diff --git a/applications/solvers/molecularDynamics/gnemdFoam/Make/options b/applications/solvers/molecularDynamics/gnemdFoam/Make/options
index 80f977345684ed70cfcff7d09a17b0dc1a7770d0..89431d062560428f33fd5f5986f6b937270edee1 100755
--- a/applications/solvers/molecularDynamics/gnemdFoam/Make/options
+++ b/applications/solvers/molecularDynamics/gnemdFoam/Make/options
@@ -1,5 +1,6 @@
EXE_INC = \
- -I$(LIB_SRC)/lagrangian/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
-I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/lagrangian/basic/lnInclude \
-I$(LIB_SRC)/meshTools/lnInclude
@@ -8,4 +9,5 @@ EXE_LIBS = \
-lmeshTools \
-lfiniteVolume \
-llagrangian \
- -lmolecule
+ -lmolecule \
+ -lpotential
diff --git a/applications/solvers/molecularDynamics/gnemdFoam/gnemdFoam.C b/applications/solvers/molecularDynamics/gnemdFoam/gnemdFoam.C
old mode 100755
new mode 100644
diff --git a/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options b/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options
index 80f977345684ed70cfcff7d09a17b0dc1a7770d0..89431d062560428f33fd5f5986f6b937270edee1 100755
--- a/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options
+++ b/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options
@@ -1,5 +1,6 @@
EXE_INC = \
- -I$(LIB_SRC)/lagrangian/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
-I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/lagrangian/basic/lnInclude \
-I$(LIB_SRC)/meshTools/lnInclude
@@ -8,4 +9,5 @@ EXE_LIBS = \
-lmeshTools \
-lfiniteVolume \
-llagrangian \
- -lmolecule
+ -lmolecule \
+ -lpotential
diff --git a/applications/solvers/molecularDynamics/mdEquilibrationFoam/mdEquilibrationFoam.C b/applications/solvers/molecularDynamics/mdEquilibrationFoam/mdEquilibrationFoam.C
old mode 100755
new mode 100644
diff --git a/applications/solvers/molecularDynamics/mdEquilibrationFoam/readmdEquilibrationDict.H b/applications/solvers/molecularDynamics/mdEquilibrationFoam/readmdEquilibrationDict.H
old mode 100755
new mode 100644
diff --git a/applications/utilities/mesh/manipulation/setSet/.setSet b/applications/utilities/mesh/manipulation/setSet/.setSet
deleted file mode 100644
index ff604669be5caa27f3a0073fdc8fb1e8f21bfd5f..0000000000000000000000000000000000000000
--- a/applications/utilities/mesh/manipulation/setSet/.setSet
+++ /dev/null
@@ -1 +0,0 @@
-quit
diff --git a/applications/utilities/mesh/manipulation/setSet/setSet.C b/applications/utilities/mesh/manipulation/setSet/setSet.C
index c4e6b21162333db17eb973a51f5a75934cfa8693..4790e0ffc2f559a1460581b14b9651f50dec323c 100644
--- a/applications/utilities/mesh/manipulation/setSet/setSet.C
+++ b/applications/utilities/mesh/manipulation/setSet/setSet.C
@@ -405,64 +405,71 @@ bool doCommand
backup(mesh, setName, currentSet, setName + "_old");
}
- if (action == topoSetSource::CLEAR)
+ switch (action)
{
- // Already handled above by not reading
- }
- else if (action == topoSetSource::INVERT)
- {
- currentSet.invert(currentSet.maxSize(mesh));
- }
- else if (action == topoSetSource::LIST)
- {
- currentSet.writeDebug(Pout, mesh, 100);
- Pout<< endl;
- }
- else if (action == topoSetSource::SUBSET)
- {
- if (is >> sourceType)
+ case topoSetSource::CLEAR:
{
- autoPtr<topoSetSource> setSource
- (
- topoSetSource::New
+ // Already handled above by not reading
+ break;
+ }
+ case topoSetSource::INVERT:
+ {
+ currentSet.invert(currentSet.maxSize(mesh));
+ break;
+ }
+ case topoSetSource::LIST:
+ {
+ currentSet.writeDebug(Pout, mesh, 100);
+ Pout<< endl;
+ break;
+ }
+ case topoSetSource::SUBSET:
+ {
+ if (is >> sourceType)
+ {
+ autoPtr<topoSetSource> setSource
+ (
+ topoSetSource::New
+ (
+ sourceType,
+ mesh,
+ is
+ )
+ );
+
+ // Backup current set.
+ topoSet oldSet
(
- sourceType,
mesh,
- is
- )
- );
+ currentSet.name() + "_old2",
+ currentSet
+ );
- // Backup current set.
- topoSet oldSet
- (
- mesh,
- currentSet.name() + "_old2",
- currentSet
- );
+ currentSet.clear();
+ currentSet.resize(oldSet.size());
+ setSource().applyToSet(topoSetSource::NEW, currentSet);
- currentSet.clear();
- currentSet.resize(oldSet.size());
- setSource().applyToSet(topoSetSource::NEW, currentSet);
-
- // Combine new value of currentSet with old one.
- currentSet.subset(oldSet);
+ // Combine new value of currentSet with old one.
+ currentSet.subset(oldSet);
+ }
+ break;
}
- }
- else
- {
- if (is >> sourceType)
+ default:
{
- autoPtr<topoSetSource> setSource
- (
- topoSetSource::New
+ if (is >> sourceType)
+ {
+ autoPtr<topoSetSource> setSource
(
- sourceType,
- mesh,
- is
- )
- );
-
- setSource().applyToSet(action, currentSet);
+ topoSetSource::New
+ (
+ sourceType,
+ mesh,
+ is
+ )
+ );
+
+ setSource().applyToSet(action, currentSet);
+ }
}
}
@@ -532,7 +539,7 @@ bool doCommand
}
}
- return error;
+ return !error;
}
@@ -612,31 +619,36 @@ commandStatus parseType
switch(stat)
{
case polyMesh::UNCHANGED:
+ {
Pout<< " mesh not changed." << endl;
- break;
-
+ break;
+ }
case polyMesh::POINTS_MOVED:
+ {
Pout<< " points moved; topology unchanged." << endl;
- break;
-
+ break;
+ }
case polyMesh::TOPO_CHANGE:
+ {
Pout<< " topology changed; patches unchanged." << nl
<< " ";
printMesh(runTime, mesh);
-
- break;
-
+ break;
+ }
case polyMesh::TOPO_PATCH_CHANGE:
+ {
Pout<< " topology changed and patches changed." << nl
<< " ";
printMesh(runTime, mesh);
- break;
-
+ break;
+ }
default:
+ {
FatalErrorIn("parseType") << "Illegal mesh update state "
<< stat << abort(FatalError);
- break;
+ break;
+ }
}
return INVALID;
diff --git a/applications/utilities/miscellaneous/patchSummary/Make/files b/applications/utilities/miscellaneous/patchSummary/Make/files
new file mode 100644
index 0000000000000000000000000000000000000000..62485dc33de9161e3fb50271da07a5a003cacf22
--- /dev/null
+++ b/applications/utilities/miscellaneous/patchSummary/Make/files
@@ -0,0 +1,3 @@
+patchSummary.C
+
+EXE = $(FOAM_USER_APPBIN)/patchSummary
diff --git a/applications/utilities/miscellaneous/patchSummary/Make/options b/applications/utilities/miscellaneous/patchSummary/Make/options
new file mode 100644
index 0000000000000000000000000000000000000000..fa15f124528ebfcaf279a88a73a0d7954f2e9dc1
--- /dev/null
+++ b/applications/utilities/miscellaneous/patchSummary/Make/options
@@ -0,0 +1,5 @@
+EXE_INC = \
+ -I$(LIB_SRC)/finiteVolume/lnInclude
+
+EXE_LIBS = \
+ -lfiniteVolume
diff --git a/applications/utilities/miscellaneous/patchSummary/patchSummary.C b/applications/utilities/miscellaneous/patchSummary/patchSummary.C
new file mode 100644
index 0000000000000000000000000000000000000000..a2f8c986bace4eea8a205868179f73d686d2911a
--- /dev/null
+++ b/applications/utilities/miscellaneous/patchSummary/patchSummary.C
@@ -0,0 +1,117 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Application
+ patchSummary
+
+Description
+ Writes fields and boundary condition info for each patch at each requested
+ time instance.
+
+\*---------------------------------------------------------------------------*/
+
+#include "fvCFD.H"
+#include "volFields.H"
+#include "IOobjectList.H"
+#include "patchSummaryTemplates.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+int main(int argc, char *argv[])
+{
+
+# include "addTimeOptions.H"
+# include "setRootCase.H"
+# include "createTime.H"
+
+ // Get times list
+ instantList Times = runTime.times();
+
+ // set startTime and endTime depending on -time and -latestTime options
+# include "checkTimeOptions.H"
+
+ runTime.setTime(Times[startTime], startTime);
+
+# include "createMesh.H"
+
+ for (label i=startTime; i<endTime; i++)
+ {
+ runTime.setTime(Times[i], i);
+
+ Info<< "Time = " << runTime.timeName() << nl << endl;
+
+ const IOobjectList fieldObjs(mesh, runTime.timeName());
+
+ const wordList objNames = fieldObjs.names();
+
+ PtrList<volScalarField> vsf(objNames.size());
+ PtrList<volVectorField> vvf(objNames.size());
+ PtrList<volSphericalTensorField> vsptf(objNames.size());
+ PtrList<volSymmTensorField> vsytf(objNames.size());
+ PtrList<volTensorField> vtf(objNames.size());
+
+ Info<< "Valid fields:" << endl;
+
+ forAll(objNames, objI)
+ {
+ IOobject obj
+ (
+ objNames[objI],
+ runTime.timeName(),
+ mesh,
+ IOobject::MUST_READ
+ );
+
+ if (obj.headerOk())
+ {
+ addToFieldList<scalar>(vsf, obj, objI, mesh);
+ addToFieldList<vector>(vvf, obj, objI, mesh);
+ addToFieldList<sphericalTensor>(vsptf, obj, objI, mesh);
+ addToFieldList<symmTensor>(vsytf, obj, objI, mesh);
+ addToFieldList<tensor>(vtf, obj, objI, mesh);
+ }
+ }
+
+ Info<< endl;
+
+ const polyBoundaryMesh& bm = mesh.boundaryMesh();
+ forAll(bm, patchI)
+ {
+ Info<< "Patch: " << bm[patchI].name() << nl;
+ outputFieldList<scalar>(vsf, patchI);
+ outputFieldList<vector>(vvf, patchI);
+ outputFieldList<sphericalTensor>(vsptf, patchI);
+ outputFieldList<symmTensor>(vsytf, patchI);
+ outputFieldList<tensor>(vtf, patchI);
+ Info << endl;
+ }
+ }
+
+ Info << "End\n" << endl;
+
+ return 0;
+}
+
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialI.H b/applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.C
old mode 100755
new mode 100644
similarity index 53%
rename from src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialI.H
rename to applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.C
index 3a3efa223aa8a269bf58ffaa18e9e6c194fc9f46..57123fd117a856eb0ad5eab044ba9661c0b9cc91
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialI.H
+++ b/applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.C
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -22,80 +22,53 @@ License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-\*---------------------------------------------------------------------------*/
-
-inline Foam::scalar Foam::pairPotential::m() const
-{
- return m_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::gamma() const
-{
- return gamma_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::rm() const
-{
- return rm_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::epsilon() const
-{
- return epsilon_;
-}
+\*---------------------------------------------------------------------------*/
-inline Foam::scalar Foam::pairPotential::rCut() const
-{
- return rCut_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::rCutSqr() const
-{
- return rCutSqr_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::rMin() const
-{
- return rMin_;
-}
-
-
-inline Foam::scalar Foam::pairPotential::dr() const
-{
- return dr_;
-}
-
+#include "patchSummaryTemplates.H"
+#include "IOmanip.H"
-// * * * * * * * * * * * * * * * Friend Operators * * * * * * * * * * * * * //
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-inline bool Foam::operator==
+template<class Type>
+void Foam::addToFieldList
(
- const pairPotential& a,
- const pairPotential& b
+ PtrList<GeometricField<Type, fvPatchField, volMesh> >& fieldList,
+ const IOobject& obj,
+ const label fieldI,
+ const fvMesh& mesh
)
{
- return
- (a.m() == b.m())
- && (a.gamma() == b.gamma())
- && (a.rm() == b.rm())
- && (a.epsilon() == b.epsilon())
- && (a.rCut() == b.rCut());
+ typedef GeometricField<Type, fvPatchField, volMesh> fieldType;
+
+ if (obj.headerClassName() == fieldType::typeName)
+ {
+ fieldList.set
+ (
+ fieldI,
+ new fieldType(obj, mesh)
+ );
+ Info<< " " << fieldType::typeName << tab << obj.name() << endl;
+ }
}
-inline bool Foam::operator!=
+template<class Type>
+void Foam::outputFieldList
(
- const pairPotential& a,
- const pairPotential& b
+ PtrList<GeometricField<Type, fvPatchField, volMesh> >& fieldList,
+ const label patchI
)
{
- return !(a == b);
+ forAll(fieldList, fieldI)
+ {
+ if (fieldList.set(fieldI))
+ {
+ Info<< " " << pTraits<Type>::typeName << tab << tab
+ << fieldList[fieldI].name() << tab << tab
+ << fieldList[fieldI].boundaryField()[patchI].type() << nl;
+ }
+ }
}
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialI.H b/applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.H
old mode 100755
new mode 100644
similarity index 67%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialI.H
rename to applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.H
index d9ca0dae1a60582760f914e8ae621621a2b19d16..e29db21fc3fc9dc074b4472da2348ee44c187541
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialI.H
+++ b/applications/utilities/miscellaneous/patchSummary/patchSummaryTemplates.H
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -24,33 +24,42 @@ License
\*---------------------------------------------------------------------------*/
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-namespace Foam
-{
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
+#ifndef patchSummaryTemplates_H
+#define patchSummaryTemplates_H
-inline const word& tetherPotential::tetherPotentialName() const
-{
- return tetherPotentialName_;
-}
+#include "fvCFD.H"
+#include "volFields.H"
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-inline const word& tetherPotential::tetherPotentialType() const
+namespace Foam
{
- return tetherPotentialType_;
-}
+ template<class Type>
+ void addToFieldList
+ (
+ PtrList<GeometricField<Type, fvPatchField, volMesh> >& fieldList,
+ const IOobject& obj,
+ const label fieldI,
+ const fvMesh& mesh
+ );
+
+ template<class Type>
+ void outputFieldList
+ (
+ PtrList<GeometricField<Type, fvPatchField, volMesh> >& fieldList,
+ const label patchI
+ );
+} // End namespace Foam
-inline scalar tetherPotential::springConstant() const
-{
- return springConstant_;
-}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+#ifdef NoRepository
+# include "patchSummaryTemplates.C"
+#endif
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-} // End namespace Foam
+#endif
// ************************************************************************* //
diff --git a/applications/utilities/preProcessing/molConfig/Make/options b/applications/utilities/preProcessing/molConfig/Make/options
index 196a4d66ddba259f0d7547f781a9c925db63b0eb..aab9a2ca4f7e9119ebfa389b5b14b74911317f1a 100755
--- a/applications/utilities/preProcessing/molConfig/Make/options
+++ b/applications/utilities/preProcessing/molConfig/Make/options
@@ -3,7 +3,8 @@ EXE_INC = \
-I$(velocityDistributions) \
-I$(LIB_SRC)/meshTools/lnInclude \
-I$(LIB_SRC)/dynamicMesh/lnInclude \
- -I$(LIB_SRC)/lagrangian/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
-I$(LIB_SRC)/lagrangian/basic/lnInclude \
-I$(LIB_SRC)/finiteVolume/lnInclude
@@ -12,4 +13,5 @@ EXE_LIBS = \
-ldynamicMesh \
-lfiniteVolume \
-llagrangian \
- -lmolecule
+ -lmolecule \
+ -lpotential
diff --git a/bin/foamLog b/bin/foamLog
index 28e97a46306a5692506731190fbaa8c167d4fd25..0848d50cc1b7c6f2eeb56cef3c4590da7f0456f0 100755
--- a/bin/foamLog
+++ b/bin/foamLog
@@ -47,7 +47,7 @@ printUsage() {
cat <<LABUSAGE
$PROGNAME - extracts xy files from Foam logs.
-Usage: $PROGNAME [-n][-s] <root> <case> <log>
+Usage: $PROGNAME [-n][-s] <log>
extracts xy files from log
$PROGNAME -l <log>
lists but does not extract
@@ -82,11 +82,11 @@ files with the extracted data only.
The query database is a simple text format with three entries per line,
separated with '/'. Column 1 is the name of the variable (cannot contain
-spaces), column 2 is the regular expression to select the line and
-column 3 is the string to select the column inside the line. The value
-taken will be the first (non-space)word after this column.
-The database will either be \$HOME/.${PROGNAME}.db or if not found
-$PROGDIR/${PROGNAME}.db.
+spaces), column 2 is the extended regular expression (egrep) to select
+the line and column 3 is the string (fgrep) to select the column inside the
+line. The value taken will be the first (non-space)word after this
+column. The database will either be \$HOME/.${PROGNAME}.db or if not
+found $PROGDIR/${PROGNAME}.db.
Option -s suppresses the default information and only prints the extracted
variables.
@@ -105,7 +105,7 @@ myEcho() {
# getSolvedVars logFile
# Prints names of all 'solved for' variables in the log file.
getSolvedVars() {
- grep ' Solving for ' $1 | fgrep ',' | sed -e 's/.* Solving for \([^,]*\)[,:].*/\1/' | sort -u
+ fgrep ' Solving for ' $1 | fgrep ',' | sed -e 's/.* Solving for \([^,]*\)[,:].*/\1/' | sort -u
}
@@ -163,7 +163,7 @@ getAllQueries() {
for var in $dbQueries
do
getQueries $1 "$var"
- line=`grep "$LINEQ" $2`
+ line=`egrep "$LINEQ" $2`
if [ "$line" ]; then
column=`echo "$line" | fgrep "$NUMQ"`
if [ "$column" ]; then
@@ -228,14 +228,13 @@ if [ "$LISTONLY" ]; then
exit 0
fi
-if [ $# -ne 3 ]; then
+if [ $# -ne 1 ]; then
printUsage
exit 1
fi
-ROOT=$1
-CASE=$2
-LOG=$3
+CASEDIR=.
+LOG=$1
if [ ! -r $LOG ]; then
echo "$PROGNAME: Cannot read log $LOG"
exit 1
@@ -244,13 +243,13 @@ fi
QUERYNAMES=`getAllQueries $DBFILE $LOG`
-if [ ! "$ROOT" -o ! "$CASE" ]; then
+if [ ! "$CASEDIR" ]; then
printUsage
exit 1
fi
-if [ ! -d "$ROOT/$CASE" ]; then
- echo "$PROGNAME: Cannot read $ROOT/$CASE"
+if [ ! -d "$CASEDIR" ]; then
+ echo "$PROGNAME: Cannot read $CASEDIR"
exit 1
fi
@@ -262,16 +261,14 @@ fi
#-- Make logs dir in case directory and put awk file there.
-mkdir -p $ROOT/$CASE/logs
-AWKFILE=$ROOT/$CASE/logs/$PROGNAME.awk
+mkdir -p $CASEDIR/logs
+AWKFILE=$CASEDIR/logs/$PROGNAME.awk
myEcho "Using:"
-myEcho " root : $ROOT"
-myEcho " case : $CASE"
myEcho " log : $LOG"
myEcho " database : $DBFILE"
myEcho " awk file : $AWKFILE"
-myEcho " files to : $ROOT/$CASE/logs"
+myEcho " files to : $CASEDIR/logs"
myEcho ""
@@ -364,19 +361,19 @@ cat <<LABSOLVE >> $AWKFILE
varName=varNameVal[1]
file=varName "_" subIter[varName]++
- file="$ROOT/$CASE/logs/" file
+ file="$CASEDIR/logs/" file
extract(\$0, "Initial residual = ", val)
print $TIMENAME "\t" val[1] > file
varName=varNameVal[1] "FinalRes"
file=varName "_" subIter[varName]++
- file="$ROOT/$CASE/logs/" file
+ file="$CASEDIR/logs/" file
extract(\$0, "Final residual = ", val)
print $TIMENAME "\t" val[1] > file
varName=varNameVal[1] "Iters"
file=varName "_" subIter[varName]++
- file="$ROOT/$CASE/logs/" file
+ file="$CASEDIR/logs/" file
extract(\$0, "No Iterations ", val)
print $TIMENAME "\t" val[1] > file
}
@@ -393,7 +390,7 @@ do
echo "#-- Extraction of $queryName" >> $AWKFILE
echo "/$LINEQ/ {" >> $AWKFILE
echo " extract(\$0, \"$NUMQ\", val)" >> $AWKFILE
- echo " file=\"$ROOT/$CASE/logs/${queryName}_\" ${counter}" >> $AWKFILE
+ echo " file=\"$CASEDIR/logs/${queryName}_\" ${counter}" >> $AWKFILE
echo " print $TIMENAME \"\\t\" val[1] > file" >> $AWKFILE
echo " ${counter}++" >> $AWKFILE
echo "}" >> $AWKFILE
diff --git a/bin/foamLog.db b/bin/foamLog.db
index 933dae1a8d80e563caeb656a423104c3bf0fa950..49d551f32c42fdac5f9e3b0944a983d2cee8e96c 100644
--- a/bin/foamLog.db
+++ b/bin/foamLog.db
@@ -48,6 +48,6 @@ epsMax/bounding epsilon,/max:
epsAvg/bounding epsilon,/average:
#- gamma bounding
-gammaMin/Min\(gamma\) =/Min(gamma) =
-gammaMax/Max\(gamma\) =/Max(gamma) =
+gammaMin/Min\(gamma\) =/Min(gamma) =
+gammaMax/Max\(gamma\) =/Max(gamma) =
diff --git a/bin/upgradeTurbulenceProperties b/bin/upgradeTurbulenceProperties
new file mode 100755
index 0000000000000000000000000000000000000000..35de08f0937380d713bc10626ed25b11c3e15791
--- /dev/null
+++ b/bin/upgradeTurbulenceProperties
@@ -0,0 +1,85 @@
+#!/bin/sh
+#------------------------------------------------------------------------------
+# ========= |
+# \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+# \\ / O peration |
+# \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+# \\/ M anipulation |
+#------------------------------------------------------------------------------
+# License
+# This file is part of OpenFOAM.
+#
+# OpenFOAM is free software; you can redistribute it and/or modify it
+# under the terms of the GNU General Public License as published by the
+# Free Software Foundation; either version 2 of the License, or (at your
+# option) any later version.
+#
+# OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+# FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+# for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with OpenFOAM; if not, write to the Free Software Foundation,
+# Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+#
+# Script
+# upgradeTurbulenceProperties
+#
+# Description
+# Upgrade the turbulenceProperties dictionary to the new format employed
+# in OpenFOAM version 1.5
+# - RAS turbulence models now defined by the RASProperties dictionary,
+# and RASModel keyword, and
+# - LES turbulence models now defined by the LESProperties dictionary,
+# and LESModel keyword.
+#
+#------------------------------------------------------------------------------
+
+printUsage()
+{
+ echo "Usage: `basename $0` <turbulenceProperties>"
+ echo " Where <turbulenceProperties> is the full path to the"
+ echo " turbulenceProperties dictionary"
+}
+
+convertDict()
+{
+ echo " Identified $1 turbulence model"
+
+ sed -e "s/turbulenceProperties/$1Properties/" \
+ -e "s/$2/$1Model/" \
+ -e "s/[a-zA-Z0-9]* [ ]*\[[0-9 ]*\]//" \
+ $3 > "$outputPath/$1Properties"
+
+ echo " written $1Properties to $outputPath/"
+}
+
+outputPath=`dirname $1`
+
+if [ $# -ne 1 ]; then
+ printUsage
+ exit 1
+elif [ ! -e $1 ]; then
+ echo " Error: file $1 does not exist"
+ echo ""
+ printUsage
+ exit 1
+fi
+
+# Identify type of turbulence model
+RAS=`grep turbulenceModel $1`
+LES=`grep LESmodel $1`
+
+if [ -n "$RAS" ]; then
+ convertDict "RAS" "turbulenceModel" $1
+elif [ -n "$LES" ]; then
+ convertDict "LES" "LESmodel" $1
+else
+ echo "Unable to determine turbulence model type - nothing changed"
+ exit 1
+fi
+
+echo "done."
+
+exit 0
diff --git a/doc/Doxygen/tools/README b/doc/Doxygen/tools/README
index 0a3a9ceecbdebda2b4685489d2c8a458f56af78a..86c4e8ae734d2080c5ac23d0fed4c7130236bbcd 100644
--- a/doc/Doxygen/tools/README
+++ b/doc/Doxygen/tools/README
@@ -11,4 +11,5 @@ Misc Tools
1. find-templateInComments
2. find-its
3. find-junkFiles
+4. find-longlines
diff --git a/doc/Doxygen/tools/find-longlines b/doc/Doxygen/tools/find-longlines
new file mode 100755
index 0000000000000000000000000000000000000000..c5294715d8c3a6e878fa1098f99e9bd68e1c73f6
--- /dev/null
+++ b/doc/Doxygen/tools/find-longlines
@@ -0,0 +1,46 @@
+#!/usr/bin/perl -w
+use strict;
+use File::Find ();
+
+# -----------------------------------------------------------------------------
+#
+# Script
+# find-longlines
+#
+# Description
+# Search for *.[CH] files that exceed the 80-column width
+#
+# - print filename lineNumber and offending line (with truncation point)
+#
+# -----------------------------------------------------------------------------
+
+my $maxlen = 80;
+my $re_filespec = qr{^.+\.[CH]$};
+my $count;
+
+sub wanted {
+ unless ( lstat($_) and -f _ and -r _ and not -l _ and /$re_filespec/ ) {
+ return;
+ }
+
+ local @ARGV = $_;
+ while (<>) {
+ chomp;
+ s{\s+$}{}; # trim
+
+ if ( $maxlen < length ) {
+ $count++;
+ substr( $_, $maxlen, 0 ) = "||->>"; # show truncation point
+ print "$ARGV $. $_\n";
+ }
+ }
+ close ARGV;
+}
+
+## Traverse desired filesystems
+for my $dir (@ARGV) {
+ no warnings 'File::Find';
+ warn "(**) checking '$dir' ...\n";
+ File::Find::find( { wanted => \&wanted }, $dir );
+}
+
diff --git a/src/OpenFOAM/db/IOstreams/gzstream/gzstream.C.1.7 b/src/OpenFOAM/db/IOstreams/gzstream/gzstream.C.1.7
deleted file mode 100644
index 361609a24ab28cde75715982ae7202369b1b20bf..0000000000000000000000000000000000000000
--- a/src/OpenFOAM/db/IOstreams/gzstream/gzstream.C.1.7
+++ /dev/null
@@ -1,165 +0,0 @@
-// ============================================================================
-// gzstream, C++ iostream classes wrapping the zlib compression library.
-// Copyright (C) 2001 Deepak Bandyopadhyay, Lutz Kettner
-//
-// This library is free software; you can redistribute it and/or
-// modify it under the terms of the GNU Lesser General Public
-// License as published by the Free Software Foundation; either
-// version 2.1 of the License, or (at your option) any later version.
-//
-// This library is distributed in the hope that it will be useful,
-// but WITHOUT ANY WARRANTY; without even the implied warranty of
-// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
-// Lesser General Public License for more details.
-//
-// You should have received a copy of the GNU Lesser General Public
-// License along with this library; if not, write to the Free Software
-// Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
-// ============================================================================
-//
-// File : gzstream.C
-// Revision : $Revision: 1.7 $
-// Revision_date : $Date: 2003/01/08 14:41:27 $
-// Author(s) : Deepak Bandyopadhyay, Lutz Kettner
-//
-// Standard streambuf implementation following Nicolai Josuttis, "The
-// Standard C++ Library".
-// ============================================================================
-
-#include <gzstream.h>
-#include <iostream>
-#include <string.h> // for memcpy
-
-#ifdef GZSTREAM_NAMESPACE
-namespace GZSTREAM_NAMESPACE {
-#endif
-
-// ----------------------------------------------------------------------------
-// Internal classes to implement gzstream. See header file for user classes.
-// ----------------------------------------------------------------------------
-
-// --------------------------------------
-// class gzstreambuf:
-// --------------------------------------
-
-gzstreambuf* gzstreambuf::open( const char* name, int open_mode) {
- if ( is_open())
- return reinterpret_cast<gzstreambuf*>(0);
- mode = open_mode;
- // no append nor read/write mode
- if ((mode & std::ios::ate) || (mode & std::ios::app)
- || ((mode & std::ios::in) && (mode & std::ios::out)))
- return reinterpret_cast<gzstreambuf*>(0);
- char fmode[10];
- char* fmodeptr = fmode;
- if ( mode & std::ios::in)
- *fmodeptr++ = 'r';
- else if ( mode & std::ios::out)
- *fmodeptr++ = 'w';
- *fmodeptr++ = 'b';
- *fmodeptr = '\0';
- file = gzopen( name, fmode);
- if (file == 0)
- return reinterpret_cast<gzstreambuf*>(0);
- opened = 1;
- return this;
-}
-
-gzstreambuf * gzstreambuf::close() {
- if ( is_open()) {
- sync();
- opened = 0;
- if ( gzclose( file) == Z_OK)
- return this;
- }
- return reinterpret_cast<gzstreambuf*>(0);
-}
-
-int gzstreambuf::underflow() { // used for input buffer only
- if ( gptr() && ( gptr() < egptr()))
- return * reinterpret_cast<unsigned char *>( gptr());
-
- if ( ! (mode & std::ios::in) || ! opened)
- return EOF;
- // Josuttis' implementation of inbuf
- int n_putback = gptr() - eback();
- if ( n_putback > 4)
- n_putback = 4;
- memcpy( buffer + (4 - n_putback), gptr() - n_putback, n_putback);
-
- int num = gzread( file, buffer+4, bufferSize-4);
- if (num <= 0) // ERROR or EOF
- return EOF;
-
- // reset buffer pointers
- setg( buffer + (4 - n_putback), // beginning of putback area
- buffer + 4, // read position
- buffer + 4 + num); // end of buffer
-
- // return next character
- return * reinterpret_cast<unsigned char *>( gptr());
-}
-
-int gzstreambuf::flush_buffer() {
- // Separate the writing of the buffer from overflow() and
- // sync() operation.
- int w = pptr() - pbase();
- if ( gzwrite( file, pbase(), w) != w)
- return EOF;
- pbump( -w);
- return w;
-}
-
-int gzstreambuf::overflow( int c) { // used for output buffer only
- if ( ! ( mode & std::ios::out) || ! opened)
- return EOF;
- if (c != EOF) {
- *pptr() = c;
- pbump(1);
- }
- if ( flush_buffer() == EOF)
- return EOF;
- return c;
-}
-
-int gzstreambuf::sync() {
- // Changed to use flush_buffer() instead of overflow( EOF)
- // which caused improper behavior with std::endl and flush(),
- // bug reported by Vincent Ricard.
- if ( pptr() && pptr() > pbase()) {
- if ( flush_buffer() == EOF)
- return -1;
- }
- return 0;
-}
-
-// --------------------------------------
-// class gzstreambase:
-// --------------------------------------
-
-gzstreambase::gzstreambase( const char* name, int mode) {
- init( &buf);
- open( name, mode);
-}
-
-gzstreambase::~gzstreambase() {
- buf.close();
-}
-
-void gzstreambase::open( const char* name, int open_mode) {
- if ( ! buf.open( name, open_mode))
- clear( rdstate() | std::ios::badbit);
-}
-
-void gzstreambase::close() {
- if ( buf.is_open())
- if ( ! buf.close())
- clear( rdstate() | std::ios::badbit);
-}
-
-#ifdef GZSTREAM_NAMESPACE
-} // namespace GZSTREAM_NAMESPACE
-#endif
-
-// ============================================================================
-// EOF //
diff --git a/src/OpenFOAM/db/IOstreams/gzstream/gzstream.h.1.5 b/src/OpenFOAM/db/IOstreams/gzstream/gzstream.h.1.5
deleted file mode 100644
index 861653f4810f244e60ec1e049ec60bc903a573ce..0000000000000000000000000000000000000000
--- a/src/OpenFOAM/db/IOstreams/gzstream/gzstream.h.1.5
+++ /dev/null
@@ -1,121 +0,0 @@
-// ============================================================================
-// gzstream, C++ iostream classes wrapping the zlib compression library.
-// Copyright (C) 2001 Deepak Bandyopadhyay, Lutz Kettner
-//
-// This library is free software; you can redistribute it and/or
-// modify it under the terms of the GNU Lesser General Public
-// License as published by the Free Software Foundation; either
-// version 2.1 of the License, or (at your option) any later version.
-//
-// This library is distributed in the hope that it will be useful,
-// but WITHOUT ANY WARRANTY; without even the implied warranty of
-// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
-// Lesser General Public License for more details.
-//
-// You should have received a copy of the GNU Lesser General Public
-// License along with this library; if not, write to the Free Software
-// Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
-// ============================================================================
-//
-// File : gzstream.h
-// Revision : $Revision: 1.5 $
-// Revision_date : $Date: 2002/04/26 23:30:15 $
-// Author(s) : Deepak Bandyopadhyay, Lutz Kettner
-//
-// Standard streambuf implementation following Nicolai Josuttis, "The
-// Standard C++ Library".
-// ============================================================================
-
-#ifndef GZSTREAM_H
-#define GZSTREAM_H 1
-
-// standard C++ with new header file names and std:: namespace
-#include <iostream>
-#include <fstream>
-#include <zlib.h>
-
-#ifdef GZSTREAM_NAMESPACE
-namespace GZSTREAM_NAMESPACE {
-#endif
-
-// ----------------------------------------------------------------------------
-// Internal classes to implement gzstream. See below for user classes.
-// ----------------------------------------------------------------------------
-
-class gzstreambuf : public std::streambuf {
-private:
- static const int bufferSize = 47+256; // size of data buff
- // totals 512 bytes under g++ for igzstream at the end.
-
- gzFile file; // file handle for compressed file
- char buffer[bufferSize]; // data buffer
- char opened; // open/close state of stream
- int mode; // I/O mode
-
- int flush_buffer();
-public:
- gzstreambuf() : opened(0) {
- setp( buffer, buffer + (bufferSize-1));
- setg( buffer + 4, // beginning of putback area
- buffer + 4, // read position
- buffer + 4); // end position
- // ASSERT: both input & output capabilities will not be used together
- }
- int is_open() { return opened; }
- gzstreambuf* open( const char* name, int open_mode);
- gzstreambuf* close();
- ~gzstreambuf() { close(); }
-
- virtual int overflow( int c = EOF);
- virtual int underflow();
- virtual int sync();
-};
-
-class gzstreambase : virtual public std::ios {
-protected:
- gzstreambuf buf;
-public:
- gzstreambase() { init(&buf); }
- gzstreambase( const char* name, int open_mode);
- ~gzstreambase();
- void open( const char* name, int open_mode);
- void close();
- gzstreambuf* rdbuf() { return &buf; }
-};
-
-// ----------------------------------------------------------------------------
-// User classes. Use igzstream and ogzstream analogously to ifstream and
-// ofstream respectively. They read and write files based on the gz*
-// function interface of the zlib. Files are compatible with gzip compression.
-// ----------------------------------------------------------------------------
-
-class igzstream : public gzstreambase, public std::istream {
-public:
- igzstream() : std::istream( &buf) {}
- igzstream( const char* name, int open_mode = std::ios::in)
- : gzstreambase( name, open_mode), std::istream( &buf) {}
- gzstreambuf* rdbuf() { return gzstreambase::rdbuf(); }
- void open( const char* name, int open_mode = std::ios::in) {
- gzstreambase::open( name, open_mode);
- }
-};
-
-class ogzstream : public gzstreambase, public std::ostream {
-public:
- ogzstream() : std::ostream( &buf) {}
- ogzstream( const char* name, int mode = std::ios::out)
- : gzstreambase( name, mode), std::ostream( &buf) {}
- gzstreambuf* rdbuf() { return gzstreambase::rdbuf(); }
- void open( const char* name, int open_mode = std::ios::out) {
- gzstreambase::open( name, open_mode);
- }
-};
-
-#ifdef GZSTREAM_NAMESPACE
-} // namespace GZSTREAM_NAMESPACE
-#endif
-
-#endif // GZSTREAM_H
-// ============================================================================
-// EOF //
-
diff --git a/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriver.H b/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriver.H
index 6576e3699c4b6829866372e841cfabbc54623ce0..790ef687b9acdad60f8d5c2414b966f28a082298 100644
--- a/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriver.H
+++ b/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriver.H
@@ -803,7 +803,7 @@ public:
(
const dictionary& shrinkDict,
const dictionary& motionDict,
- const scalar nAllowableErrors,
+ const label nAllowableErrors,
motionSmoother&
);
diff --git a/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriverLayers.C b/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriverLayers.C
index 1cfbee79d4f8c92d52862f13fc5974eeec17715c..1de6e845fb7ac8450e6ea297cf38c8dba199333a 100644
--- a/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriverLayers.C
+++ b/src/autoMesh/autoHexMesh/autoHexMeshDriver/autoHexMeshDriverLayers.C
@@ -2346,7 +2346,7 @@ void Foam::autoHexMeshDriver::addLayers
(
const dictionary& shrinkDict,
const dictionary& motionDict,
- const scalar nAllowableErrors,
+ const label nAllowableErrors,
motionSmoother& meshMover
)
{
diff --git a/src/finiteVolume/Make/files b/src/finiteVolume/Make/files
index c899636dcebacea6a46daa4b7111e53d9fe35a89..d0e560c73b995f7119c7741ef86f4c906ff0c1a9 100644
--- a/src/finiteVolume/Make/files
+++ b/src/finiteVolume/Make/files
@@ -103,8 +103,6 @@ $(derivedFvPatchFields)/timeVaryingUniformTotalPressure/timeVaryingUniformTotalP
$(derivedFvPatchFields)/totalTemperature/totalTemperatureFvPatchScalarField.C
$(derivedFvPatchFields)/turbulentInlet/turbulentInletFvPatchFields.C
$(derivedFvPatchFields)/turbulentIntensityKineticEnergyInlet/turbulentIntensityKineticEnergyInletFvPatchScalarField.C
-$(derivedFvPatchFields)/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
-$(derivedFvPatchFields)/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
$(derivedFvPatchFields)/uniformFixedValue/uniformFixedValueFvPatchFields.C
$(derivedFvPatchFields)/waveTransmissive/waveTransmissiveFvPatchFields.C
diff --git a/src/finiteVolume/cfdTools/general/porousMedia/porousZone.C b/src/finiteVolume/cfdTools/general/porousMedia/porousZone.C
index 1a1d9401937107f376ca1c4ff206178ba5246667..c2fca0bbd9c9de0672eeea0e64c27d49f9a2765f 100644
--- a/src/finiteVolume/cfdTools/general/porousMedia/porousZone.C
+++ b/src/finiteVolume/cfdTools/general/porousMedia/porousZone.C
@@ -32,15 +32,28 @@ License
// * * * * * * * * * * * * Static Member Functions * * * * * * * * * * * * * //
// adjust negative resistance values to be multiplier of max value
-void Foam::porousZone::adjustNegativeResistance(vector& resist)
+void Foam::porousZone::adjustNegativeResistance(dimensionedVector& resist)
{
- scalar maxCmpt = max(0, cmptMax(resist));
+ scalar maxCmpt = max(0, cmptMax(resist.value()));
- for (label cmpt=0; cmpt < vector::nComponents; ++cmpt)
+ if (maxCmpt < 0)
{
- if (resist[cmpt] < 0)
+ FatalErrorIn
+ (
+ "Foam::porousZone::porousZone::adjustNegativeResistance"
+ "(dimensionedVector&)"
+ ) << "negative resistances! " << resist
+ << exit(FatalError);
+ }
+ else
+ {
+ vector& val = resist.value();
+ for (label cmpt=0; cmpt < vector::nComponents; ++cmpt)
{
- resist[cmpt] *= -maxCmpt;
+ if (val[cmpt] < 0)
+ {
+ val[cmpt] *= -maxCmpt;
+ }
}
}
}
@@ -71,24 +84,20 @@ Foam::porousZone::porousZone
FatalErrorIn
(
"Foam::porousZone::porousZone"
- "(const fvMesh&, const Istream&)"
+ "(const fvMesh&, const word&, const dictionary&)"
) << "cannot find porous cellZone " << name_
<< exit(FatalError);
}
- // local-to-global transformation tensor
- const tensor& E = coordSys_.R();
-
// porosity
- if (dict_.found("porosity"))
+ if (dict_.readIfPresent("porosity", porosity_))
{
- dict_.lookup("porosity") >> porosity_;
-
if (porosity_ <= 0.0 || porosity_ > 1.0)
{
FatalIOErrorIn
(
- "Foam::porousZone::porousZone(const fvMesh&, const Istream&)",
+ "Foam::porousZone::porousZone"
+ "(const fvMesh&, const word&, const dictionary&)",
dict_
)
<< "out-of-range porosity value " << porosity_
@@ -97,73 +106,64 @@ Foam::porousZone::porousZone
}
// powerLaw coefficients
- if (dict_.found("powerLaw"))
+ if (const dictionary* dictPtr = dict_.subDictPtr("powerLaw"))
{
- const dictionary& subDict = dict_.subDict("powerLaw");
- if (subDict.found("C0"))
- {
- subDict.lookup("C0") >> C0_;
- }
- if (subDict.found("C1"))
- {
- subDict.lookup("C1") >> C1_;
- }
+ dictPtr->readIfPresent("C0", C0_);
+ dictPtr->readIfPresent("C1", C1_);
}
// Darcy-Forchheimer coefficients
- if (dict_.found("Darcy"))
+ if (const dictionary* dictPtr = dict_.subDictPtr("Darcy"))
{
- const dictionary& subDict = dict_.subDict("Darcy");
-
- dimensionedVector d("d", D_.dimensions(), vector::zero);
- dimensionedVector f("f", F_.dimensions(), vector::zero);
+ // local-to-global transformation tensor
+ const tensor& E = coordSys_.R();
- if (subDict.found("d"))
+ dimensionedVector d(vector::zero);
+ if (dictPtr->readIfPresent("d", d))
{
- // d = dimensionedVector("d", subDict.lookup("d"));
- subDict.lookup("d") >> d;
- adjustNegativeResistance(d.value());
-
- }
- if (subDict.found("f"))
- {
- // f = dimensionedVector("f", subDict.lookup("f"));
- subDict.lookup("f") >> f;
- adjustNegativeResistance(f.value());
+ if (D_.dimensions() != d.dimensions())
+ {
+ FatalIOErrorIn
+ (
+ "Foam::porousZone::porousZone"
+ "(const fvMesh&, const word&, const dictionary&)",
+ dict_
+ ) << "incorrect dimensions for d: " << d.dimensions()
+ << " should be " << D_.dimensions()
+ << exit(FatalIOError);
+ }
+
+ adjustNegativeResistance(d);
+
+ D_.value().xx() = d.value().x();
+ D_.value().yy() = d.value().y();
+ D_.value().zz() = d.value().z();
+ D_.value() = (E & D_ & E.T()).value();
}
- if (D_.dimensions() != d.dimensions())
+ dimensionedVector f(vector::zero);
+ if (dictPtr->readIfPresent("f", f))
{
- FatalIOErrorIn
- (
- "Foam::porousZone::porousZone(const fvMesh&, const Istream&)",
- dict_
- ) << "incorrect dimensions for d: " << d.dimensions()
- << " should be " << D_.dimensions()
- << exit(FatalIOError);
+ if (F_.dimensions() != f.dimensions())
+ {
+ FatalIOErrorIn
+ (
+ "Foam::porousZone::porousZone"
+ "(const fvMesh&, const word&, const dictionary&)",
+ dict_
+ ) << "incorrect dimensions for f: " << f.dimensions()
+ << " should be " << F_.dimensions()
+ << exit(FatalIOError);
+ }
+
+ adjustNegativeResistance(f);
+
+ // leading 0.5 is from 1/2 * rho
+ F_.value().xx() = 0.5*f.value().x();
+ F_.value().yy() = 0.5*f.value().y();
+ F_.value().zz() = 0.5*f.value().z();
+ F_.value() = (E & F_ & E.T()).value();
}
-
- if (F_.dimensions() != f.dimensions())
- {
- FatalIOErrorIn
- (
- "Foam::porousZone::porousZone(const fvMesh&, const Istream&)",
- dict_
- ) << "incorrect dimensions for f: " << f.dimensions()
- << " should be " << F_.dimensions()
- << exit(FatalIOError);
- }
-
- D_.value().xx() = d.value().x();
- D_.value().yy() = d.value().y();
- D_.value().zz() = d.value().z();
- D_.value() = (E & D_ & E.T()).value();
-
- // leading 0.5 is from 1/2 * rho
- F_.value().xx() = 0.5*f.value().x();
- F_.value().yy() = 0.5*f.value().y();
- F_.value().zz() = 0.5*f.value().z();
- F_.value() = (E & F_ & E.T()).value();
}
// provide some feedback for the user
@@ -179,7 +179,8 @@ Foam::porousZone::porousZone
{
FatalIOErrorIn
(
- "Foam::porousZone::porousZone(const fvMesh&, const Istream&)",
+ "Foam::porousZone::porousZone"
+ "(const fvMesh&, const word&, const dictionary&)",
dict_
) << "neither powerLaw (C0/C1) "
"nor Darcy-Forchheimer law (d/f) specified"
diff --git a/src/finiteVolume/cfdTools/general/porousMedia/porousZone.H b/src/finiteVolume/cfdTools/general/porousMedia/porousZone.H
index eb58f7bb4717a7ab568dc7207d93372c9942de6c..671c39fa459482565d68056c6869d164cf4c7855 100644
--- a/src/finiteVolume/cfdTools/general/porousMedia/porousZone.H
+++ b/src/finiteVolume/cfdTools/general/porousMedia/porousZone.H
@@ -128,7 +128,7 @@ class porousZone
// Private Member Functions
//- adjust negative resistance values to be multiplier of max value
- static void adjustNegativeResistance(vector& resist);
+ static void adjustNegativeResistance(dimensionedVector& resist);
//- Power-law resistance
template<class RhoFieldType>
diff --git a/src/lagrangian/Allwmake b/src/lagrangian/Allwmake
index 567f7a10defa3445265239cb9018bddfeed28790..0a5e86bdefa2e0948fb0d6ad077e436ae7cc518f 100755
--- a/src/lagrangian/Allwmake
+++ b/src/lagrangian/Allwmake
@@ -5,4 +5,6 @@ wmake libso basic
wmake libso solidParticle
wmake libso intermediate
wmake libso dieselSpray
-wmake libso molecule
+(cd molecularDynamics && wmake libso potential)
+(cd molecularDynamics && wmake libso molecule)
+
diff --git a/src/lagrangian/molecule/Make/files b/src/lagrangian/molecularDynamics/molecule/Make/files
similarity index 83%
rename from src/lagrangian/molecule/Make/files
rename to src/lagrangian/molecularDynamics/molecule/Make/files
index d8063d097437f7ca2dfa6b8e20a74cafa47723c9..0bb1acc49b6896c3d6e2dab884b419e2c6efef4f 100755
--- a/src/lagrangian/molecule/Make/files
+++ b/src/lagrangian/molecularDynamics/molecule/Make/files
@@ -11,11 +11,6 @@ referredMolecule = referredMolecule
referredCellList = referredCellList
referredCell = referredCell
referralLists = referralLists
-
-potentials = potentials
-pairPotential = $(potentials)/pairPotential
-tetherPotential = $(potentials)/tetherPotential
-
$(distribution)/distribution.C
$(reducedUnits)/reducedUnits.C
@@ -42,11 +37,6 @@ $(moleculeCloud)/moleculeCloudIntegrateEquationsOfMotion.C
$(moleculeCloud)/moleculeCloudRemoveHighEnergyOverlaps.C
$(moleculeCloud)/moleculeCloudApplyConstraintsAndThermostats.C
-$(pairPotential)/basic/pairPotential.C
-$(pairPotential)/basic/pairPotentialList.C
-$(tetherPotential)/tetherPotential.C
-$(tetherPotential)/tetherPotentialList.C
-
$(referralLists)/receivingReferralList.C
$(referralLists)/sendingReferralList.C
$(referredCellList)/referredCellList.C
diff --git a/src/lagrangian/molecule/Make/options b/src/lagrangian/molecularDynamics/molecule/Make/options
similarity index 57%
rename from src/lagrangian/molecule/Make/options
rename to src/lagrangian/molecularDynamics/molecule/Make/options
index a0fb316eecd4a5e63b9f261787d2ecf29ff957b9..cc91fd4bbef065a768be4f1abd66bf51346d8ef4 100755
--- a/src/lagrangian/molecule/Make/options
+++ b/src/lagrangian/molecularDynamics/molecule/Make/options
@@ -1,8 +1,10 @@
EXE_INC = \
-I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/lagrangian/basic/lnInclude \
+ -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude
EXE_LIBS = \
-lfiniteVolume \
- -llagrangian
+ -llagrangian \
+ -lpotential
diff --git a/src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.C b/src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.C
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.C
diff --git a/src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.H b/src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.H
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulator.H
diff --git a/src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorI.H b/src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorI.H
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorI.H
diff --git a/src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorIO.C b/src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorIO.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorIO.C
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/bufferedAccumulator/bufferedAccumulatorIO.C
diff --git a/src/lagrangian/molecule/correlationFunction/correlationFunction.C b/src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunction.C
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/correlationFunction.C
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunction.C
diff --git a/src/lagrangian/molecule/correlationFunction/correlationFunction.H b/src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunction.H
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/correlationFunction.H
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunction.H
diff --git a/src/lagrangian/molecule/correlationFunction/correlationFunctionI.H b/src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunctionI.H
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/correlationFunctionI.H
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunctionI.H
diff --git a/src/lagrangian/molecule/correlationFunction/correlationFunctionIO.C b/src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunctionIO.C
similarity index 100%
rename from src/lagrangian/molecule/correlationFunction/correlationFunctionIO.C
rename to src/lagrangian/molecularDynamics/molecule/correlationFunction/correlationFunctionIO.C
diff --git a/src/lagrangian/molecule/distribution/distribution.C b/src/lagrangian/molecularDynamics/molecule/distribution/distribution.C
old mode 100755
new mode 100644
similarity index 97%
rename from src/lagrangian/molecule/distribution/distribution.C
rename to src/lagrangian/molecularDynamics/molecule/distribution/distribution.C
index 717929e5e42e6ad99634e8d790f43fa3d7aa70cd..166391acb64bddded06fc6ecc1a9dfcd1a04d533
--- a/src/lagrangian/molecule/distribution/distribution.C
+++ b/src/lagrangian/molecularDynamics/molecule/distribution/distribution.C
@@ -135,7 +135,7 @@ scalar distribution::median()
scalar runningSum = 0.0;
- List< Pair<scalar> > normDist(normalised());
+ List<Pair<scalar> > normDist(normalised());
if (normDist.size())
{
@@ -259,7 +259,7 @@ List< Pair<scalar> > distribution::normalised()
sort(keys);
- List< Pair<scalar> > normDist(size());
+ List<Pair<scalar> > normDist(size());
forAll(keys,k)
{
@@ -282,9 +282,9 @@ List< Pair<scalar> > distribution::normalisedMinusMean()
List< Pair<scalar> > distribution::normalisedShifted(const scalar shiftValue)
{
- List< Pair<scalar> > oldDist(normalised());
+ List<Pair<scalar> > oldDist(normalised());
- List< Pair<scalar> > newDist(oldDist.size());
+ List<Pair<scalar> > newDist(oldDist.size());
forAll(oldDist,u)
{
@@ -383,7 +383,7 @@ List< Pair<scalar> > distribution::normalisedShifted(const scalar shiftValue)
}
-List< Pair<scalar> > distribution::raw()
+List<Pair<scalar> > distribution::raw()
{
insertMissingKeys();
@@ -391,7 +391,7 @@ List< Pair<scalar> > distribution::raw()
sort(keys);
- List< Pair<scalar> > rawDist(size());
+ List<Pair<scalar> > rawDist(size());
forAll(keys,k)
{
diff --git a/src/lagrangian/molecule/distribution/distribution.H b/src/lagrangian/molecularDynamics/molecule/distribution/distribution.H
old mode 100755
new mode 100644
similarity index 99%
rename from src/lagrangian/molecule/distribution/distribution.H
rename to src/lagrangian/molecularDynamics/molecule/distribution/distribution.H
index c2de1055c16f1607c17aad261772828126cf6381..3e222580ef7a9843f425feeef66e362d2ff0bbe1
--- a/src/lagrangian/molecule/distribution/distribution.H
+++ b/src/lagrangian/molecularDynamics/molecule/distribution/distribution.H
@@ -102,6 +102,7 @@ public:
List<Pair<scalar> > raw();
+
// Access
inline scalar binWidth() const;
diff --git a/src/lagrangian/molecule/distribution/distributionI.H b/src/lagrangian/molecularDynamics/molecule/distribution/distributionI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/distribution/distributionI.H
rename to src/lagrangian/molecularDynamics/molecule/distribution/distributionI.H
diff --git a/src/lagrangian/molecule/distribution/distributionIO.C b/src/lagrangian/molecularDynamics/molecule/distribution/distributionIO.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/distribution/distributionIO.C
rename to src/lagrangian/molecularDynamics/molecule/distribution/distributionIO.C
diff --git a/src/lagrangian/molecule/mdTools/averageMDFields.H b/src/lagrangian/molecularDynamics/molecule/mdTools/averageMDFields.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/averageMDFields.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/averageMDFields.H
diff --git a/src/lagrangian/molecule/mdTools/calculateAutoCorrelationFunctions.H b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
similarity index 84%
rename from src/lagrangian/molecule/mdTools/calculateAutoCorrelationFunctions.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
index a7c4c326bb3c4dc17aa510f095bc44054bce25ab..8f7574a07727601831c71e016ff55f246b856d49 100644
--- a/src/lagrangian/molecule/mdTools/calculateAutoCorrelationFunctions.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
@@ -79,5 +79,27 @@ if (mesh.time().timeIndex() % pacf.sampleSteps() == 0)
if (mesh.time().timeIndex() % hfacf.sampleSteps() == 0)
{
-// hFacf.calculateCorrelationFunction();
+
+ IDLList<molecule>::iterator mol(molecules.begin());
+
+ vector s = vector::zero;
+
+ for
+ (
+ mol = molecules.begin();
+ mol != molecules.end();
+ ++mol
+ )
+ {
+ s +=
+ (
+ 0.5 * mol().mass() * magSqr(mol().U())
+ +
+ mol().potentialEnergy()
+ ) * mol().U()
+ +
+ 0.5 * ( mol().rf() & mol().U() );
+ }
+
+ hfacf.calculateCorrelationFunction(s);
}
diff --git a/src/lagrangian/molecule/mdTools/calculateMDFields.H b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateMDFields.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/calculateMDFields.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/calculateMDFields.H
diff --git a/src/lagrangian/molecule/mdTools/calculateTransportProperties.H b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateTransportProperties.H
similarity index 81%
rename from src/lagrangian/molecule/mdTools/calculateTransportProperties.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/calculateTransportProperties.H
index 15e0dab7e34c468856704e799a537d1889169ee7..b0923c42db8453dee655139be69644e93c81932e 100644
--- a/src/lagrangian/molecule/mdTools/calculateTransportProperties.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateTransportProperties.H
@@ -59,7 +59,24 @@ Info<< "Viscosity = "
if(writeHFacf)
{
-
+ OFstream hfacfFile
+ (
+ runTime.path()/ + "hfacf"
+ );
+
+ if (!hfacf.writeAveraged(hfacfFile))
+ {
+ FatalErrorIn(args.executable())
+ << "Failed writing to "
+ << hfacfFile.name()
+ << abort(FatalError);
+ }
}
-
+Info << "Thermal conductivity = "
+ << hfacf.integral()
+ /averageTemperature
+ /averageTemperature
+ /moleculeCloud::kb
+ / meshVolume
+ << endl;
diff --git a/src/lagrangian/molecule/mdTools/createAutoCorrelationFunctions.H b/src/lagrangian/molecularDynamics/molecule/mdTools/createAutoCorrelationFunctions.H
similarity index 100%
rename from src/lagrangian/molecule/mdTools/createAutoCorrelationFunctions.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/createAutoCorrelationFunctions.H
diff --git a/src/lagrangian/molecule/mdTools/createMDFields.H b/src/lagrangian/molecularDynamics/molecule/mdTools/createMDFields.H
old mode 100755
new mode 100644
similarity index 80%
rename from src/lagrangian/molecule/mdTools/createMDFields.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/createMDFields.H
index f5742fd2c8fd89afdb9428abb5b90ff3e6523967..dccd1891a7fa966df363fa44687bf654571bed3a
--- a/src/lagrangian/molecule/mdTools/createMDFields.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/createMDFields.H
@@ -2,25 +2,25 @@
List< scalarField > allSpeciesN_RU
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
List< scalarField > allSpeciesM_RU
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
List< vectorField > allSpeciesVelocitySum_RU
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
vectorField (mesh.nCells(), vector::zero)
);
List< scalarField > allSpeciesVelocityMagSquaredSum_RU
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
@@ -34,13 +34,13 @@ Info << nl << "Creating fields." << endl;
PtrList<volScalarField> allSpeciesRhoN
(
- molecules.nIds()
+ molecules.pairPotentials().nIds()
);
forAll (allSpeciesRhoN, rN)
{
Info << " Creating number density field for "
- << molecules.idList()[rN] << endl;
+ << molecules.pairPotentials().idList()[rN] << endl;
allSpeciesRhoN.set
(
@@ -49,7 +49,7 @@ forAll (allSpeciesRhoN, rN)
(
IOobject
(
- "rhoN_" + molecules.idList()[rN],
+ "rhoN_" + molecules.pairPotentials().idList()[rN],
runTime.timeName(),
mesh,
IOobject::NO_READ,
@@ -89,13 +89,13 @@ totalRhoN.correctBoundaryConditions();
PtrList<volScalarField> allSpeciesRhoM
(
- molecules.nIds()
+ molecules.pairPotentials().nIds()
);
forAll (allSpeciesRhoM, rM)
{
Info << " Creating mass density field for "
- << molecules.idList()[rM] << endl;
+ << molecules.pairPotentials().idList()[rM] << endl;
allSpeciesRhoM.set
(
@@ -104,7 +104,7 @@ forAll (allSpeciesRhoM, rM)
(
IOobject
(
- "rhoM_" + molecules.idList()[rM],
+ "rhoM_" + molecules.pairPotentials().idList()[rM],
runTime.timeName(),
mesh,
IOobject::NO_READ,
@@ -144,13 +144,13 @@ totalRhoM.correctBoundaryConditions();
PtrList<volVectorField> allSpeciesVelocity
(
- molecules.nIds()
+ molecules.pairPotentials().nIds()
);
forAll (allSpeciesVelocity, v)
{
Info << " Creating velocity field for "
- << molecules.idList()[v] << endl;
+ << molecules.pairPotentials().idList()[v] << endl;
allSpeciesVelocity.set
(
@@ -159,7 +159,7 @@ forAll (allSpeciesVelocity, v)
(
IOobject
(
- "velocity_" + molecules.idList()[v],
+ "velocity_" + molecules.pairPotentials().idList()[v],
runTime.timeName(),
mesh,
IOobject::NO_READ,
@@ -177,22 +177,40 @@ forAll (allSpeciesVelocity, v)
Info << " Creating total velocity field" << endl;
+// volVectorField totalVelocity
+// (
+// IOobject
+// (
+// "velocity_total",
+// runTime.timeName(),
+// mesh,
+// IOobject::NO_READ,
+// IOobject::AUTO_WRITE
+// ),
+// mesh,
+// dimVelocity,
+// "zeroGradient"
+// );
+// totalVelocity.internalField() = vectorField (mesh.nCells(), vector::zero);
+// totalVelocity.correctBoundaryConditions();
+
+
volVectorField totalVelocity
+
(
IOobject
(
- "velocity_total",
- runTime.timeName(),
- mesh,
- IOobject::NO_READ,
- IOobject::AUTO_WRITE
+
+ "velocity_total",
+ runTime.timeName(),
+ mesh,
+ IOobject::NO_READ,
+ IOobject::AUTO_WRITE
+
),
mesh,
- dimVelocity,
- "zeroGradient"
+ dimensionedVector("zero", dimVelocity, vector::zero)
);
-totalVelocity.internalField() = vectorField (mesh.nCells(), vector::zero);
-totalVelocity.correctBoundaryConditions();
/*---------------------------------------------------------------------------*\
Kinetic temperature
@@ -200,13 +218,13 @@ totalVelocity.correctBoundaryConditions();
PtrList<volScalarField> allSpeciesTemperature
(
- molecules.nIds()
+ molecules.pairPotentials().nIds()
);
forAll (allSpeciesTemperature, t)
{
Info << " Creating temperature field for "
- << molecules.idList()[t] << endl;
+ << molecules.pairPotentials().idList()[t] << endl;
allSpeciesTemperature.set
(
@@ -215,7 +233,7 @@ forAll (allSpeciesTemperature, t)
(
IOobject
(
- "temperature_" + molecules.idList()[t],
+ "temperature_" + molecules.pairPotentials().idList()[t],
runTime.timeName(),
mesh,
IOobject::NO_READ,
@@ -256,13 +274,13 @@ totalTemperature.correctBoundaryConditions();
PtrList<volScalarField> allSpeciesMeanKE
(
- molecules.nIds()
+ molecules.pairPotentials().nIds()
);
forAll (allSpeciesMeanKE, mKE)
{
Info << " Creating mean kinetic energy field for "
- << molecules.idList()[mKE] << endl;
+ << molecules.pairPotentials().idList()[mKE] << endl;
allSpeciesMeanKE.set
(
@@ -271,7 +289,7 @@ forAll (allSpeciesMeanKE, mKE)
(
IOobject
(
- "meanKE_" + molecules.idList()[mKE],
+ "meanKE_" + molecules.pairPotentials().idList()[mKE],
runTime.timeName(),
mesh,
IOobject::NO_READ,
diff --git a/src/lagrangian/molecule/mdTools/createRefUnits.H b/src/lagrangian/molecularDynamics/molecule/mdTools/createRefUnits.H
similarity index 100%
rename from src/lagrangian/molecule/mdTools/createRefUnits.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/createRefUnits.H
diff --git a/src/lagrangian/molecule/mdTools/md.H b/src/lagrangian/molecularDynamics/molecule/mdTools/md.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/md.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/md.H
diff --git a/src/lagrangian/molecule/mdTools/meanMomentumEnergyAndNMols.H b/src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/meanMomentumEnergyAndNMols.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
diff --git a/src/lagrangian/molecule/mdTools/resetMDFields.H b/src/lagrangian/molecularDynamics/molecule/mdTools/resetMDFields.H
old mode 100755
new mode 100644
similarity index 72%
rename from src/lagrangian/molecule/mdTools/resetMDFields.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/resetMDFields.H
index e5fdbbd8a46b4947abf691e179ca205c3ab6f03a..337647ec02207b6c8662142244664e4c9350d447
--- a/src/lagrangian/molecule/mdTools/resetMDFields.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/resetMDFields.H
@@ -2,25 +2,25 @@ if (runTime.outputTime())
{
allSpeciesN_RU = List< scalarField >
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
allSpeciesM_RU = List< scalarField >
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
allSpeciesVelocitySum_RU = List< vectorField >
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
vectorField (mesh.nCells(), vector::zero)
);
allSpeciesVelocityMagSquaredSum_RU = List< scalarField >
(
- molecules.nIds(),
+ molecules.pairPotentials().nIds(),
scalarField (mesh.nCells(), 0.0)
);
}
diff --git a/src/lagrangian/molecule/mdTools/temperatureAndPressure.H b/src/lagrangian/molecularDynamics/molecule/mdTools/temperatureAndPressure.H
old mode 100755
new mode 100644
similarity index 97%
rename from src/lagrangian/molecule/mdTools/temperatureAndPressure.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/temperatureAndPressure.H
index 0563700cb73d1008a4ce10857143e907abb3b29e..0ae8b5d1eac1f93a8f1b478a0cbd602f8df89739
--- a/src/lagrangian/molecule/mdTools/temperatureAndPressure.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/temperatureAndPressure.H
@@ -86,6 +86,8 @@ if (runTime.outputTime())
<< " m/s" << nl
<< "Average temperature = "
<< averageTemperature << " K" << nl
+ << "accumulatedTotalrDotfSum = "
+ << accumulatedTotalrDotfSum << nl
<< "Average pressure = "
<< averagePressure << " N/m^2" << nl
<< "----------------------------------------" << endl;
diff --git a/src/lagrangian/molecule/mdTools/temperatureAndPressureVariables.H b/src/lagrangian/molecularDynamics/molecule/mdTools/temperatureAndPressureVariables.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/temperatureAndPressureVariables.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/temperatureAndPressureVariables.H
diff --git a/src/lagrangian/molecule/mdTools/temperatureEquilibration.H b/src/lagrangian/molecularDynamics/molecule/mdTools/temperatureEquilibration.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/mdTools/temperatureEquilibration.H
rename to src/lagrangian/molecularDynamics/molecule/mdTools/temperatureEquilibration.H
diff --git a/src/lagrangian/molecule/molecule/molecule.C b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C
old mode 100755
new mode 100644
similarity index 99%
rename from src/lagrangian/molecule/molecule/molecule.C
rename to src/lagrangian/molecularDynamics/molecule/molecule/molecule.C
index 0a46a0ca2cd67192e57bde7c8398cb04cdbe204a..0bf2c95b679a88c3b815cb035b25b70ec5e2c302
--- a/src/lagrangian/molecule/molecule/molecule.C
+++ b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C
@@ -54,7 +54,7 @@ bool molecule::move(molecule::trackData& td)
U_ += 0.5*deltaT*A_;
}
- while (td.keepParticle && !td.switchProcessor && tEnd > SMALL)
+ while (td.keepParticle && !td.switchProcessor && tEnd > (SMALL*SMALL))
{
// set the lagrangian time-step
scalar dt = min(dtMax, tEnd);
@@ -178,6 +178,7 @@ void molecule::hitWallPatch
{
U_ -= 2*Un*nw;
}
+
// }
}
diff --git a/src/lagrangian/molecule/molecule/molecule.H b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H
old mode 100755
new mode 100644
similarity index 99%
rename from src/lagrangian/molecule/molecule/molecule.H
rename to src/lagrangian/molecularDynamics/molecule/molecule/molecule.H
index a3e2099589e6c775fb3d889888b2930e049a367b..cbc0a7a134618552a44adeee06d9b00e77e1da4a
--- a/src/lagrangian/molecule/molecule/molecule.H
+++ b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.H
@@ -23,10 +23,9 @@ License
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
Class
- Foam::molecule
+ molecule
Description
- Foam::molecule
SourceFiles
moleculeI.H
@@ -192,6 +191,7 @@ public:
//- Return tetherPosition
inline const vector& tetherPosition() const;
+ inline vector& tetherPosition();
//- Tracking
diff --git a/src/lagrangian/molecule/molecule/moleculeI.H b/src/lagrangian/molecularDynamics/molecule/molecule/moleculeI.H
old mode 100755
new mode 100644
similarity index 74%
rename from src/lagrangian/molecule/molecule/moleculeI.H
rename to src/lagrangian/molecularDynamics/molecule/molecule/moleculeI.H
index bfbda044b14f3d43b864ab3c9eea0ce71ab2c855..c9f1b9eb73925fd1d227fa8d071a76fe26346b02
--- a/src/lagrangian/molecule/molecule/moleculeI.H
+++ b/src/lagrangian/molecularDynamics/molecule/molecule/moleculeI.H
@@ -24,9 +24,12 @@ License
\*---------------------------------------------------------------------------*/
+namespace Foam
+{
+
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-inline Foam::molecule::molecule
+inline molecule::molecule
(
const Cloud<molecule>& c,
const vector& position,
@@ -51,7 +54,7 @@ inline Foam::molecule::molecule
{}
-inline Foam::molecule::trackData::trackData
+inline molecule::trackData::trackData
(
moleculeCloud& molCloud,
label part
@@ -65,88 +68,98 @@ inline Foam::molecule::trackData::trackData
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-inline Foam::label Foam::molecule::id() const
+inline label molecule::id() const
{
return id_;
}
-inline Foam::scalar Foam::molecule::mass() const
+inline scalar molecule::mass() const
{
return mass_;
}
-inline const Foam::vector& Foam::molecule::U() const
+inline const vector& molecule::U() const
{
return U_;
}
-inline Foam::vector& Foam::molecule::U()
+inline vector& molecule::U()
{
return U_;
}
-inline const Foam::vector& Foam::molecule::A() const
+inline const vector& molecule::A() const
{
return A_;
}
-inline Foam::vector& Foam::molecule::A()
+inline vector& molecule::A()
{
return A_;
}
-inline Foam::scalar Foam::molecule::potentialEnergy() const
+inline scalar molecule::potentialEnergy() const
{
return potentialEnergy_;
}
-inline Foam::scalar& Foam::molecule::potentialEnergy()
+inline scalar& molecule::potentialEnergy()
{
return potentialEnergy_;
}
-inline const Foam::tensor& Foam::molecule::rf() const
+inline const tensor& molecule::rf() const
{
return rf_;
}
-inline Foam::tensor& Foam::molecule::rf()
+inline tensor& molecule::rf()
{
return rf_;
}
-inline Foam::label Foam::molecule::tethered() const
+inline label molecule::tethered() const
{
return tethered_;
}
-inline const Foam::vector& Foam::molecule::tetherPosition() const
+inline const vector& molecule::tetherPosition() const
{
return tetherPosition_;
}
-inline Foam::moleculeCloud& Foam::molecule::trackData::molCloud()
+inline vector& molecule::tetherPosition()
+{
+ return tetherPosition_;
+}
+
+
+inline moleculeCloud& molecule::trackData::molCloud()
{
return molCloud_;
}
-inline Foam::label Foam::molecule::trackData::part() const
+inline label molecule::trackData::part() const
{
return part_;
}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/molecule/moleculeIO.C b/src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/molecule/moleculeIO.C
rename to src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloud.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloud.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloud.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
old mode 100755
new mode 100644
similarity index 94%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloud.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
index 37d8cf22bb1270c08da53ae2e2cd5fcaeea2577a..600c874346f0f3c288ebd8d06af414f70648901e
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloud.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
@@ -97,18 +97,6 @@ private:
scalar potentialEnergyLimit_;
- scalar guardRadius_;
-
- scalar rCutMax_;
-
- //- storing rCutMaxSqr in class as well as rCutMax to
- //- avoid needing to calculate it often.
- //- Possibilty of inconsistency if tinkered with.
-
- scalar rCutMaxSqr_;
-
- List<word> idList_;
-
labelList removalOrder_;
labelListList directInteractionList_;
@@ -189,20 +177,10 @@ public:
inline scalar potentialEnergyLimit() const;
- inline scalar guardRadius() const;
-
- inline scalar rCutMax() const;
-
- inline scalar rCutMaxSqr() const;
-
- inline const List<word>& idList() const;
-
inline const labelList& removalOrder() const;
inline label nPairPotentials() const;
- inline label nIds() const;
-
inline const labelListList& directInteractionList() const;
inline const referredCellList& referredInteractionList() const;
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudApplyConstraintsAndThermostats.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudApplyConstraintsAndThermostats.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudApplyConstraintsAndThermostats.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudApplyConstraintsAndThermostats.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellInteractionLists.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellInteractionLists.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellInteractionLists.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellInteractionLists.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C
old mode 100755
new mode 100644
similarity index 89%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C
index f02be61f7efc30adfca2faee72eea507cd81c983..89ad6cd3e6db527294daf736c1e1f9b46b4f1ba9
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellOccupancy.C
@@ -22,13 +22,21 @@ License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+Class
+ moleculeCloud
+
+Description
+
\*----------------------------------------------------------------------------*/
#include "moleculeCloud.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-void Foam::moleculeCloud::buildCellOccupancy()
+namespace Foam
+{
+
+void moleculeCloud::buildCellOccupancy()
{
forAll(cellOccupancy_, cO)
{
@@ -37,7 +45,12 @@ void Foam::moleculeCloud::buildCellOccupancy()
iterator mol(this->begin());
- for (mol = this->begin(); mol != this->end(); ++mol)
+ for
+ (
+ mol = this->begin();
+ mol != this->end();
+ ++mol
+ )
{
cellOccupancy_[mol().cell()].append(&mol());
}
@@ -50,5 +63,6 @@ void Foam::moleculeCloud::buildCellOccupancy()
referredInteractionList_.referMolecules();
}
+} // End namespace Foam
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellReferralLists.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellReferralLists.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellReferralLists.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildCellReferralLists.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildDirectInteractionList.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildDirectInteractionList.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildDirectInteractionList.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildDirectInteractionList.H
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildReferredInteractionList.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildReferredInteractionList.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildReferredInteractionList.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudBuildReferredInteractionList.H
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateExternalForce.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateExternalForce.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateExternalForce.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateExternalForce.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateForce.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateForce.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateForce.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateForce.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForce.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForce.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForce.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForce.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCells.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCells.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCells.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCells.H
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H
old mode 100755
new mode 100644
similarity index 92%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H
index 49e1e2d781b2462e80d44c6133be77acd9c5cdf9..9f2080d02e555d3922a9a7bd3d03af188473ca28
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceRealCellsCalculationStep.H
@@ -6,7 +6,7 @@ rIJ = molI->position() - molJ->position();
rIJMagSq = magSqr(rIJ);
-if (pairPotentials_.rCutSqr(idI, idJ, rIJMagSq))
+if(pairPotentials_.rCutSqr(idI, idJ, rIJMagSq))
{
rIJMag = mag(rIJ);
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceReferredCells.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceReferredCells.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculatePairForceReferredCells.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculatePairForceReferredCells.H
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateTetherForce.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateTetherForce.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudCalculateTetherForce.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCalculateTetherForce.C
diff --git a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCodeSnippets.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCodeSnippets.H
new file mode 100644
index 0000000000000000000000000000000000000000..a66b409b450acb56cc0df28b36e6b955d76d646c
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudCodeSnippets.H
@@ -0,0 +1,193 @@
+// Parallel coding to access boundary information to build up interaction cell info
+
+// See preservePatchTypes for how to read the boundary file.
+
+// Read faceProcAddressing, as per reconstructPar, to get hold of the original,
+// undecomposed face label from a face on a processor mesh. See email from Mattijs:
+
+// > Is it a case of reading the faceProcAddressing file, in the same way as
+// > something like reconstructPar?
+// Correct.
+//
+// Note that faceProcAddressing is a bit weird since it also includes which side
+// of an internal face we have. If I remember correctly:
+//
+// faceI == 0 illegal
+// faceI > 0 we have the original owner of faceI-1 i.e. we have the face in the
+// original order.
+// faceI < 0 we have the original neighbour of -faceI-1 so the face is flipped.
+
+// Use the same functionality as
+// label polyBoundaryMesh::whichPatch(const label faceIndex) const
+// To determine which patch a face was on originally.
+
+if (Pstream::parRun())
+{
+// if (Pstream::myProcNo() == Pstream::masterNo())
+// // {
+// dictionary patchDictionary;
+//
+// DynamicList<word> patchNames;
+//
+// {
+// IOobject undecomposedBoundaryHeader
+// (
+// "undecomposedBoundary",
+// mesh_.time().constant(),
+// polyMesh::meshSubDir,
+// mesh_,
+// IOobject::MUST_READ,
+// IOobject::NO_WRITE,
+// false
+// );
+//
+// if (undecomposedBoundaryHeader.headerOk())
+// {
+// polyBoundaryMeshEntries undecomposedPatchEntries
+// (
+// undecomposedBoundaryHeader
+// );
+//
+// forAll(undecomposedPatchEntries, patchi)
+// {
+// patchNames.append
+// (
+// undecomposedPatchEntries[patchi].keyword()
+// );
+//
+// patchDictionary.add
+// (
+// undecomposedPatchEntries[patchi]
+// );
+// }
+// }
+// else
+// {
+// FatalErrorIn
+// (
+// "moleculeCloudBuildCellInteractionLists.C\n"
+// )
+// << "undecomposedBoundary file not found in "
+// "constant/polyMesh"
+// << abort(FatalError);
+// }
+// }
+//
+// labelIOList faceProcAddressing
+// (
+// IOobject
+// (
+// "faceProcAddressing",
+// mesh_.time().constant(),
+// polyMesh::meshSubDir,
+// mesh_,
+// IOobject::MUST_READ,
+// IOobject::NO_WRITE,
+// false
+// )
+// );
+
+ labelList procPatches(mesh_.globalData().processorPatches());
+
+ forAll(procPatches,pP)
+ {
+ const processorPolyPatch& patch =
+ refCast<const processorPolyPatch>
+ (
+ mesh_.boundaryMesh()[procPatches[pP]]
+ );
+//
+// Pout << nl << "name: " << patch.name() << nl
+// << "start: " << patch.start() << nl
+// << "size: " << patch.size() << nl
+// << "separated: " << Switch(patch.separated()) << nl
+// << "parallel: " << Switch(patch.parallel()) << nl << endl;
+//
+// forAll (patch, pI)
+// {
+// label decomposedMeshFace = patch.start() + pI;
+//
+// label faceProcAdd = faceProcAddressing[decomposedMeshFace];
+//
+// label globalFace = abs(faceProcAdd)-1;
+//
+// Pout << "Patch index: " << pI
+// << " " << patch[pI]
+// << " Mesh index: " << decomposedMeshFace
+// << " faceProcAdd: " << faceProcAdd
+// << " globalFace:" << globalFace;
+//
+// label minStart = -1;
+//
+// // Scanning the dictionary each time is a very ugly way of
+// // finding out what patch a face originally belonged to, but
+// // it proves the concept. Read the patch info a container
+// // class and have a neat way of tell which patch a face is from
+// // embedded in that. Split each processor face down into
+// // separate lists for each different originiating patch.
+//
+// forAll(patchNames, patchi)
+// {
+// if (patchDictionary.found(patchNames[patchi]))
+// {
+// const dictionary& patchDict =
+// patchDictionary.subDict(patchNames[patchi]);
+//
+// word faceName(patchNames[patchi]);
+// label startFace(readLabel(patchDict.lookup("startFace")));
+// label nFaces(readLabel(patchDict.lookup("nFaces")));
+//
+// if
+// (
+// minStart < 0
+// || startFace < minStart
+// )
+// {
+// minStart = startFace;
+// }
+//
+// if
+// (
+// globalFace >= startFace
+// && globalFace < startFace + nFaces
+// )
+// {
+// Pout << " original patch: " << faceName << endl;
+// }
+// }
+// }
+//
+// if (globalFace < minStart)
+// {
+// Pout << " originally an internal face" << endl;
+// }
+// }
+//
+ if (patch.separated())
+ {
+ Pout << patch.separation();
+ }
+
+ if (!patch.parallel())
+ {
+ Pout << patch.forwardT();
+ }
+ }
+// }
+// else
+// {
+//
+// }
+
+ // Get coords of my shared points
+// vector sharedPoints(vector::one*(Pstream::myProcNo()+1));
+// label testRedLab(Pstream::myProcNo()+1);
+
+// Pout << testRedLab << endl;
+
+ // Append from all processors
+// combineReduce(sharedPoints, plusEqOp<vector>());
+// reduce(testRedLab, plusOp<label>());
+
+// Pout << testRedLab << endl;
+}
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudI.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudI.H
old mode 100755
new mode 100644
similarity index 90%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudI.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudI.H
index 330fa031dec088ad7fa8f6d729da932455cdb592..215f59d30938ddc1c5e6c0208aeee1b6642c1293
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudI.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudI.H
@@ -50,42 +50,12 @@ inline scalar moleculeCloud::potentialEnergyLimit() const
}
-inline scalar moleculeCloud::guardRadius() const
-{
- return guardRadius_;
-}
-
-
-inline scalar moleculeCloud::rCutMax() const
-{
- return rCutMax_;
-}
-
-
-inline scalar moleculeCloud::rCutMaxSqr() const
-{
- return rCutMaxSqr_;
-}
-
-
-inline const List<word>& moleculeCloud::idList() const
-{
- return idList_;
-}
-
-
inline label moleculeCloud::nPairPotentials() const
{
return pairPotentials_.size();
}
-inline label moleculeCloud::nIds() const
-{
- return idList_.size();
-}
-
-
inline const labelList& moleculeCloud::removalOrder() const
{
return removalOrder_;
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudIntegrateEquationsOfMotion.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudIntegrateEquationsOfMotion.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudIntegrateEquationsOfMotion.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudIntegrateEquationsOfMotion.C
diff --git a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudReadMDParameters.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudReadMDParameters.H
new file mode 100644
index 0000000000000000000000000000000000000000..b74f9c5abf44570bec494bc046599e29304c544c
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudReadMDParameters.H
@@ -0,0 +1,177 @@
+Info<< nl << "Reading MD solution parameters:" << endl;
+
+IOdictionary mdSolution
+(
+ IOobject
+ (
+ "mdSolution",
+ mesh_.time().system(),
+ mesh_,
+ IOobject::MUST_READ,
+ IOobject::NO_WRITE
+ )
+);
+
+integrationMethod_ = integrationMethodNames_.read
+(
+ mdSolution.lookup("integrationMethod")
+);
+
+potentialEnergyLimit_ = readScalar
+(
+ mdSolution.lookup("potentialEnergyLimit")
+);
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+IOdictionary potentialDict
+(
+ IOobject
+ (
+ "potentialDict",
+ mesh_.time().system(),
+ mesh_,
+ IOobject::MUST_READ,
+ IOobject::NO_WRITE
+ )
+);
+
+IOdictionary idListDict
+(
+ IOobject
+ (
+ "idList",
+ mesh_.time().constant(),
+ mesh_,
+ IOobject::MUST_READ,
+ IOobject::NO_WRITE
+ )
+);
+
+// ****************************************************************************
+// Pair potentials
+
+if (!potentialDict.found("pair"))
+{
+ FatalErrorIn("moleculeCloudReadPotentials.H") << nl
+ << "pair potential specification subDict not found"
+ << abort(FatalError);
+}
+
+const dictionary& pairDict = potentialDict.subDict("pair");
+
+pairPotentials_.buildPotentials(idListDict, pairDict, mesh_);
+
+if (potentialDict.found("removalOrder"))
+{
+ List<word> remOrd = potentialDict.lookup("removalOrder");
+
+ removalOrder_.setSize(remOrd.size());
+
+ forAll(removalOrder_, rO)
+ {
+ removalOrder_[rO] = findIndex(pairPotentials_.idList(), remOrd[rO]);
+ }
+}
+
+// ****************************************************************************
+// Tether potentials
+
+iterator mol(this->begin());
+
+DynamicList<label> tetherIds;
+
+for
+(
+ mol = this->begin();
+ mol != this->end();
+ ++mol
+)
+{
+ if (mol().tethered())
+ {
+ if (findIndex(tetherIds, mol().id()) == -1)
+ {
+ tetherIds.append
+ (
+ mol().id()
+ );
+ }
+ }
+}
+
+if (Pstream::parRun())
+{
+ List< labelList > allTetherIds(Pstream::nProcs());
+
+ allTetherIds[Pstream::myProcNo()] = tetherIds;
+
+ Pstream::gatherList(allTetherIds);
+
+ if (Pstream::master())
+ {
+ DynamicList<label> globalTetherIds;
+
+ forAll(allTetherIds, procN)
+ {
+ const labelList& procNTetherIds = allTetherIds[procN];
+
+ forAll(procNTetherIds, id)
+ {
+ if (findIndex(globalTetherIds, procNTetherIds[id]) == -1)
+ {
+ globalTetherIds.append
+ (
+ procNTetherIds[id]
+ );
+ }
+ }
+ }
+
+ globalTetherIds.shrink();
+
+ tetherIds = globalTetherIds;
+ }
+
+ Pstream::scatter(tetherIds);
+}
+
+tetherIds.shrink();
+
+if (tetherIds.size())
+{
+ if (!potentialDict.found("tether"))
+ {
+ FatalErrorIn("moleculeCloudReadPotentials.H") << nl
+ << "tether potential specification subDict not found"
+ << abort(FatalError);
+ }
+
+ const dictionary& tetherDict = potentialDict.subDict("tether");
+
+ tetherPotentials_.buildPotentials(idListDict, tetherDict, tetherIds);
+}
+
+// ****************************************************************************
+// External Forces
+
+gravity_ = vector::zero;
+
+if (potentialDict.found("external"))
+{
+
+ Info << nl << "Reading external forces:" << endl;
+
+ const dictionary& externalDict = potentialDict.subDict("external");
+
+ // ************************************************************************
+ // gravity
+
+ if (externalDict.found("gravity"))
+ {
+ gravity_ = externalDict.lookup("gravity");
+ }
+}
+
+Info << nl << tab << "gravity = " << gravity_ << endl;
+
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRealCellsInRangeOfSegment.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRealCellsInRangeOfSegment.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudRealCellsInRangeOfSegment.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRealCellsInRangeOfSegment.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReferredCellsInRangeOfSegment.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudReferredCellsInRangeOfSegment.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudReferredCellsInRangeOfSegment.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudReferredCellsInRangeOfSegment.C
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C
old mode 100755
new mode 100644
similarity index 96%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C
index ac4385574fa69fa65a1f2116fff5debe6bbd1a76..e12ea9dbcea3a364f140d24318abc4eddb5e8740
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlaps.C
@@ -34,7 +34,7 @@ void Foam::moleculeCloud::removeHighEnergyOverlaps()
forAll(removalOrder_, rO)
{
- Info << " " << idList_[removalOrder_[rO]];
+ Info << " " << pairPotentials_.idList()[removalOrder_[rO]];
}
Info << nl ;
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCells.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCells.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCells.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCells.H
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H
old mode 100755
new mode 100644
similarity index 87%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H
index bc36a600958e02e58c2b33d4b4e828d71063ffa5..04f9ffd8baec9d7f34a3537197b575af40147e95
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsRealCellsCalculationStep.H
@@ -12,6 +12,10 @@ if (pairPotentials_.rCutSqr(idI, idJ, rIJMagSq))
bool remove = false;
+ // Guard against pairPotentials_.energy being evaluated
+ // if rIJMag < SMALL. A floating point exception will
+ // happen otherwise.
+
if (rIJMag < SMALL)
{
WarningIn("moleculeCloud::removeHighEnergyOverlaps()")
@@ -30,10 +34,14 @@ if (pairPotentials_.rCutSqr(idI, idJ, rIJMagSq))
remove = true;
}
-
+
// Guard against pairPotentials_.energy being evaluated
- // if rIJMag < SMALL. A floating point exception will
- // happen otherwise.
+ // if rIJMag < rMin. A tabulation lookup error will occur otherwise.
+
+ if (rIJMag < pairPotentials_.rMin(idI, idJ))
+ {
+ remove = true;
+ }
if (!remove)
{
@@ -42,6 +50,7 @@ if (pairPotentials_.rCutSqr(idI, idJ, rIJMagSq))
pairPotentials_.energy(idI, idJ, rIJMag) > potentialEnergyLimit_
)
{
+
remove = true;
}
}
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H
old mode 100755
new mode 100644
similarity index 93%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H
index 5b6b76135f2066dd765012858fe1ef12c4a21236..c0914b1a11c7e2f3a4c5d7fb9badf237ec483c1f
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudRemoveHighEnergyOverlapsReferredCells.H
@@ -47,6 +47,10 @@
bool remove = false;
+ // Guard against pairPotentials_.energy being evaluated
+ // if rKLMag < SMALL. A floating point exception will
+ // happen otherwise.
+
if (rKLMag < SMALL)
{
WarningIn
@@ -72,8 +76,12 @@
}
// Guard against pairPotentials_.energy being evaluated
- // if rKLMag < SMALL. A floating point exception will
- // happen otherwise.
+ // if rIJMag < rMin. A tubulation lookup error will occur otherwise.
+
+ if (rKLMag < pairPotentials_.rMin(idK, idL))
+ {
+ remove = true;
+ }
if (!remove)
{
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C
old mode 100755
new mode 100644
similarity index 97%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C
index 285447974cf216b8ee508747e96918e9deb6200d..1e8fd26630cb02589d2fa740049321040f9d2c56
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestEdgeEdgeDistance.C
@@ -75,7 +75,7 @@ bool Foam::moleculeCloud::testEdgeEdgeDistance
&& s <= 1
&& t >= 0
&& t <= 1
- && magSqr(eIs + a*s - eJs - b*t) <= rCutMaxSqr()
+ && magSqr(eIs + a*s - eJs - b*t) <= pairPotentials_.rCutMaxSqr()
);
}
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C
old mode 100755
new mode 100644
similarity index 93%
rename from src/lagrangian/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C
rename to src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C
index e01be864769728a17f9727db4a3fd4c194439e21..03a30873a750e704f7a4c2f437392181e17309a7
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloudTestPointFaceDistance.C
@@ -128,14 +128,14 @@ bool Foam::moleculeCloud::testPointFaceDistance
scalar perpDist((p - faceC) & faceN);
- if (mag(perpDist) > rCutMax())
+ if (mag(perpDist) > pairPotentials_.rCutMax())
{
return false;
}
vector pointOnPlane = (p - faceN * perpDist);
- if (magSqr(faceC - pointOnPlane) < rCutMaxSqr()*1e-8)
+ if (magSqr(faceC - pointOnPlane) < pairPotentials_.rCutMaxSqr()*1e-8)
{
// If pointOnPlane is very close to the face centre
// then defining the local axes will be inaccurate
@@ -143,7 +143,7 @@ bool Foam::moleculeCloud::testPointFaceDistance
// inside the face, so return true if the points
// are in range to be safe
- return (magSqr(pointOnPlane - p) <= rCutMaxSqr());
+ return (magSqr(pointOnPlane - p) <= pairPotentials_.rCutMaxSqr());
}
vector xAxis = (faceC - pointOnPlane)/mag(faceC - pointOnPlane);
@@ -158,7 +158,7 @@ bool Foam::moleculeCloud::testPointFaceDistance
{
const vector& V(points[faceToTest[fTT]]);
- if (magSqr(V-p) <= rCutMaxSqr())
+ if (magSqr(V-p) <= pairPotentials_.rCutMaxSqr())
{
return true;
}
@@ -206,7 +206,7 @@ bool Foam::moleculeCloud::testPointFaceDistance
if (la_valid < 0)
{
// perpendicular point inside face, nearest point is pointOnPlane;
- return (magSqr(pointOnPlane-p) <= rCutMaxSqr());
+ return (magSqr(pointOnPlane-p) <= pairPotentials_.rCutMaxSqr());
}
else
{
@@ -215,7 +215,7 @@ bool Foam::moleculeCloud::testPointFaceDistance
return
(
magSqr(pointOnPlane + la_valid*(faceC - pointOnPlane) - p)
- <= rCutMaxSqr()
+ <= pairPotentials_.rCutMaxSqr()
);
}
diff --git a/src/lagrangian/molecule/reducedUnits/reducedUnits.C b/src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnits.C
similarity index 100%
rename from src/lagrangian/molecule/reducedUnits/reducedUnits.C
rename to src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnits.C
diff --git a/src/lagrangian/molecule/reducedUnits/reducedUnits.H b/src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnits.H
similarity index 98%
rename from src/lagrangian/molecule/reducedUnits/reducedUnits.H
rename to src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnits.H
index 7adc1051fd414ac75a66e64c79bacada4a5ba045..6a1379ecac206c022e7fd53f6eeae863bb12e25a 100644
--- a/src/lagrangian/molecule/reducedUnits/reducedUnits.H
+++ b/src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnits.H
@@ -105,7 +105,7 @@ public:
//- Construct with no argument, uses default values:
// length = 1nm
- // mass = 1.660538782e−27kg (unified atomic mass unit)
+ // mass = 1.660538782e−27kg (unified atomic mass unit)
// temperature = 1K (therefore, energy = 1*kb)
reducedUnits();
diff --git a/src/lagrangian/molecule/reducedUnits/reducedUnitsI.H b/src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnitsI.H
similarity index 100%
rename from src/lagrangian/molecule/reducedUnits/reducedUnitsI.H
rename to src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnitsI.H
diff --git a/src/lagrangian/molecule/reducedUnits/reducedUnitsIO.C b/src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnitsIO.C
similarity index 100%
rename from src/lagrangian/molecule/reducedUnits/reducedUnitsIO.C
rename to src/lagrangian/molecularDynamics/molecule/reducedUnits/reducedUnitsIO.C
diff --git a/src/lagrangian/molecule/referralLists/receivingReferralList.C b/src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralList.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/receivingReferralList.C
rename to src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralList.C
diff --git a/src/lagrangian/molecule/referralLists/receivingReferralList.H b/src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralList.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/receivingReferralList.H
rename to src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralList.H
diff --git a/src/lagrangian/molecule/referralLists/receivingReferralListI.H b/src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralListI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/receivingReferralListI.H
rename to src/lagrangian/molecularDynamics/molecule/referralLists/receivingReferralListI.H
diff --git a/src/lagrangian/molecule/referralLists/sendingReferralList.C b/src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralList.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/sendingReferralList.C
rename to src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralList.C
diff --git a/src/lagrangian/molecule/referralLists/sendingReferralList.H b/src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralList.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/sendingReferralList.H
rename to src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralList.H
diff --git a/src/lagrangian/molecule/referralLists/sendingReferralListI.H b/src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralListI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referralLists/sendingReferralListI.H
rename to src/lagrangian/molecularDynamics/molecule/referralLists/sendingReferralListI.H
diff --git a/src/lagrangian/molecule/referredCell/referredCell.C b/src/lagrangian/molecularDynamics/molecule/referredCell/referredCell.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredCell/referredCell.C
rename to src/lagrangian/molecularDynamics/molecule/referredCell/referredCell.C
diff --git a/src/lagrangian/molecule/referredCell/referredCell.H b/src/lagrangian/molecularDynamics/molecule/referredCell/referredCell.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredCell/referredCell.H
rename to src/lagrangian/molecularDynamics/molecule/referredCell/referredCell.H
diff --git a/src/lagrangian/molecule/referredCell/referredCellI.H b/src/lagrangian/molecularDynamics/molecule/referredCell/referredCellI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredCell/referredCellI.H
rename to src/lagrangian/molecularDynamics/molecule/referredCell/referredCellI.H
diff --git a/src/lagrangian/molecule/referredCellList/referredCellList.C b/src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellList.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredCellList/referredCellList.C
rename to src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellList.C
diff --git a/src/lagrangian/molecule/referredCellList/referredCellList.H b/src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellList.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredCellList/referredCellList.H
rename to src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellList.H
diff --git a/src/lagrangian/molecule/referredCellList/referredCellListI.H b/src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellListI.H
old mode 100755
new mode 100644
similarity index 92%
rename from src/lagrangian/molecule/referredCellList/referredCellListI.H
rename to src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellListI.H
index 34767d88b6f24406a876f8af37a5b7abfa20ddce..ee09c481844657e5a728ef20092270a3f06a6ba4
--- a/src/lagrangian/molecule/referredCellList/referredCellListI.H
+++ b/src/lagrangian/molecularDynamics/molecule/referredCellList/referredCellListI.H
@@ -24,9 +24,6 @@ License
\*---------------------------------------------------------------------------*/
-namespace Foam
-{
-
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
inline const Foam::moleculeCloud& Foam::referredCellList::molCloud()
@@ -35,8 +32,4 @@ inline const Foam::moleculeCloud& Foam::referredCellList::molCloud()
}
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-} // End namespace Foam
-
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/referredMolecule/referredMolecule.C b/src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMolecule.C
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredMolecule/referredMolecule.C
rename to src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMolecule.C
diff --git a/src/lagrangian/molecule/referredMolecule/referredMolecule.H b/src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMolecule.H
old mode 100755
new mode 100644
similarity index 99%
rename from src/lagrangian/molecule/referredMolecule/referredMolecule.H
rename to src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMolecule.H
index fcac7925a9100e773f97cf773868c832ec393994..57bc07d7c97af8a833d2ed1118a6a164bcb5cd37
--- a/src/lagrangian/molecule/referredMolecule/referredMolecule.H
+++ b/src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMolecule.H
@@ -98,6 +98,7 @@ public:
const referredMolecule& b
);
+
// IOstream Operators
friend Istream& operator>>
diff --git a/src/lagrangian/molecule/referredMolecule/referredMoleculeI.H b/src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMoleculeI.H
old mode 100755
new mode 100644
similarity index 100%
rename from src/lagrangian/molecule/referredMolecule/referredMoleculeI.H
rename to src/lagrangian/molecularDynamics/molecule/referredMolecule/referredMoleculeI.H
diff --git a/src/lagrangian/molecularDynamics/potential/Make/files b/src/lagrangian/molecularDynamics/potential/Make/files
new file mode 100644
index 0000000000000000000000000000000000000000..43cf0bb73728b1799b5b1c92f911b36045bf614b
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/Make/files
@@ -0,0 +1,35 @@
+pairPotential = pairPotential
+
+$(pairPotential)/pairPotentialList/pairPotentialList.C
+
+$(pairPotential)/basic/pairPotential.C
+$(pairPotential)/basic/pairPotentialIO.C
+$(pairPotential)/basic/newPairPotential.C
+
+$(pairPotential)/derived/lennardJones/lennardJones.C
+$(pairPotential)/derived/maitlandSmith/maitlandSmith.C
+$(pairPotential)/derived/azizChen/azizChen.C
+
+energyScalingFunction = energyScalingFunction
+
+$(energyScalingFunction)/basic/energyScalingFunction.C
+$(energyScalingFunction)/basic/newEnergyScalingFunction.C
+
+$(energyScalingFunction)/derived/shifted/shifted.C
+$(energyScalingFunction)/derived/shiftedForce/shiftedForce.C
+$(energyScalingFunction)/derived/noScaling/noScaling.C
+$(energyScalingFunction)/derived/sigmoid/sigmoid.C
+$(energyScalingFunction)/derived/doubleSigmoid/doubleSigmoid.C
+
+tetherPotential = tetherPotential
+
+$(tetherPotential)/tetherPotentialList/tetherPotentialList.C
+
+$(tetherPotential)/basic/tetherPotential.C
+$(tetherPotential)/basic/newTetherPotential.C
+
+$(tetherPotential)/derived/harmonicSpring/harmonicSpring.C
+$(tetherPotential)/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.C
+
+LIB = $(FOAM_LIBBIN)/libpotential
+
diff --git a/src/lagrangian/molecularDynamics/potential/Make/options b/src/lagrangian/molecularDynamics/potential/Make/options
new file mode 100644
index 0000000000000000000000000000000000000000..a412632ebb87b7a78b4466b6d94fedc04f71922d
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/Make/options
@@ -0,0 +1,6 @@
+EXE_INC = \
+ -I.. \
+ -I$(LIB_SRC)/finiteVolume/lnInclude
+
+LIB_LIBS = \
+ -lfiniteVolume
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.C
new file mode 100644
index 0000000000000000000000000000000000000000..1ebd4b4005ddd9cf408978a5092e15281ecff87e
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.C
@@ -0,0 +1,76 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ energyScalingFunction
+
+\*---------------------------------------------------------------------------*/
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(energyScalingFunction, 0);
+defineRunTimeSelectionTable(energyScalingFunction, dictionary);
+
+// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+Foam::energyScalingFunction::energyScalingFunction
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ name_(name),
+ energyScalingFunctionProperties_(energyScalingFunctionProperties),
+ pairPot_(pairPot)
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+
+bool Foam::energyScalingFunction::read
+(
+ const dictionary& energyScalingFunctionProperties
+)
+{
+ energyScalingFunctionProperties_ = energyScalingFunctionProperties;
+
+ return true;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.H
new file mode 100644
index 0000000000000000000000000000000000000000..111cbbedefe32bac9d462ee5e41260757c21213c
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/energyScalingFunction.H
@@ -0,0 +1,151 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunction
+
+Description
+
+SourceFiles
+ energyScalingFunction.C
+ newEnergyScalingFunction.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef energyScalingFunction_H
+#define energyScalingFunction_H
+
+#include "IOdictionary.H"
+#include "typeInfo.H"
+#include "runTimeSelectionTables.H"
+#include "autoPtr.H"
+#include "pairPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+/*---------------------------------------------------------------------------*\
+ Class energyScalingFunction Declaration
+\*---------------------------------------------------------------------------*/
+
+class energyScalingFunction
+{
+
+protected:
+
+ // Protected data
+
+ word name_;
+
+ dictionary energyScalingFunctionProperties_;
+
+ const pairPotential& pairPot_;
+
+
+ // Private Member Functions
+
+ //- Disallow copy construct
+ energyScalingFunction(const energyScalingFunction&);
+
+ //- Disallow default bitwise assignment
+ void operator=(const energyScalingFunction&);
+
+
+public:
+
+ //- Runtime type information
+ TypeName("energyScalingFunction");
+
+
+ // Declare run-time constructor selection table
+
+ declareRunTimeSelectionTable
+ (
+ autoPtr,
+ energyScalingFunction,
+ dictionary,
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ ),
+ (name, energyScalingFunctionProperties, pairPot)
+ );
+
+
+ // Selectors
+
+ //- Return a reference to the selected viscosity model
+ static autoPtr<energyScalingFunction> New
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Constructors
+
+ //- Construct from components
+ energyScalingFunction
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ virtual ~energyScalingFunction()
+ {}
+
+
+ // Member Functions
+
+ virtual void scaleEnergy(scalar& e, const scalar r) const = 0;
+
+ const dictionary& energyScalingFunctionProperties() const
+ {
+ return energyScalingFunctionProperties_;
+ }
+
+ //- Read energyScalingFunction dictionary
+ virtual bool read(const dictionary& energyScalingFunctionProperties) = 0;
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/newEnergyScalingFunction.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/newEnergyScalingFunction.C
new file mode 100644
index 0000000000000000000000000000000000000000..bb8153a38346700ddb411c519eaddb3c8ac0ac3c
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/basic/newEnergyScalingFunction.C
@@ -0,0 +1,79 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ energyScalingFunction
+
+\*---------------------------------------------------------------------------*/
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+autoPtr<energyScalingFunction> energyScalingFunction::New
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+{
+ word energyScalingFunctionTypeName
+ (
+ energyScalingFunctionProperties.lookup("energyScalingFunction")
+ );
+
+ Info<< "Selecting energy scaling function "
+ << energyScalingFunctionTypeName << " for "
+ << name << " potential energy." << endl;
+
+ dictionaryConstructorTable::iterator cstrIter =
+ dictionaryConstructorTablePtr_->find(energyScalingFunctionTypeName);
+
+ if (cstrIter == dictionaryConstructorTablePtr_->end())
+ {
+ FatalErrorIn
+ (
+ "energyScalingFunction::New()"
+ ) << "Unknown energyScalingFunction type "
+ << energyScalingFunctionTypeName << endl << endl
+ << "Valid energyScalingFunctions are : " << endl
+ << dictionaryConstructorTablePtr_->toc()
+ << exit(FatalError);
+ }
+
+ return autoPtr<energyScalingFunction>
+ (cstrIter()(name, energyScalingFunctionProperties, pairPot));
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.C
new file mode 100644
index 0000000000000000000000000000000000000000..63fabd6ad9d0e561a97576cda5aa860289e242cb
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.C
@@ -0,0 +1,104 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "doubleSigmoid.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(doubleSigmoid, 0);
+
+addToRunTimeSelectionTable
+(
+ energyScalingFunction,
+ doubleSigmoid,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+scalar doubleSigmoid::sigmoidScale
+ (
+ const scalar r,
+ const scalar shift,
+ const scalar scale
+ ) const
+{
+ return 1.0 / (1.0 + exp( scale * (r - shift)));
+}
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+doubleSigmoid::doubleSigmoid
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
+ doubleSigmoidCoeffs_(energyScalingFunctionProperties.subDict(typeName + "Coeffs")),
+ shift1_(readScalar(doubleSigmoidCoeffs_.lookup("shift1"))),
+ scale1_(readScalar(doubleSigmoidCoeffs_.lookup("scale1"))),
+ shift2_(readScalar(doubleSigmoidCoeffs_.lookup("shift2"))),
+ scale2_(readScalar(doubleSigmoidCoeffs_.lookup("scale2")))
+{}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+void doubleSigmoid::scaleEnergy(scalar& e, const scalar r) const
+{
+ e *= sigmoidScale(r, shift1_, scale1_) * sigmoidScale(r, shift2_, scale2_);
+}
+
+bool doubleSigmoid::read(const dictionary& energyScalingFunctionProperties)
+{
+ energyScalingFunction::read(energyScalingFunctionProperties);
+
+ doubleSigmoidCoeffs_ = energyScalingFunctionProperties.subDict(typeName + "Coeffs");
+
+ doubleSigmoidCoeffs_.lookup("shift1") >> shift1_;
+ doubleSigmoidCoeffs_.lookup("scale1") >> scale1_;
+ doubleSigmoidCoeffs_.lookup("shift2") >> shift2_;
+ doubleSigmoidCoeffs_.lookup("scale2") >> scale2_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.H
new file mode 100644
index 0000000000000000000000000000000000000000..b23db335fc557c886d0508078b1bd815156f88f7
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.H
@@ -0,0 +1,115 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunctions::doubleSigmoid
+
+Description
+
+
+SourceFiles
+ doubleSigmoid.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef doubleSigmoid_H
+#define doubleSigmoid_H
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+/*---------------------------------------------------------------------------*\
+ Class doubleSigmoid Declaration
+\*---------------------------------------------------------------------------*/
+
+class doubleSigmoid
+:
+ public energyScalingFunction
+{
+ // Private data
+
+ dictionary doubleSigmoidCoeffs_;
+
+ scalar shift1_;
+ scalar scale1_;
+ scalar shift2_;
+ scalar scale2_;
+
+ // Private Member Functions
+
+ scalar sigmoidScale
+ (
+ const scalar r,
+ const scalar shift,
+ const scalar scale
+ ) const;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("doubleSigmoid");
+
+
+ // Constructors
+
+ //- Construct from components
+ doubleSigmoid
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ ~doubleSigmoid()
+ {}
+
+ // Member Functions
+
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& energyScalingFunctionProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.C
new file mode 100644
index 0000000000000000000000000000000000000000..08daf130cbcc23d0b4770260808e73cbf6cb8f16
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.C
@@ -0,0 +1,81 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "noScaling.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(noScaling, 0);
+
+addToRunTimeSelectionTable
+(
+ energyScalingFunction,
+ noScaling,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+noScaling::noScaling
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ energyScalingFunction(name, energyScalingFunctionProperties, pairPot)
+{}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+void noScaling::scaleEnergy(scalar& e, const scalar r) const
+{}
+
+bool noScaling::read(const dictionary& energyScalingFunctionProperties)
+{
+ energyScalingFunction::read(energyScalingFunctionProperties);
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.H
new file mode 100644
index 0000000000000000000000000000000000000000..1e5f2452e2a763a1561331b7cce65491470a9c77
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/noScaling/noScaling.H
@@ -0,0 +1,97 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunctions::noScaling
+
+Description
+
+
+SourceFiles
+ noScaling.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef noScaling_H
+#define noScaling_H
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+/*---------------------------------------------------------------------------*\
+ Class noScaling Declaration
+\*---------------------------------------------------------------------------*/
+
+class noScaling
+:
+ public energyScalingFunction
+{
+
+public:
+
+ //- Runtime type information
+ TypeName("noScaling");
+
+
+ // Constructors
+
+ //- Construct from components
+ noScaling
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ ~noScaling()
+ {}
+
+ // Member Functions
+
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& energyScalingFunctionProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.C
old mode 100755
new mode 100644
similarity index 53%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.C
rename to src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.C
index 46c097b36d5abf8473bd8676ea24abb7787dd970..28882fb1188b349bb679b41e1121a297a598aeac
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.C
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.C
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -22,73 +22,63 @@ License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-\*----------------------------------------------------------------------------*/
+\*---------------------------------------------------------------------------*/
-#include "tetherPotential.H"
+#include "shifted.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
namespace Foam
{
+namespace energyScalingFunctions
+{
-// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-
-tetherPotential::tetherPotential()
-{}
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+defineTypeNameAndDebug(shifted, 0);
-tetherPotential::tetherPotential
+addToRunTimeSelectionTable
(
- const word& tetherPotentialName,
- const word& tetherPotentialType,
- const scalar springConstant
-)
-:
- tetherPotentialName_(tetherPotentialName),
- tetherPotentialType_(tetherPotentialType),
- springConstant_(springConstant)
-{}
-
-
-// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
-
-tetherPotential::~tetherPotential()
-{}
+ energyScalingFunction,
+ shifted,
+ dictionary
+);
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-void tetherPotential::write(Ostream& os) const
-{
- os << tetherPotentialName_
- << nl << tetherPotentialType_
- << nl << springConstant_
- << endl;
-}
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-scalar tetherPotential::force(const scalar rITMag) const
-{
- return -springConstant_ * rITMag;
-}
+shifted::shifted
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
+ e_at_rCut_(pairPot.unscaledEnergy(pairPot.rCut()))
+{}
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
-scalar tetherPotential::energy(const scalar rITMag) const
+void shifted::scaleEnergy(scalar& e, const scalar r) const
{
- return 0.5*springConstant_*rITMag*rITMag;
+ e -= e_at_rCut_;
}
-
-// * * * * * * * * * * * * * * * Friend Functions * * * * * * * * * * * * * //
-
-Ostream& operator<<(Ostream& os, const tetherPotential& pot)
+bool shifted::read(const dictionary& energyScalingFunctionProperties)
{
- pot.write(os);
- os.check("Ostream& operator<<(Ostream& f, const tetherPotential& pot");
- return os;
+ energyScalingFunction::read(energyScalingFunctionProperties);
+
+ return true;
}
-// * * * * * * * * * * * * * * * Friend Operators * * * * * * * * * * * * * //
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+} // End namespace energyScalingFunctions
} // End namespace Foam
// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.H
new file mode 100644
index 0000000000000000000000000000000000000000..3754fb0b0e0c2867b4128d4d5f7bb41c5c8b32b0
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shifted/shifted.H
@@ -0,0 +1,101 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunctions::shifted
+
+Description
+
+
+SourceFiles
+ shifted.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef shifted_H
+#define shifted_H
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+/*---------------------------------------------------------------------------*\
+ Class shifted Declaration
+\*---------------------------------------------------------------------------*/
+
+class shifted
+:
+ public energyScalingFunction
+{
+ // Private data
+
+ scalar e_at_rCut_;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("shifted");
+
+
+ // Constructors
+
+ //- Construct from components
+ shifted
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ ~shifted()
+ {}
+
+ // Member Functions
+
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& energyScalingFunctionProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.C
new file mode 100644
index 0000000000000000000000000000000000000000..c619c3fc0676d18dc9abbf3fd238cb5cb2af2038
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.C
@@ -0,0 +1,86 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "shiftedForce.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(shiftedForce, 0);
+
+addToRunTimeSelectionTable
+(
+ energyScalingFunction,
+ shiftedForce,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+shiftedForce::shiftedForce
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
+ rCut_(pairPot.rCut()),
+ e_at_rCut_(pairPot.unscaledEnergy(rCut_)),
+ de_dr_at_rCut_(pairPot.energyDerivative(rCut_, false))
+{}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+void shiftedForce::scaleEnergy(scalar& e, const scalar r) const
+{
+ e -= ( e_at_rCut_ + de_dr_at_rCut_ * (r - rCut_) );
+}
+
+bool shiftedForce::read(const dictionary& energyScalingFunctionProperties)
+{
+ energyScalingFunction::read(energyScalingFunctionProperties);
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.H
new file mode 100644
index 0000000000000000000000000000000000000000..62588019829d122eeba93395095598c5b713169f
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/shiftedForce/shiftedForce.H
@@ -0,0 +1,106 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunctions::shiftedForce
+
+Description
+
+
+SourceFiles
+ shiftedForce.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef shiftedForce_H
+#define shiftedForce_H
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+/*---------------------------------------------------------------------------*\
+ Class shiftedForce Declaration
+\*---------------------------------------------------------------------------*/
+
+class shiftedForce
+:
+ public energyScalingFunction
+{
+ // Private data
+
+ scalar rCut_;
+
+ scalar e_at_rCut_;
+
+ scalar de_dr_at_rCut_;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("shiftedForce");
+
+
+ // Constructors
+
+ //- Construct from components
+ shiftedForce
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ ~shiftedForce()
+ {}
+
+
+ // Member Functions
+
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& energyScalingFunctionProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.C b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.C
new file mode 100644
index 0000000000000000000000000000000000000000..5523cff338cd0a2c0fe42f5f9f6785d11d98fa33
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.C
@@ -0,0 +1,100 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "sigmoid.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(sigmoid, 0);
+
+addToRunTimeSelectionTable
+(
+ energyScalingFunction,
+ sigmoid,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+scalar sigmoid::sigmoidScale
+ (
+ const scalar r,
+ const scalar shift,
+ const scalar scale
+ ) const
+{
+ return 1.0 / (1.0 + exp( scale * (r - shift)));
+}
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+sigmoid::sigmoid
+(
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+)
+:
+ energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
+ sigmoidCoeffs_(energyScalingFunctionProperties.subDict(typeName + "Coeffs")),
+ shift_(readScalar(sigmoidCoeffs_.lookup("shift"))),
+ scale_(readScalar(sigmoidCoeffs_.lookup("scale")))
+{}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+void sigmoid::scaleEnergy(scalar& e, const scalar r) const
+{
+ e *= sigmoidScale(r, shift_, scale_);
+}
+
+bool sigmoid::read(const dictionary& energyScalingFunctionProperties)
+{
+ energyScalingFunction::read(energyScalingFunctionProperties);
+
+ sigmoidCoeffs_ = energyScalingFunctionProperties.subDict(typeName + "Coeffs");
+
+ sigmoidCoeffs_.lookup("shift") >> shift_;
+ sigmoidCoeffs_.lookup("scale") >> shift_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.H b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.H
new file mode 100644
index 0000000000000000000000000000000000000000..ae193fe31324c419ece1311fba33aca2eddd8069
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/sigmoid/sigmoid.H
@@ -0,0 +1,115 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::energyScalingFunctions::sigmoid
+
+Description
+
+
+SourceFiles
+ sigmoid.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef sigmoid_H
+#define sigmoid_H
+
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace energyScalingFunctions
+{
+
+/*---------------------------------------------------------------------------*\
+ Class sigmoid Declaration
+\*---------------------------------------------------------------------------*/
+
+class sigmoid
+:
+ public energyScalingFunction
+{
+ // Private data
+
+ dictionary sigmoidCoeffs_;
+
+ scalar shift_;
+ scalar scale_;
+
+
+ // Private Member Functions
+
+ scalar sigmoidScale
+ (
+ const scalar r,
+ const scalar shift,
+ const scalar scale
+ ) const;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("sigmoid");
+
+
+ // Constructors
+
+ //- Construct from components
+ sigmoid
+ (
+ const word& name,
+ const dictionary& energyScalingFunctionProperties,
+ const pairPotential& pairPot
+ );
+
+
+ // Destructor
+
+ ~sigmoid()
+ {}
+
+
+ // Member Functions
+
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& energyScalingFunctionProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace energyScalingFunctions
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/basic/newPairPotential.C b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/newPairPotential.C
new file mode 100644
index 0000000000000000000000000000000000000000..f10b0aa84d46f1bd4f565a6ca79de0e7c6d0cec8
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/newPairPotential.C
@@ -0,0 +1,75 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ pairPotential
+
+\*---------------------------------------------------------------------------*/
+
+#include "pairPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+autoPtr<pairPotential> pairPotential::New
+(
+ const word& name,
+ const dictionary& pairPotentialProperties
+)
+{
+ word pairPotentialTypeName(pairPotentialProperties.lookup("pairPotential"));
+
+ Info<< nl << "Selecting intermolecular pair potential "
+ << pairPotentialTypeName << " for "
+ << name << " interaction." << endl;
+
+ dictionaryConstructorTable::iterator cstrIter =
+ dictionaryConstructorTablePtr_->find(pairPotentialTypeName);
+
+ if (cstrIter == dictionaryConstructorTablePtr_->end())
+ {
+ FatalErrorIn
+ (
+ "pairPotential::New()"
+ ) << "Unknown pairPotential type "
+ << pairPotentialTypeName << endl << endl
+ << "Valid pairPotentials are : " << endl
+ << dictionaryConstructorTablePtr_->toc()
+ << exit(FatalError);
+ }
+
+ return autoPtr<pairPotential>
+ (cstrIter()(name, pairPotentialProperties));
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.C b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.C
new file mode 100644
index 0000000000000000000000000000000000000000..209b4c747390edd06926b267d540feea00dd6154
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.C
@@ -0,0 +1,240 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ pairPotential
+
+\*---------------------------------------------------------------------------*/
+
+#include "pairPotential.H"
+#include "energyScalingFunction.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(pairPotential, 0);
+defineRunTimeSelectionTable(pairPotential, dictionary);
+
+// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
+
+
+void Foam::pairPotential::scaleEnergy(scalar& e, const scalar r) const
+{
+ if (!esfPtr_)
+ {
+ esfPtr_ = energyScalingFunction::New
+ (
+ name_, pairPotentialProperties_, *this
+ ).ptr();
+ }
+
+ esfPtr_->scaleEnergy(e, r);
+}
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+Foam::pairPotential::pairPotential
+(
+ const word& name,
+ const dictionary& pairPotentialProperties
+)
+:
+ name_(name),
+ pairPotentialProperties_(pairPotentialProperties),
+ rCut_(readScalar(pairPotentialProperties_.lookup("rCut"))),
+ rCutSqr_(rCut_*rCut_),
+ rMin_(readScalar(pairPotentialProperties_.lookup("rMin"))),
+ dr_(readScalar(pairPotentialProperties_.lookup("dr"))),
+ forceLookup_(0),
+ energyLookup_(0),
+ esfPtr_(NULL),
+ writeTables_(Switch(pairPotentialProperties_.lookup("writeTables")))
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+void Foam::pairPotential::setLookupTables()
+{
+ label N = label((rCut_ - rMin_)/dr_) + 1;
+
+ forceLookup_.setSize(N);
+
+ energyLookup_.setSize(N);
+
+ forAll(forceLookup_, k)
+ {
+ energyLookup_[k] = scaledEnergy(k*dr_ + rMin_);
+
+ forceLookup_[k] = -energyDerivative((k*dr_ + rMin_), true);
+ }
+}
+
+
+Foam::scalar Foam::pairPotential::forceLookup(const scalar r) const
+{
+ scalar k_rIJ = (r - rMin_)/dr_;
+
+ label k(k_rIJ);
+
+ if (k < 0)
+ {
+ FatalErrorIn("pairPotential.C") << nl
+ << "r less than rMin" << nl
+ << abort(FatalError);
+ }
+
+ scalar f =
+ (k_rIJ - k)*forceLookup_[k+1]
+ + (k + 1 - k_rIJ)*forceLookup_[k];
+
+ return f;
+}
+
+
+Foam::List< Foam::Pair< Foam::scalar > >
+Foam::pairPotential::forceTable() const
+{
+ List<Pair<scalar> > forceTab(forceLookup_.size());
+
+ forAll(forceLookup_,k)
+ {
+ forceTab[k].first() = rMin_ + k*dr_;
+
+ forceTab[k].second() = forceLookup_[k];
+ }
+
+ return forceTab;
+}
+
+
+Foam::scalar Foam::pairPotential::energyLookup(const scalar r) const
+{
+ scalar k_rIJ = (r - rMin_)/dr_;
+
+ label k(k_rIJ);
+
+ if (k < 0)
+ {
+ FatalErrorIn("pairPotential.C") << nl
+ << "r less than rMin" << nl
+ << abort(FatalError);
+ }
+
+ scalar e =
+ (k_rIJ - k)*energyLookup_[k+1]
+ + (k + 1 - k_rIJ)*energyLookup_[k];
+
+ return e;
+}
+
+
+Foam::List< Foam::Pair< Foam::scalar > >
+ Foam::pairPotential::energyTable() const
+{
+ List<Pair<scalar> > energyTab(energyLookup_.size());
+
+ forAll(energyLookup_,k)
+ {
+ energyTab[k].first() = rMin_ + k*dr_;
+
+ energyTab[k].second() = energyLookup_[k];
+ }
+
+ return energyTab;
+}
+
+
+Foam::scalar Foam::pairPotential::scaledEnergy(const scalar r) const
+{
+ scalar e = unscaledEnergy(r);
+
+ scaleEnergy(e, r);
+
+ return e;
+}
+
+
+Foam::scalar Foam::pairPotential::energyDerivative
+(
+ const scalar r,
+ const bool scaledEnergyDerivative
+) const
+{
+ // Local quadratic fit to energy: E = a0 + a1*r + a2*r^2
+ // Differentiate to give f = -dE/dr = -a1 - 2*a2*r
+
+ scalar ra = r - dr_;
+ scalar rf = r;
+ scalar rb = r + dr_;
+
+ scalar Ea, Ef, Eb;
+
+ if (scaledEnergyDerivative)
+ {
+ Ea = scaledEnergy(ra);
+ Ef = scaledEnergy(rf);
+ Eb = scaledEnergy(rb);
+ }
+ else
+ {
+ Ea = unscaledEnergy(ra);
+ Ef = unscaledEnergy(rf);
+ Eb = unscaledEnergy(rb);
+ }
+
+ scalar denominator = (ra - rf)*(ra - rb)*(rf - rb);
+
+ scalar a1 =
+ (
+ rb*rb*(Ea - Ef) + ra*ra*(Ef - Eb) + rf*rf*(Eb - Ea)
+ ) / denominator;
+
+ scalar a2 =
+ (
+ rb*(Ef - Ea) + rf*(Ea - Eb) + ra*(Eb - Ef)
+ ) / denominator;
+
+ return a1 + 2.0*a2*r;
+}
+
+
+bool Foam::pairPotential::read(const dictionary& pairPotentialProperties)
+{
+ pairPotentialProperties_ = pairPotentialProperties;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.H b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.H
old mode 100755
new mode 100644
similarity index 50%
rename from src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.H
rename to src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.H
index 42b507586acfec5ebaa500d2374e6a3b8387ba34..c787072f34b4d42e859fb98452bea7f31a21d463
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.H
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotential.H
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -27,157 +27,157 @@ Class
Description
- At the moment this is hard coded to be a shifted force
- "maitlandSmith" potential.
- In future use templated classes virtual functions,
- function pointers and all kinds of good stuff to make
- this a generic pair force,
-
SourceFiles
- pairPotentialI.H
pairPotential.C
+ newPairPotential.C
\*---------------------------------------------------------------------------*/
#ifndef pairPotential_H
#define pairPotential_H
-#include "vector.H"
-#include "dictionary.H"
+#include "IOdictionary.H"
+#include "typeInfo.H"
+#include "runTimeSelectionTables.H"
+#include "autoPtr.H"
#include "List.H"
#include "Pair.H"
+#include "Switch.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
namespace Foam
{
+// Forward declaration of classes
+class energyScalingFunction;
+
/*---------------------------------------------------------------------------*\
- Class pairPotential Declaration
+ Class pairPotential Declaration
\*---------------------------------------------------------------------------*/
class pairPotential
{
- // Private data
-
- List<scalar> forceLookup_;
-
- List<scalar> energyLookup_;
-
- scalar m_;
- scalar gamma_;
+protected:
- scalar rm_;
+ // Protected data
- scalar epsilon_;
+ word name_;
+ dictionary pairPotentialProperties_;
scalar rCut_;
-
scalar rCutSqr_;
- scalar u_at_rCut_;
-
- scalar du_by_dr_at_rCut_;
-
scalar rMin_;
-
scalar dr_;
+ List<scalar> forceLookup_;
+ List<scalar> energyLookup_;
+
+ mutable energyScalingFunction* esfPtr_;
+
+ bool writeTables_;
// Private Member Functions
- void setLookupTables();
+ void scaleEnergy(scalar& e, const scalar r) const;
+
+ //- Disallow copy construct
+ pairPotential(const pairPotential&);
- void setConstants();
+ //- Disallow default bitwise assignment
+ void operator=(const pairPotential&);
public:
- // Constructors
+ //- Runtime type information
+ TypeName("pairPotential");
- //- Construct null
- pairPotential();
- //- Construct from dictionary
- pairPotential(const dictionary& pPDict);
+ // Declare run-time constructor selection table
- //- Construct from components
- pairPotential
+ declareRunTimeSelectionTable
(
- const scalar m,
- const scalar gamma,
- const scalar rm,
- const scalar epsilon,
- const scalar rCut,
- const scalar rMin,
- const scalar dr
+ autoPtr,
+ pairPotential,
+ dictionary,
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ ),
+ (name, pairPotentialProperties)
);
- // Destructor
-
- virtual ~pairPotential();
-
-
- // Member Functions
+ // Selectors
- // Access
-
- inline scalar m() const;
+ //- Return a reference to the selected viscosity model
+ static autoPtr<pairPotential> New
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ );
- inline scalar gamma() const ;
- inline scalar rm() const;
+ // Constructors
- inline scalar epsilon() const;
+ //- Construct from components
+ pairPotential
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ );
- inline scalar rCut() const;
- inline scalar rCutSqr() const;
+ // Destructor
- inline scalar rMin() const;
+ virtual ~pairPotential()
+ {}
- inline scalar dr() const;
+ // Member Functions
- // Write
+ void setLookupTables();
- virtual void write(Ostream&) const;
+ inline scalar rMin() const;
- scalar n(const scalar rIJMag) const;
+ inline scalar dr() const;
- scalar force(const scalar rIJMag) const;
+ inline scalar rCut() const;
- scalar forceLookup(const scalar rIJMag) const;
+ inline scalar rCutSqr() const;
- List<Pair<scalar> > forceTable() const;
+ scalar energyLookup (const scalar r) const;
- scalar energy(const scalar rIJMag) const;
+ scalar forceLookup (const scalar r) const;
- scalar energyLookup(const scalar rIJMag) const;
+ List<Pair<scalar> > energyTable() const;
- List<Pair<scalar> > energyTable() const;
+ List<Pair<scalar> > forceTable() const;
+ inline bool writeTables() const;
- // Friend Operators
+ virtual scalar unscaledEnergy (const scalar r) const = 0;
- inline friend bool operator==
- (
- const pairPotential& a,
- const pairPotential& b
- );
+ scalar scaledEnergy(const scalar r) const;
- inline friend bool operator!=
+ scalar energyDerivative
(
- const pairPotential& a,
- const pairPotential& b
- );
+ const scalar r,
+ const bool scaledEnergyDerivative = true
+ ) const;
+ const dictionary& pairPotentialProperties() const
+ {
+ return pairPotentialProperties_;
+ }
- // IOstream Operators
+ bool writeEnergyAndForceTables(Ostream& os) const;
- friend Ostream& operator<<(Ostream&, const pairPotential&);
+ //- Read pairPotential dictionary
+ virtual bool read(const dictionary& pairPotentialProperties) = 0;
};
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialListI.H b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialI.H
old mode 100755
new mode 100644
similarity index 78%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialListI.H
rename to src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialI.H
index 4f897839183ae2779d93e98a5a4f1e493145952a..67dbbfd253e70a7aab8b718714c1e9f3a565027e
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialListI.H
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialI.H
@@ -24,27 +24,35 @@ License
\*---------------------------------------------------------------------------*/
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-namespace Foam
+inline Foam::scalar Foam::pairPotential::rMin() const
{
+ return rMin_;
+}
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-inline const List<label>& tetherPotentialList::tetherIds() const
+inline Foam::scalar Foam::pairPotential::dr() const
{
- return tetherIds_;
+ return dr_;
}
-inline label tetherPotentialList::nTetherPotentials() const
+inline Foam::scalar Foam::pairPotential::rCut() const
{
- return tetherIds_.size();
+ return rCut_;
}
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+inline Foam::scalar Foam::pairPotential::rCutSqr() const
+{
+ return rCutSqr_;
+}
+
-} // End namespace Foam
+inline bool Foam::pairPotential::writeTables() const
+{
+ return writeTables_;
+}
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJonesI.H b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialIO.C
old mode 100755
new mode 100644
similarity index 65%
rename from src/lagrangian/molecule/potentials/pairPotential/derived/lennardJonesI.H
rename to src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialIO.C
index 4e3a1a2f27c63584a5e6e0cdd8e512a4660b94d0..79ab55e737b4ff454e7dc9ab08b669c635910646
--- a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJonesI.H
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/basic/pairPotentialIO.C
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -24,46 +24,30 @@ License
\*---------------------------------------------------------------------------*/
-namespace Foam
-{
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-inline const word& pairPotential::pairPotentialName() const
-{
- return pairPotentialName_;
-}
-
-
-inline const word& pairPotential::pairPotentialType() const
-{
- return pairPotentialType_;
-}
+#include "pairPotential.H"
+#include "IOstreams.H"
-
-inline scalar pairPotential::sigma() const
+bool Foam::pairPotential::writeEnergyAndForceTables(Ostream& os) const
{
- return sigma_;
-}
+ Info<< "Writing energy and force tables to file for potential "
+ << name_ << endl;
+ List< Pair <scalar> > eTab(energyTable());
-inline scalar pairPotential::epsilon() const
-{
- return epsilon_;
-}
+ List< Pair <scalar> > fTab(forceTable());
+ forAll(eTab, e)
+ {
+ os<< eTab[e].first()
+ << token::SPACE
+ << eTab[e].second()
+ << token::SPACE
+ << fTab[e].second()
+ << nl;
+ }
-inline scalar pairPotential::rCut() const
-{
- return rCut_;
-}
-
-
-inline scalar pairPotential::rCutSqr() const
-{
- return rCutSqr_;
+ return os.good();
}
-} // End namespace Foam
// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.C b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.C
new file mode 100644
index 0000000000000000000000000000000000000000..b9cbbb1e5488c3a7cc083d6b6dfaf81b3b21f786
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.C
@@ -0,0 +1,125 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "azizChen.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace pairPotentials
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(azizChen, 0);
+
+addToRunTimeSelectionTable
+(
+ pairPotential,
+ azizChen,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+azizChen::azizChen
+(
+ const word& name,
+ const dictionary& azizChen
+)
+:
+ pairPotential(name, azizChen),
+ azizChenCoeffs_(azizChen.subDict(typeName + "Coeffs")),
+ epsilon_(readScalar(azizChenCoeffs_.lookup("epsilon"))),
+ rm_(readScalar(azizChenCoeffs_.lookup("rm"))),
+ A_(readScalar(azizChenCoeffs_.lookup("A"))),
+ alpha_(readScalar(azizChenCoeffs_.lookup("alpha"))),
+ C6_(readScalar(azizChenCoeffs_.lookup("C6"))),
+ C8_(readScalar(azizChenCoeffs_.lookup("C8"))),
+ C10_(readScalar(azizChenCoeffs_.lookup("C10"))),
+ D_(readScalar(azizChenCoeffs_.lookup("D"))),
+ gamma_(readScalar(azizChenCoeffs_.lookup("gamma")))
+{
+ setLookupTables();
+}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+scalar azizChen::unscaledEnergy(const scalar r) const
+{
+ scalar x = r/rm_;
+
+ scalar F = 1.0;
+
+ if (x < D_)
+ {
+ F = exp(-pow(((D_ / x) - 1.0),2));
+ }
+
+ return epsilon_ *
+ (
+ A_ * Foam::pow(x, gamma_) * exp(-alpha_ * x)
+ - (
+ (C6_/ Foam::pow(x, 6))
+ + (C8_/ Foam::pow(x, 8))
+ + (C10_/ Foam::pow(x, 10))
+ )
+ * F
+ );
+}
+
+
+bool azizChen::read(const dictionary& azizChen)
+{
+ pairPotential::read(azizChen);
+
+ azizChenCoeffs_ = azizChen.subDict(typeName + "Coeffs");
+
+ azizChenCoeffs_.lookup("epsilon") >> epsilon_;
+ azizChenCoeffs_.lookup("rm") >> rm_;
+ azizChenCoeffs_.lookup("A") >> A_;
+ azizChenCoeffs_.lookup("alpha") >> alpha_;
+ azizChenCoeffs_.lookup("C6") >> C6_;
+ azizChenCoeffs_.lookup("C8") >> C8_;
+ azizChenCoeffs_.lookup("C10") >> C10_;
+ azizChenCoeffs_.lookup("D") >> D_;
+ azizChenCoeffs_.lookup("gamma") >> gamma_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.H b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.H
new file mode 100644
index 0000000000000000000000000000000000000000..e21dd76645f79016e8e036e91c408c6dcaea6797
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.H
@@ -0,0 +1,126 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::pairPotentials::azizChen
+
+Description
+
+ From:
+
+ @article{MA_Aziz_Chen,
+ author = {R. A. Aziz and H. H. Chen},
+ collaboration = {},
+ title = {An accurate intermolecular potential for argon},
+ publisher = {AIP},
+ year = {1977},
+ journal = {The Journal of Chemical Physics},
+ volume = {67},
+ number = {12},
+ pages = {5719-5726},
+ url = {http://link.aip.org/link/?JCP/67/5719/1},
+ doi = {10.1063/1.434827}
+ }
+
+SourceFiles
+ azizChen.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef azizChen_H
+#define azizChen_H
+
+#include "pairPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+namespace pairPotentials
+{
+
+/*---------------------------------------------------------------------------*\
+ Class azizChen Declaration
+\*---------------------------------------------------------------------------*/
+
+class azizChen
+:
+ public pairPotential
+{
+ // Private data
+
+ dictionary azizChenCoeffs_;
+
+ scalar epsilon_;
+ scalar rm_;
+ scalar A_;
+ scalar alpha_;
+ scalar C6_;
+ scalar C8_;
+ scalar C10_;
+ scalar D_;
+ scalar gamma_;
+
+public:
+
+ //- Runtime type information
+ TypeName("azizChen");
+
+
+ // Constructors
+
+ //- Construct from components
+ azizChen
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ );
+
+
+ // Destructor
+
+ ~azizChen()
+ {}
+
+
+ // Member Functions
+
+ scalar unscaledEnergy(const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& pairPotentialProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.C b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.C
new file mode 100644
index 0000000000000000000000000000000000000000..8b81ff0c1e4ddda37f32972442433ca43ab61e25
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.C
@@ -0,0 +1,99 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "lennardJones.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace pairPotentials
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(lennardJones, 0);
+
+addToRunTimeSelectionTable
+(
+ pairPotential,
+ lennardJones,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+lennardJones::lennardJones
+(
+ const word& name,
+ const dictionary& pairPotentialProperties
+)
+:
+ pairPotential(name, pairPotentialProperties),
+ lennardJonesCoeffs_(pairPotentialProperties.subDict(typeName + "Coeffs")),
+ sigma_(readScalar(lennardJonesCoeffs_.lookup("sigma"))),
+ epsilon_(readScalar(lennardJonesCoeffs_.lookup("epsilon")))
+{
+ setLookupTables();
+}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+scalar lennardJones::unscaledEnergy(const scalar r) const
+{
+ // (rIJ/sigma)^-2
+ scalar ir2 = (sigma_/r)*(sigma_/r);
+
+ // (rIJ/sigma)^-6
+ scalar ir6 = ir2*ir2*ir2;
+
+ return 4.0 * epsilon_*(ir6*(ir6 - 1.0));
+}
+
+
+bool lennardJones::read(const dictionary& pairPotentialProperties)
+{
+ pairPotential::read(pairPotentialProperties);
+
+ lennardJonesCoeffs_ = pairPotentialProperties.subDict(typeName + "Coeffs");
+
+ lennardJonesCoeffs_.lookup("sigma") >> sigma_;
+ lennardJonesCoeffs_.lookup("epsilon") >> epsilon_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.H b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.H
new file mode 100644
index 0000000000000000000000000000000000000000..42cc62adbaccb1a7e1709a89c0524c8cc920acdc
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/lennardJones/lennardJones.H
@@ -0,0 +1,103 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::pairPotentials::lennardJones
+
+Description
+
+
+SourceFiles
+ lennardJones.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef lennardJones_H
+#define lennardJones_H
+
+#include "pairPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace pairPotentials
+{
+
+/*---------------------------------------------------------------------------*\
+ Class lennardJones Declaration
+\*---------------------------------------------------------------------------*/
+
+class lennardJones
+:
+ public pairPotential
+{
+ // Private data
+
+ dictionary lennardJonesCoeffs_;
+
+ scalar sigma_;
+ scalar epsilon_;
+
+public:
+
+ //- Runtime type information
+ TypeName("lennardJones");
+
+
+ // Constructors
+
+ //- Construct from components
+ lennardJones
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ );
+
+
+ // Destructor
+
+ ~lennardJones()
+ {}
+
+
+ // Member Functions
+
+ scalar unscaledEnergy(const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& pairPotentialProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.C b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.C
new file mode 100644
index 0000000000000000000000000000000000000000..4915f2a1fd03dc36a4294a5e665e0baf4d05f1ad
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.C
@@ -0,0 +1,103 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "maitlandSmith.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace pairPotentials
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(maitlandSmith, 0);
+
+addToRunTimeSelectionTable
+(
+ pairPotential,
+ maitlandSmith,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+maitlandSmith::maitlandSmith
+(
+ const word& name,
+ const dictionary& maitlandSmith
+)
+:
+ pairPotential(name, maitlandSmith),
+ maitlandSmithCoeffs_(maitlandSmith.subDict(typeName + "Coeffs")),
+ m_(readScalar(maitlandSmithCoeffs_.lookup("m"))),
+ gamma_(readScalar(maitlandSmithCoeffs_.lookup("gamma"))),
+ rm_(readScalar(maitlandSmithCoeffs_.lookup("rm"))),
+ epsilon_(readScalar(maitlandSmithCoeffs_.lookup("epsilon")))
+{
+ setLookupTables();
+}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+scalar maitlandSmith::unscaledEnergy(const scalar r) const
+{
+ scalar nr = (m_ + gamma_*(r/rm_ - 1.0));
+
+ return epsilon_
+ *(
+ (6.0 / (nr - 6.0))*Foam::pow(r/rm_, -nr)
+ - (nr / (nr - 6.0))*Foam::pow(r/rm_, -6)
+ );
+}
+
+
+bool maitlandSmith::read(const dictionary& maitlandSmith)
+{
+ pairPotential::read(maitlandSmith);
+
+ maitlandSmithCoeffs_ = maitlandSmith.subDict(typeName + "Coeffs");
+
+ maitlandSmithCoeffs_.lookup("m") >> m_;
+ maitlandSmithCoeffs_.lookup("gamma") >> gamma_;
+ maitlandSmithCoeffs_.lookup("rm") >> rm_;
+ maitlandSmithCoeffs_.lookup("epsilon") >> epsilon_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.H b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.H
new file mode 100644
index 0000000000000000000000000000000000000000..e36db4f7fad8c6b469453d91e76a7993d2750fb3
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.H
@@ -0,0 +1,127 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::pairPotentials::maitlandSmith
+
+Description
+
+ From:
+
+ @ARTICLE{MA_Maitland_Smith,
+ author = {{Maitland}, G.~C. and {Smith}, E.~B.},
+ title = {A simplified representation of intermolecular potential energy},
+ journal = {Chemical Physics Letters},
+ year = 1973,
+ month = oct,
+ volume = 22,
+ pages = {443-446},
+ adsurl = {http://adsabs.harvard.edu/abs/1973CPL....22..443M},
+ adsnote = {Provided by the SAO/NASA Astrophysics Data System}
+ }
+
+ Parameters for other monoatomics from:
+ @BOOK{MD_Maitland_Rigby_Smith_Wakeham,
+ AUTHOR = {Geoffrey C. Maitland and Maurice Rigby and E. Brian Smith and William A. Wakeham},
+ TITLE = {Intermolecular Forces: Their Origin and Determination},
+ PUBLISHER = {Oxford University Press},
+ YEAR = {1981}
+ }
+
+SourceFiles
+ maitlandSmith.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef maitlandSmith_H
+#define maitlandSmith_H
+
+#include "pairPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+namespace pairPotentials
+{
+
+/*---------------------------------------------------------------------------*\
+ Class maitlandSmith Declaration
+\*---------------------------------------------------------------------------*/
+
+class maitlandSmith
+:
+ public pairPotential
+{
+ // Private data
+
+ dictionary maitlandSmithCoeffs_;
+
+ scalar m_;
+ scalar gamma_;
+ scalar rm_;
+ scalar epsilon_;
+
+public:
+
+ //- Runtime type information
+ TypeName("maitlandSmith");
+
+
+ // Constructors
+
+ //- Construct from components
+ maitlandSmith
+ (
+ const word& name,
+ const dictionary& pairPotentialProperties
+ );
+
+
+ // Destructor
+
+ ~maitlandSmith()
+ {}
+
+
+ // Member Functions
+
+ scalar unscaledEnergy(const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& pairPotentialProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace pairPotentials
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.C b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.C
new file mode 100644
index 0000000000000000000000000000000000000000..d6dc4d0fe942b65c757be76ee4eee8d7ba74b9dc
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.C
@@ -0,0 +1,281 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*----------------------------------------------------------------------------*/
+
+#include "pairPotentialList.H"
+#include "OFstream.H"
+#include "Time.H"
+
+// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
+
+void Foam::pairPotentialList::readPairPotentialDict
+(
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
+)
+{
+ Info<< nl << "Building pair potentials." << endl;
+
+ rCutMax_ = 0.0;
+
+ for (label a = 0; a < nIds(); ++a)
+ {
+ word idA = idList_[a];
+
+ for (label b = a; b < nIds(); ++b)
+ {
+ word idB = idList_[b];
+
+ word pairPotentialName;
+
+ if (a == b)
+ {
+ if (pairPotentialDict.found(idA + "-" + idB))
+ {
+ pairPotentialName = idA + "-" + idB;
+ }
+ else
+ {
+ FatalErrorIn("pairPotentialList::buildPotentials") << nl
+ << "Pair pairPotential specification subDict "
+ << idA << "-" << idB << " not found"
+ << nl << abort(FatalError);
+ }
+ }
+ else
+ {
+ if (pairPotentialDict.found(idA + "-" + idB))
+ {
+ pairPotentialName = idA + "-" + idB;
+ }
+
+ else if (pairPotentialDict.found(idB + "-" + idA))
+ {
+ pairPotentialName = idB + "-" + idA;
+ }
+
+ else
+ {
+ FatalErrorIn("pairPotentialList::buildPotentials") << nl
+ << "Pair pairPotential specification subDict "
+ << idA << "-" << idB << " or "
+ << idB << "-" << idA << " not found"
+ << nl << abort(FatalError);
+ }
+
+ if
+ (
+ pairPotentialDict.found(idA+"-"+idB)
+ && pairPotentialDict.found(idB+"-"+idA)
+ )
+ {
+ FatalErrorIn("pairPotentialList::buildPotentials") << nl
+ << "Pair pairPotential specification subDict "
+ << idA << "-" << idB << " and "
+ << idB << "-" << idA << " found multiple definition"
+ << nl << abort(FatalError);
+ }
+ }
+
+ (*this).set
+ (
+ pairPotentialIndex(a, b),
+ pairPotential::New
+ (
+ pairPotentialName,
+ pairPotentialDict.subDict(pairPotentialName)
+ )
+ );
+
+ if ((*this)[pairPotentialIndex(a, b)].rCut() > rCutMax_)
+ {
+ rCutMax_ = (*this)[pairPotentialIndex(a, b)].rCut();
+ }
+
+ if ((*this)[pairPotentialIndex(a, b)].writeTables())
+ {
+ OFstream ppTabFile(mesh.time().path()/pairPotentialName);
+
+ if
+ (
+ !(*this)[pairPotentialIndex(a, b)].writeEnergyAndForceTables
+ (
+ ppTabFile
+ )
+ )
+ {
+ FatalErrorIn("pairPotentialList::readPairPotentialDict")
+ << "Failed writing to "
+ << ppTabFile.name() << nl
+ << abort(FatalError);
+ }
+ }
+ }
+ }
+
+ rCutMaxSqr_ = rCutMax_*rCutMax_;
+}
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+Foam::pairPotentialList::pairPotentialList()
+:
+ PtrList<pairPotential>(),
+ idList_()
+{}
+
+Foam::pairPotentialList::pairPotentialList
+(
+ const dictionary& idListDict,
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
+)
+:
+ PtrList<pairPotential>(),
+ idList_()
+{
+ buildPotentials(idListDict, pairPotentialDict, mesh);
+}
+
+
+// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
+
+Foam::pairPotentialList::~pairPotentialList()
+{}
+
+
+// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
+
+void Foam::pairPotentialList::buildPotentials
+(
+ const dictionary& idListDict,
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
+)
+{
+ idList_ = List<word>(idListDict.lookup("idList"));
+
+ setSize(((idList_.size()*(idList_.size() + 1))/2));
+
+ readPairPotentialDict(pairPotentialDict, mesh);
+}
+
+
+const Foam::pairPotential& Foam::pairPotentialList::pairPotentialFunction
+(
+ const label a,
+ const label b
+) const
+{
+ return (*this)[pairPotentialIndex (a, b)];
+}
+
+
+bool Foam::pairPotentialList::rCutSqr
+(
+ const label a,
+ const label b,
+ const scalar rIJMagSqr
+) const
+{
+ if (rIJMagSqr <= rCutSqr (a, b))
+ {
+ return true;
+ }
+ else
+ {
+ return false;
+ }
+}
+
+
+Foam::scalar Foam::pairPotentialList::rMin
+(
+ const label a,
+ const label b
+) const
+{
+ return (*this)[pairPotentialIndex (a, b)].rMin();
+}
+
+
+Foam::scalar Foam::pairPotentialList::dr
+(
+ const label a,
+ const label b
+) const
+{
+ return (*this)[pairPotentialIndex (a, b)].dr();
+}
+
+
+Foam::scalar Foam::pairPotentialList::rCutSqr
+(
+ const label a,
+ const label b
+) const
+{
+ return (*this)[pairPotentialIndex (a, b)].rCutSqr();
+}
+
+
+Foam::scalar Foam::pairPotentialList::rCut
+(
+ const label a,
+ const label b
+) const
+{
+ return (*this)[pairPotentialIndex (a, b)].rCut();
+}
+
+
+Foam::scalar Foam::pairPotentialList::force
+(
+ const label a,
+ const label b,
+ const scalar rIJMag
+) const
+{
+ scalar f = (*this)[pairPotentialIndex (a, b)].forceLookup(rIJMag);
+
+ return f;
+}
+
+
+Foam::scalar Foam::pairPotentialList::energy
+(
+ const label a,
+ const label b,
+ const scalar rIJMag
+) const
+{
+ scalar e = (*this)[pairPotentialIndex (a, b)].energyLookup(rIJMag);
+
+ return e;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.H b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.H
old mode 100755
new mode 100644
similarity index 76%
rename from src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.H
rename to src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.H
index 910ab5ab38667a2c2a152d677aaaf30f5ca847c7..92526cf4792c40cd8a71062a59300b722bd1b74a
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.H
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialList.H
@@ -36,7 +36,10 @@ SourceFiles
#ifndef pairPotentialList_H
#define pairPotentialList_H
+#include "PtrList.H"
+#include "word.H"
#include "pairPotential.H"
+#include "polyMesh.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -49,12 +52,15 @@ namespace Foam
class pairPotentialList
:
- public List<pairPotential>
+ public PtrList<pairPotential>
{
// Private data
- label nIds_;
+ List<word> idList_;
+
+ scalar rCutMax_;
+ scalar rCutMaxSqr_;
// Private Member Functions
@@ -64,53 +70,54 @@ class pairPotentialList
const label b
) const;
+ void readPairPotentialDict
+ (
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
+ );
+
//- Disallow default bitwise assignment
void operator=(const pairPotentialList&);
//- Disallow default bitwise copy construct
pairPotentialList(const pairPotentialList&);
-
public:
// Constructors
- //- Construct null
pairPotentialList();
- //- Construct from number of Ids
+ //- Construct from idList and potental dictionaries
pairPotentialList
(
- const label nIds
+ const dictionary& idListDict,
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
);
- //- Construct from components
- pairPotentialList
- (
- const List<pairPotential>& pairPotentials,
- const label nIds
- );
-
-
// Destructor
~pairPotentialList();
-
// Member Functions
+
+ void buildPotentials
+ (
+ const dictionary& idListDict,
+ const dictionary& pairPotentialDict,
+ const polyMesh& mesh
+ );
// Access
+ inline const List<word>& idList() const;
+
inline label nIds() const;
- void setSizeAndNIds (const label);
+ inline scalar rCutMax() const;
- void addPotential
- (
- const label a,
- const label b,
- const pairPotential& pot
- );
+ inline scalar rCutMaxSqr() const;
const pairPotential& pairPotentialFunction
(
@@ -126,17 +133,13 @@ public:
const scalar rIJMagSqr
) const;
- scalar rCutSqr
- (
- const label a,
- const label b
- ) const;
+ scalar rMin (const label a, const label b) const;
- scalar rCut
- (
- const label a,
- const label b
- ) const;
+ scalar dr (const label a, const label b) const;
+
+ scalar rCutSqr (const label a, const label b) const;
+
+ scalar rCut (const label a, const label b) const;
scalar force
(
diff --git a/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialListI.H b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialListI.H
new file mode 100644
index 0000000000000000000000000000000000000000..1a9ff953b2de7d0a896b539c01dfae45e78d0f76
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/pairPotential/pairPotentialList/pairPotentialListI.H
@@ -0,0 +1,85 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
+
+inline Foam::label Foam::pairPotentialList::pairPotentialIndex
+(
+ const label a,
+ const label b
+) const
+{
+ label index;
+
+ if (a < b)
+ {
+ index = a*(2*nIds() - a - 1)/2 + b;
+ }
+
+ else
+ {
+ index = b*(2*nIds() - b - 1)/2 + a;
+ }
+
+ if (index > size() - 1)
+ {
+ FatalErrorIn("Foam::pairPotentialList::pairPotentialIndex ")
+ << "Attempting to access a pairPotential with too high an index."
+ << nl << "a = " << a << ", b = " << b << ", index = " << index
+ << nl << "max index = " << size() - 1
+ << nl << abort(FatalError);
+ }
+
+ return index;
+}
+
+// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
+
+inline Foam::label Foam::pairPotentialList::nIds() const
+{
+ return idList_.size();
+}
+
+
+inline const Foam::List<Foam::word>& Foam::pairPotentialList::idList() const
+{
+ return idList_;
+}
+
+
+inline Foam::scalar Foam::pairPotentialList::rCutMax() const
+{
+ return rCutMax_;
+}
+
+
+inline Foam::scalar Foam::pairPotentialList::rCutMaxSqr() const
+{
+ return rCutMaxSqr_;
+}
+
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/newTetherPotential.C b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/newTetherPotential.C
new file mode 100644
index 0000000000000000000000000000000000000000..d9aaf566fca94cbf8ef45afce4d318c28d382cca
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/newTetherPotential.C
@@ -0,0 +1,75 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ tetherPotential
+
+\*---------------------------------------------------------------------------*/
+
+#include "tetherPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+autoPtr<tetherPotential> tetherPotential::New
+(
+ const word& name,
+ const dictionary& tetherPotentialProperties
+)
+{
+ word tetherPotentialTypeName(tetherPotentialProperties.lookup("tetherPotential"));
+
+ Info<< nl << "Selecting tether potential "
+ << tetherPotentialTypeName << " for "
+ << name << endl;
+
+ dictionaryConstructorTable::iterator cstrIter =
+ dictionaryConstructorTablePtr_->find(tetherPotentialTypeName);
+
+ if (cstrIter == dictionaryConstructorTablePtr_->end())
+ {
+ FatalErrorIn
+ (
+ "tetherPotential::New()"
+ ) << "Unknown tetherPotential type "
+ << tetherPotentialTypeName << endl << endl
+ << "Valid tetherPotentials are : " << endl
+ << dictionaryConstructorTablePtr_->toc()
+ << exit(FatalError);
+ }
+
+ return autoPtr<tetherPotential>
+ (cstrIter()(name, tetherPotentialProperties));
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.C b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.C
new file mode 100644
index 0000000000000000000000000000000000000000..3e829493a84803ccf633e5a1f151bcb8d8b04c63
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.C
@@ -0,0 +1,67 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "tetherPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(tetherPotential, 0);
+defineRunTimeSelectionTable(tetherPotential, dictionary);
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+Foam::tetherPotential::tetherPotential
+(
+ const word& name,
+ const dictionary& tetherPotentialProperties
+)
+:
+ name_(name),
+ tetherPotentialProperties_(tetherPotentialProperties)
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+
+bool Foam::tetherPotential::read(const dictionary& tetherPotentialProperties)
+{
+ tetherPotentialProperties_ = tetherPotentialProperties;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.H b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.H
new file mode 100644
index 0000000000000000000000000000000000000000..48d6d2201a85f86f5b21a3fd751f8c5605aa5fb6
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/basic/tetherPotential.H
@@ -0,0 +1,144 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::tetherPotential
+
+Description
+
+SourceFiles
+ tetherPotential.C
+ newTetherPotential.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef tetherPotential_H
+#define tetherPotential_H
+
+#include "IOdictionary.H"
+#include "typeInfo.H"
+#include "runTimeSelectionTables.H"
+#include "autoPtr.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+/*---------------------------------------------------------------------------*\
+ Class tetherPotential Declaration
+\*---------------------------------------------------------------------------*/
+
+class tetherPotential
+{
+
+protected:
+
+ // Protected data
+
+ word name_;
+ dictionary tetherPotentialProperties_;
+
+
+ // Private Member Functions
+
+ //- Disallow copy construct
+ tetherPotential(const tetherPotential&);
+
+ //- Disallow default bitwise assignment
+ void operator=(const tetherPotential&);
+
+
+public:
+
+ //- Runtime type information
+ TypeName("tetherPotential");
+
+
+ // Declare run-time constructor selection table
+
+ declareRunTimeSelectionTable
+ (
+ autoPtr,
+ tetherPotential,
+ dictionary,
+ (
+ const word& name,
+ const dictionary& tetherPotentialProperties
+ ),
+ (name, tetherPotentialProperties)
+ );
+
+
+ // Selectors
+
+ //- Return a reference to the selected viscosity model
+ static autoPtr<tetherPotential> New
+ (
+ const word& name,
+ const dictionary& tetherPotentialProperties
+ );
+
+
+ // Constructors
+
+ //- Construct from components
+ tetherPotential
+ (
+ const word& name,
+ const dictionary& tetherPotentialProperties
+ );
+
+
+ // Destructor
+
+ virtual ~tetherPotential()
+ {}
+
+
+ // Member Functions
+
+ virtual scalar energy (const scalar r) const = 0;
+
+ virtual scalar force (const scalar r) const = 0;
+
+ const dictionary& tetherPotentialProperties() const
+ {
+ return tetherPotentialProperties_;
+ }
+
+ //- Read tetherPotential dictionary
+ virtual bool read(const dictionary& tetherPotentialProperties) = 0;
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.C b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.C
new file mode 100644
index 0000000000000000000000000000000000000000..8c07d251d3cb1487a7ee010f19e373acc70e8231
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.C
@@ -0,0 +1,98 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "harmonicSpring.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace tetherPotentials
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(harmonicSpring, 0);
+
+addToRunTimeSelectionTable
+(
+ tetherPotential,
+ harmonicSpring,
+ dictionary
+);
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+harmonicSpring::harmonicSpring
+(
+ const word& name,
+ const dictionary& tetherPotentialProperties
+)
+:
+ tetherPotential(name, tetherPotentialProperties),
+ harmonicSpringCoeffs_
+ (
+ tetherPotentialProperties.subDict(typeName + "Coeffs")
+ ),
+ springConstant_(readScalar(harmonicSpringCoeffs_.lookup("springConstant")))
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+scalar harmonicSpring::energy(const scalar r) const
+{
+ return 0.5*springConstant_*r*r;
+}
+
+
+scalar harmonicSpring::force(const scalar r) const
+{
+ return -springConstant_*r;
+}
+
+
+bool harmonicSpring::read(const dictionary& tetherPotentialProperties)
+{
+ tetherPotential::read(tetherPotentialProperties);
+
+ harmonicSpringCoeffs_ =
+ tetherPotentialProperties.subDict(typeName + "Coeffs");
+
+ harmonicSpringCoeffs_.lookup("springConstant") >> springConstant_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace tetherPotentials
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.H b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.H
new file mode 100644
index 0000000000000000000000000000000000000000..d616e69fcbde45ab28b1bccfe0fefe12caffb0b3
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/harmonicSpring/harmonicSpring.H
@@ -0,0 +1,105 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::tetherPotentials::harmonicSpring
+
+Description
+
+
+SourceFiles
+ harmonicSpring.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef harmonicSpring_H
+#define harmonicSpring_H
+
+#include "tetherPotential.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace tetherPotentials
+{
+
+/*---------------------------------------------------------------------------*\
+ Class harmonicSpring Declaration
+\*---------------------------------------------------------------------------*/
+
+class harmonicSpring
+:
+ public tetherPotential
+{
+ // Private data
+
+ dictionary harmonicSpringCoeffs_;
+
+ scalar springConstant_;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("harmonicSpring");
+
+
+ // Constructors
+
+ //- Construct from components
+ harmonicSpring
+ (
+ const word& name,
+ const dictionary& tetherPotentialProperties
+ );
+
+
+ // Destructor
+
+ ~harmonicSpring()
+ {}
+
+
+ // Member Functions
+
+ scalar energy(const scalar r) const;
+
+ scalar force(const scalar r) const;
+
+ //- Read transportProperties dictionary
+ bool read(const dictionary& tetherPotentialProperties);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace tetherPotentials
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.C b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.C
new file mode 100644
index 0000000000000000000000000000000000000000..7baa584b30da4941d574fd282876fdb22d8340e3
--- /dev/null
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.C
@@ -0,0 +1,121 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "restrainedHarmonicSpring.H"
+#include "addToRunTimeSelectionTable.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+namespace tetherPotentials
+{
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+defineTypeNameAndDebug(restrainedHarmonicSpring, 0);
+
+addToRunTimeSelectionTable
+(
+ tetherPotential,
+ restrainedHarmonicSpring,
+ dictionary
+);
+
+// * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+restrainedHarmonicSpring::restrainedHarmonicSpring
+(
+ const word& name,
+ const dictionary& tetherPotentialProperties
+)
+:
+ tetherPotential(name, tetherPotentialProperties),
+ restrainedHarmonicSpringCoeffs_
+ (
+ tetherPotentialProperties.subDict(typeName + "Coeffs")
+ ),
+ springConstant_
+ (
+ readScalar(restrainedHarmonicSpringCoeffs_.lookup("springConstant"))
+ ),
+ rR_
+ (
+ readScalar(restrainedHarmonicSpringCoeffs_.lookup("rR"))
+ )
+{}
+
+// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
+
+scalar restrainedHarmonicSpring::energy(const scalar r) const
+{
+ if (r < rR_)
+ {
+ return 0.5 * springConstant_ * r * r;
+ }
+ else
+ {
+ return 0.5 * springConstant_ * rR_ * rR_
+ + springConstant_ * rR_ * (r - rR_);
+ }
+}
+
+scalar restrainedHarmonicSpring::force(const scalar r) const
+{
+ if (r < rR_)
+ {
+ return -springConstant_ * r;
+ }
+ else
+ {
+ return -springConstant_ * rR_;
+ }
+
+}
+
+bool restrainedHarmonicSpring::read(const dictionary& tetherPotentialProperties)
+{
+ tetherPotential::read(tetherPotentialProperties);
+
+ restrainedHarmonicSpringCoeffs_ =
+ tetherPotentialProperties.subDict(typeName + "Coeffs");
+
+ restrainedHarmonicSpringCoeffs_.lookup("springConstant") >> springConstant_;
+ restrainedHarmonicSpringCoeffs_.lookup("rR") >> rR_;
+
+ return true;
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace tetherPotentials
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.H b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.H
old mode 100755
new mode 100644
similarity index 57%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.H
rename to src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.H
index afa9a35e69d1ba4974a1688bdfc9c17036248765..46441d131c81e5d1dc6fb9a370a8aded082288d6
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotential.H
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/derived/restrainedHarmonicSpring/restrainedHarmonicSpring.H
@@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
+ \\ / A nd | Copyright (C) 1991-2007 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@@ -23,103 +23,85 @@ License
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
Class
- Foam::tetherPotential
+ Foam::tetherPotentials::restrainedHarmonicSpring
Description
+
SourceFiles
- tetherPotentialI.H
- tetherPotential.C
+ restrainedHarmonicSpring.C
\*---------------------------------------------------------------------------*/
-#ifndef tetherPotential_H
-#define tetherPotential_H
+#ifndef restrainedHarmonicSpring_H
+#define restrainedHarmonicSpring_H
-#include "vector.H"
+#include "tetherPotential.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
namespace Foam
{
+namespace tetherPotentials
+{
/*---------------------------------------------------------------------------*\
- Class tetherPotential Declaration
+ Class restrainedHarmonicSpring Declaration
\*---------------------------------------------------------------------------*/
-class tetherPotential
+class restrainedHarmonicSpring
+:
+ public tetherPotential
{
// Private data
- // At the moment this is hard coded to be a "harmonicSpring"
- // potential. In future use templated classes virtual functions,
- // function pointers and all kinds of good stuff to make this a
- // generic tether force,
-
- word tetherPotentialName_;
-
- word tetherPotentialType_;
+ dictionary restrainedHarmonicSpringCoeffs_;
scalar springConstant_;
+ scalar rR_;
+
public:
- // Constructors
+ //- Runtime type information
+ TypeName("restrainedHarmonicSpring");
+
- //- Construct null
- tetherPotential();
+ // Constructors
//- Construct from components
- tetherPotential
+ restrainedHarmonicSpring
(
- const word& tetherPotentialName,
- const word& tetherPotentialType,
- const scalar springConstant_
+ const word& name,
+ const dictionary& tetherPotentialProperties
);
// Destructor
- virtual ~tetherPotential();
+ ~restrainedHarmonicSpring()
+ {}
// Member Functions
- // Access
-
- inline const word& tetherPotentialName() const;
-
- inline const word& tetherPotentialType() const;
+ scalar energy(const scalar r) const;
- inline scalar springConstant() const;
+ scalar force(const scalar r) const;
- scalar force(const scalar rITMag) const;
-
- scalar energy(const scalar rITMag) const;
-
-
- // Write
-
- virtual void write(Ostream&) const;
-
-
- // IOstream Operators
-
- friend Ostream& operator<<(Ostream&, const tetherPotential&);
+ //- Read transportProperties dictionary
+ bool read(const dictionary& tetherPotentialProperties);
};
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+} // End namespace tetherPotentials
} // End namespace Foam
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-#include "tetherPotentialI.H"
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
#endif
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.C b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.C
old mode 100755
new mode 100644
similarity index 50%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.C
rename to src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.C
index ac32daf60fa662f827d64e189f56469e721a8c49..2bec6475646756a1bdb0aa2d6dea44bce5e8e9d0
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.C
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.C
@@ -26,29 +26,57 @@ License
#include "tetherPotentialList.H"
-namespace Foam
-{
-
// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
-label tetherPotentialList::tetherPotentialIndex(const label a)
+void Foam::tetherPotentialList::readTetherPotentialDict
+(
+ const dictionary& tetherPotentialDict,
+ const List<word>& idList,
+ const List<label>& tetherIds
+)
{
- label index(findIndex(tetherIds_,a));
-
- if (index == -1)
+ if (!tetherIds.size())
{
- FatalErrorIn
- (
- "Foam::tetherPotentialList::tetherPotentialIndex(const label a)"
- )
- << "Attempting to access a tetherPotential with an unknown id"
- << abort(FatalError);
-
- return 0;
+ Info<< nl << "No tethered molecules found." << endl;
+
+ idMap_.setSize(0);
}
else
{
- return index;
+ Info<< nl << "Building tether potentials." << endl;
+
+ idMap_ = List<label>(idList.size(), -1);
+
+ label tetherMapIndex = 0;
+
+ forAll(tetherIds, t)
+ {
+ const label tetherId = tetherIds[t];
+
+ word tetherPotentialName = idList[tetherId];
+
+ if (!tetherPotentialDict.found(tetherPotentialName))
+ {
+ FatalErrorIn("tetherPotentialList::readTetherPotentialDict")
+ << nl << "tether potential specification subDict "
+ << tetherPotentialName << " not found"
+ << abort(FatalError);
+ }
+
+ this->set
+ (
+ tetherMapIndex,
+ tetherPotential::New
+ (
+ tetherPotentialName,
+ tetherPotentialDict.subDict(tetherPotentialName)
+ )
+ );
+
+ idMap_[tetherId] = tetherMapIndex;
+
+ tetherMapIndex++;
+ }
}
}
@@ -57,52 +85,62 @@ label tetherPotentialList::tetherPotentialIndex(const label a)
Foam::tetherPotentialList::tetherPotentialList()
:
- List<tetherPotential> ()
+ PtrList<tetherPotential>(),
+ idMap_()
{}
Foam::tetherPotentialList::tetherPotentialList
(
- const List<label> tetherIds
+ const dictionary& idListDict,
+ const dictionary& tetherPotentialDict,
+ const List<label>& tetherIds
)
:
- List<tetherPotential> (tetherIds.size()),
- tetherIds_(tetherIds_)
-{}
+ PtrList<tetherPotential>(),
+ idMap_()
+{
+ buildPotentials(idListDict, tetherPotentialDict, tetherIds);
+}
// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
-tetherPotentialList::~tetherPotentialList()
+Foam::tetherPotentialList::~tetherPotentialList()
{}
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-void tetherPotentialList::setSizeAndTetherIds (const List<label>& tetherIds)
+void Foam::tetherPotentialList::buildPotentials
+(
+ const dictionary& idListDict,
+ const dictionary& tetherPotentialDict,
+ const List<label>& tetherIds
+)
{
- tetherIds_ = tetherIds;
setSize(tetherIds.size());
-}
+ const List<word>& idList = List<word>(idListDict.lookup("idList"));
-void tetherPotentialList::addPotential
-(
- const label a,
- const tetherPotential& pot
-)
-{
- (*this)[tetherPotentialIndex (a)] = pot;
+ readTetherPotentialDict(tetherPotentialDict, idList, tetherIds);
}
-tetherPotential& tetherPotentialList::tetherPotentialFunction (const label a)
+const Foam::tetherPotential& Foam::tetherPotentialList::tetherPotentialFunction
+(
+ const label a
+) const
{
return (*this)[tetherPotentialIndex (a)];
}
-scalar tetherPotentialList::force (const label a, const scalar rITMag)
+Foam::scalar Foam::tetherPotentialList::force
+(
+ const label a,
+ const scalar rITMag
+) const
{
scalar f = (*this)[tetherPotentialIndex (a)].force(rITMag);
@@ -110,37 +148,17 @@ scalar tetherPotentialList::force (const label a, const scalar rITMag)
}
-scalar tetherPotentialList::energy (const label a, const scalar rITMag)
+Foam::scalar Foam::tetherPotentialList::energy
+(
+ const label a,
+ const scalar rITMag
+) const
{
scalar e = (*this)[tetherPotentialIndex (a)].energy(rITMag);
return e;
}
-
-// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
-
-void tetherPotentialList::operator=(const tetherPotentialList& rhs)
-{
- // Check for assignment to self
- if (this == &rhs)
- {
- FatalErrorIn
- (
- "Foam::tetherPotentialList::operator="
- "(const Foam::tetherPotentialList&)"
- ) << "Attempted assignment to self"
- << abort(FatalError);
- }
-
- List<tetherPotential>::operator=(rhs);
-
- tetherIds_ = rhs.tetherIds();
-}
-
-
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-} // End namespace Foam
-
// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.H b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.H
old mode 100755
new mode 100644
similarity index 65%
rename from src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.H
rename to src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.H
index ebd24e57f00f6a916cfc8d8b33dd3caa31989e41..f8e031d9aabda7e411e9350ac0f17da8d60c042a
--- a/src/lagrangian/molecule/potentials/tetherPotential/tetherPotentialList.H
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialList.H
@@ -28,7 +28,6 @@ Class
Description
SourceFiles
- tetherPotentialListI.H
tetherPotentialList.C
\*---------------------------------------------------------------------------*/
@@ -36,7 +35,8 @@ SourceFiles
#ifndef tetherPotentialList_H
#define tetherPotentialList_H
-#include "ListOps.H"
+#include "PtrList.H"
+#include "word.H"
#include "tetherPotential.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -45,21 +45,33 @@ namespace Foam
{
/*---------------------------------------------------------------------------*\
- Class tetherPotentialList Declaration
+ Class tetherPotentialList Declaration
\*---------------------------------------------------------------------------*/
class tetherPotentialList
:
- public List<tetherPotential>
+ public PtrList<tetherPotential>
{
// Private data
- List<label> tetherIds_;
-
+ List<label> idMap_;
// Private Member Functions
- label tetherPotentialIndex(const label a);
+ inline label tetherPotentialIndex
+ (
+ const label a
+ ) const;
+
+ void readTetherPotentialDict
+ (
+ const dictionary& tetherPotentialDict,
+ const List<word>& idList,
+ const List<label>& tetherIds
+ );
+
+ //- Disallow default bitwise assignment
+ void operator=(const tetherPotentialList&);
//- Disallow default bitwise copy construct
tetherPotentialList(const tetherPotentialList&);
@@ -69,44 +81,49 @@ public:
// Constructors
- //- Construct null
tetherPotentialList();
- //- Construct from list of tetherIDs
- tetherPotentialList(const List<label> tetherIds);
-
+ //- Construct from idList and potental dictionaries
+ tetherPotentialList
+ (
+ const dictionary& idListDict,
+ const dictionary& tetherPotentialDict,
+ const List<label>& tetherIds
+ );
// Destructor
~tetherPotentialList();
-
// Member Functions
- // Access
+ void buildPotentials
+ (
+ const dictionary& idListDict,
+ const dictionary& tetherPotentialDict,
+ const List<label>& tetherIds
+ );
- inline const List<label>& tetherIds() const;
+ // Access
- inline label nTetherPotentials() const;
+ inline const List<word>& idMap() const;
- void setSizeAndTetherIds (const List<label>&);
+ const tetherPotential& tetherPotentialFunction
+ (
+ const label a
+ ) const;
- void addPotential
+ scalar force
(
const label a,
- const tetherPotential& pot
- );
+ const scalar rIJMag
+ ) const;
- tetherPotential& tetherPotentialFunction (const label a);
-
- scalar force (const label a, const scalar rITMag);
-
- scalar energy (const label a, const scalar rITMag);
-
-
- // Member Operators
-
- void operator=(const tetherPotentialList&);
+ scalar energy
+ (
+ const label a,
+ const scalar rIJMag
+ ) const;
};
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialListI.H b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialListI.H
old mode 100755
new mode 100644
similarity index 77%
rename from src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialListI.H
rename to src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialListI.H
index d58fa545df485ccc2984f7aa03fa586155a02372..7b461b652e824c9765e9f6d5bf5442315a190c73
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialListI.H
+++ b/src/lagrangian/molecularDynamics/potential/tetherPotential/tetherPotentialList/tetherPotentialListI.H
@@ -26,33 +26,28 @@ License
// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
-inline Foam::label Foam::pairPotentialList::pairPotentialIndex
+inline Foam::label Foam::tetherPotentialList::tetherPotentialIndex
(
- const label a,
- const label b
+ const label a
) const
{
- label index;
+ label index = idMap_[a];
- if (a < b)
+ if (index == -1 || a >= idMap_.size())
{
- index = a*(2*nIds_ - a - 1)/2 + b;
+ FatalErrorIn
+ (
+ "Foam::tetherPotentialList::tetherPotentialIndex(const label a)"
+ )
+ << "Attempting to access an undefined tetherPotential."
+ << abort(FatalError);
+
+ return -1;
}
-
else
{
- index = b*(2*nIds_ - b - 1)/2 + a;
+ return index;
}
-
- return index;
-}
-
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-inline Foam::label Foam::pairPotentialList::nIds() const
-{
- return nIds_;
}
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellsFoundInRange.H b/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellsFoundInRange.H
deleted file mode 100755
index 16c58efea3af289a1d8b518ece6b14225cdf8683..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudBuildCellsFoundInRange.H
+++ /dev/null
@@ -1,52 +0,0 @@
-forAll (pointsOnThisSegment, pS)
-{
- const point& ptP = mesh_.points()[pointsOnThisSegment[pS]];
-
- // Assessing real cells in range is only required on the 1st iteration
- // because they do not change from iteration to iteration.
-
- if (iterationNo == 0)
- {
- forAll (mesh_.points(), pointIIndex)
- {
-
- // Compare separation of ptP to all other points in the mesh,
- // add unique reference to cell with any point within rCutMax_
- // to realCellsFoundInRange.
-
- const point& ptI(mesh_.points()[pointIIndex]);
-
- if (magSqr(ptP - ptI) <= rCutMaxSqr)
- {
- const labelList& ptICells(mesh_.pointCells()[pointIIndex]);
-
- forAll(ptICells, pIC)
- {
- const label cellI(ptICells[pIC]);
-
- if(findIndex(realCellsFoundInRange, cellI) == -1)
- {
- realCellsFoundInRange.append(cellI);
- }
- }
- }
- }
- }
-
- forAll(referredInteractionList, rIL)
- {
- const vectorList& refCellPoints =
- referredInteractionList[rIL].vertexPositions();
-
- forAll(refCellPoints, rCP)
- {
- if (magSqr(ptP - refCellPoints[rCP]) <= rCutMaxSqr)
- {
- if(findIndex(referredCellsFoundInRange, rIL) == -1)
- {
- referredCellsFoundInRange.append(rIL);
- }
- }
- }
- }
-}
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadIdList.H b/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadIdList.H
deleted file mode 100755
index 8ddc55ed45dcbfe4e545976f849d44bf0d81dcd0..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadIdList.H
+++ /dev/null
@@ -1,14 +0,0 @@
-IOdictionary idListDict
-(
- IOobject
- (
- "idList",
- mesh_.time().constant(),
- mesh_,
- IOobject::MUST_READ,
- IOobject::NO_WRITE
- )
-);
-
-idList_ = List<word>(idListDict.lookup("idList"));
-
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDParameters.H b/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDParameters.H
deleted file mode 100755
index f6d090bfb8c382da5d1b2d75da03e3bda06e1c53..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDParameters.H
+++ /dev/null
@@ -1,6 +0,0 @@
-
-# include "moleculeCloudReadMDSolution.H"
-
-# include "moleculeCloudReadIdList.H"
-
-# include "moleculeCloudReadPotentials.H"
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDSolution.H b/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDSolution.H
deleted file mode 100755
index 07c6b30ff04bf4cac42342ad3e882a5c66499c15..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadMDSolution.H
+++ /dev/null
@@ -1,27 +0,0 @@
-Info<< nl << "Reading MD solution parameters:" << endl;
-
-IOdictionary mdSolution
-(
- IOobject
- (
- "mdSolution",
- mesh_.time().system(),
- mesh_,
- IOobject::MUST_READ,
- IOobject::NO_WRITE
- )
-);
-
-integrationMethod_ = integrationMethodNames_.read
-(
- mdSolution.lookup("integrationMethod")
-);
-Info<< "integrationMethod =\t\t\t"
- << integrationMethodNames_[integrationMethod_] << endl;
-
-potentialEnergyLimit_ = readScalar(mdSolution.lookup("potentialEnergyLimit"));
-Info<< "potentialEnergyLimit =\t\t\t" << potentialEnergyLimit_ << endl;
-
-guardRadius_ = readScalar(mdSolution.lookup("guardRadius"));
-Info<< "guardRadius =\t\t\t\t" << guardRadius_ << endl;
-
diff --git a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadPotentials.H b/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadPotentials.H
deleted file mode 100755
index b1bdb2045cce399db459b4b3eab29ede64bebacb..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/moleculeCloud/moleculeCloudReadMDParameters/moleculeCloudReadPotentials.H
+++ /dev/null
@@ -1,327 +0,0 @@
-IOdictionary potentialDict
-(
- IOobject
- (
- "potentialDict",
- mesh_.time().system(),
- mesh_,
- IOobject::MUST_READ,
- IOobject::NO_WRITE
- )
-);
-
-// ****************************************************************************
-// Pair potentials
-
-Info << nl << "Creating pair potentials:" << nl << endl;
-
-if (!potentialDict.found("pair"))
-{
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "pair potential specification subDict not found"
- << abort(FatalError);
-}
-
-const dictionary& pairDict = potentialDict.subDict("pair");
-
-pairPotentials_.setSizeAndNIds(nIds());
-
-label a;
-
-label b;
-
-rCutMax_ = 0.0;
-
-for
-(
- a = 0;
- a < idList_.size();
- ++a
-)
-{
- word idA = idList_[a];
-
- for
- (
- b = a;
- b < idList_.size();
- ++b
- )
- {
- word idB = idList_[b];
-
- word pairPotentialName;
-
- if (a==b)
- {
-
-
- if(pairDict.found(idA+"-"+idB))
- {
- pairPotentialName = idA+"-"+idB;
- }
-
- else
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "Pair pairPotential specification subDict "
- << idA+"-"+idB << " not found"
- << abort(FatalError);
- }
- }
-
- else
- {
- if(pairDict.found(idA+"-"+idB))
- {
- pairPotentialName = idA+"-"+idB;
- }
-
- else if(pairDict.found(idB+"-"+idA))
- {
- pairPotentialName = idB+"-"+idA;
- }
-
- else
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "Pair pairPotential specification subDict "
- << idA+"-"+idB << " or " << idB+"-"+idA << " not found"
- << abort(FatalError);
- }
-
- if
- (
- pairDict.found(idA+"-"+idB)
- && pairDict.found(idB+"-"+idA)
- )
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "Pair pairPotential specification subDict "
- << idA+"-"+idB << " and "
- << idB+"-"+idA << " found - multiple definition"
- << abort(FatalError);
- }
- }
-
- word pairPotentialType
- (
- pairDict.subDict(pairPotentialName).lookup("potentialType")
- );
-
- if
- (
- pairPotentialType == "maitlandSmithTabulated"
- )
- {
- scalar rCut = readScalar
- (
- pairDict.subDict(pairPotentialName).lookup("rCut")
- );
-
- if(rCut > rCutMax_)
- {
- rCutMax_ = rCut;
- }
-
- pairPotentials_.addPotential
- (
- a,
- b,
- pairPotential
- (
- pairDict.subDict(pairPotentialName)
- )
- );
- }
- else
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "pairPotentialType "<< pairPotentialType << " unknown"
- << abort(FatalError);
- }
-
- Info << pairPotentialName << ": "
- << pairPotentials_.pairPotentialFunction(a,b) << endl;
- }
-}
-
-rCutMax_ += guardRadius_;
-
-rCutMaxSqr_ = rCutMax_ * rCutMax_;
-
-Info << nl << "rCutMax + guardRadius = " << rCutMax_ << endl;
-
-if (potentialDict.found("removalOrder"))
-{
- List<word> remOrd = potentialDict.lookup("removalOrder");
-
- removalOrder_.setSize(remOrd.size());
-
- forAll(removalOrder_, rO)
- {
- removalOrder_[rO] = findIndex(idList_, remOrd[rO]);
- }
-}
-
-// ****************************************************************************
-// Tether potentials
-
-iterator mol(this->begin());
-
-DynamicList<label> tetherIds;
-
-for
-(
- mol = this->begin();
- mol != this->end();
- ++mol
-)
-{
- if (mol().tethered())
- {
- if (findIndex(tetherIds, mol().id()) == -1)
- {
- tetherIds.append
- (
- mol().id()
- );
- }
- }
-}
-
-if (Pstream::parRun())
-{
- List< labelList > allTetherIds(Pstream::nProcs());
-
- allTetherIds[Pstream::myProcNo()] = tetherIds;
-
- Pstream::gatherList(allTetherIds);
-
- if (Pstream::master())
- {
- DynamicList<label> globalTetherIds;
-
- forAll(allTetherIds, procN)
- {
- const labelList& procNTetherIds = allTetherIds[procN];
-
- forAll(procNTetherIds, id)
- {
- if (findIndex(globalTetherIds, procNTetherIds[id]) == -1)
- {
- globalTetherIds.append
- (
- procNTetherIds[id]
- );
- }
- }
- }
-
- globalTetherIds.shrink();
-
- tetherIds = globalTetherIds;
- }
-
- Pstream::scatter(tetherIds);
-}
-
-tetherIds.shrink();
-
-if (tetherIds.size())
-{
- Info << nl << "Creating tether potentials:" << endl;
-
- if (!potentialDict.found("tether"))
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "tether potential specification subDict not found"
- << abort(FatalError);
- }
-
- const dictionary& tetherDict = potentialDict.subDict("tether");
-
- tetherPotentials_.setSizeAndTetherIds(tetherIds);
-
- forAll (tetherIds, tid)
- {
- word tetherPotentialName = idList_[tetherIds[tid]];
-
- if (!tetherDict.found(tetherPotentialName))
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "tether potential specification subDict "
- << tetherPotentialName << " not found"
- << abort(FatalError);
- }
-
- Info << nl << tetherPotentialName << endl;
-
- word tetherPotentialType =
- tetherDict.subDict(tetherPotentialName).lookup("potentialType");
-
- if
- (
- tetherPotentialType == "harmonicSpring"
- )
- {
-
- Info << "\tpotentialType = " << tetherPotentialType << endl;
-
- scalar springConstant
- (
- readScalar
- (
- tetherDict.subDict(tetherPotentialName).lookup
- (
- "springConstant"
- )
- )
- );
-
- Info << "\tspringConstant = " << springConstant << endl;
-
- tetherPotentials_.addPotential
- (
- tetherIds[tid],
- tetherPotential
- (
- tetherPotentialName,
- tetherPotentialType,
- springConstant
- )
- );
- }
-
- else
- {
- FatalErrorIn("moleculeCloudReadPotentials.H") << nl
- << "tetherPotentialType "
- << tetherPotentialType << " unknown"
- << abort(FatalError);
- }
- }
-}
-
-// ****************************************************************************
-// External Forces
-
-gravity_ = vector::zero;
-
-if (potentialDict.found("external"))
-{
-
- Info << nl << "Reading external forces:" << endl;
-
- const dictionary& externalDict = potentialDict.subDict("external");
-
- // ************************************************************************
- // gravity
-
- if (externalDict.found("gravity"))
- {
- gravity_ = externalDict.lookup("gravity");
- }
-}
-
-Info << nl << tab << "gravity = " << gravity_ << endl;
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.C b/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.C
deleted file mode 100755
index f7c96414e4282553fe26bfe9dfd39318035ddcde..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotential.C
+++ /dev/null
@@ -1,308 +0,0 @@
-/*---------------------------------------------------------------------------*\
- ========= |
- \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
- \\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
- \\/ M anipulation |
--------------------------------------------------------------------------------
-License
- This file is part of OpenFOAM.
-
- OpenFOAM is free software; you can redistribute it and/or modify it
- under the terms of the GNU General Public License as published by the
- Free Software Foundation; either version 2 of the License, or (at your
- option) any later version.
-
- OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
- ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
- FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
- for more details.
-
- You should have received a copy of the GNU General Public License
- along with OpenFOAM; if not, write to the Free Software Foundation,
- Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-
-\*----------------------------------------------------------------------------*/
-
-#include "pairPotential.H"
-
-// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
-
-void Foam::pairPotential::setLookupTables()
-{
- label N = label((rCut_ - rMin_)/dr_) + 1;
-
- forceLookup_.setSize(N);
-
- energyLookup_.setSize(N);
-
- forAll(forceLookup_, k)
- {
- forceLookup_[k] = force(k*dr_ + rMin_);
-
- energyLookup_[k] = energy(k*dr_ + rMin_);
- }
-
- forceLookup_[N-1] = 0.0;
- energyLookup_[N-1] = 0.0;
-}
-
-
-void Foam::pairPotential::setConstants()
-{
- scalar nr = n(rCut_);
-
- u_at_rCut_ =
- epsilon_
- *(
- (6.0/(nr - 6.0))*Foam::pow( (rCut_/rm_), -nr)
- - (nr/(nr - 6.0))*Foam::pow( (rCut_/rm_), -6)
- );
-
- du_by_dr_at_rCut_ =
- -6.0 * epsilon_ * gamma_
- *(
- Foam::pow( (rCut_/rm_),-nr)
- *(
- (rCut_/rm_)
- *(1.0 / (nr - 6.0) + log(rCut_ / rm_) + 1.0)
- + (m_/gamma_)
- - 1.0
- )
- - Foam::pow((rCut_/rm_),-6.0)
- *(rCut_ / ( (nr - 6.0) * rm_) + (nr/gamma_))
- )
- /(rCut_*(nr - 6.0));
-}
-
-
-// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-
-Foam::pairPotential::pairPotential()
-{}
-
-
-Foam::pairPotential::pairPotential(const dictionary& pPDict)
-:
- forceLookup_(),
- energyLookup_(),
- m_(),
- gamma_(),
- rm_(),
- epsilon_(),
- rCut_(),
- rCutSqr_(),
- u_at_rCut_(),
- du_by_dr_at_rCut_(),
- rMin_(),
- dr_()
-{
-
- m_ = readScalar(pPDict.lookup("m"));
-
- gamma_ = readScalar(pPDict.lookup("gamma"));
-
- rm_ = readScalar(pPDict.lookup("rm"));
-
- epsilon_ = readScalar(pPDict.lookup("epsilon"));
-
- rCut_ = readScalar(pPDict.lookup("rCut"));
-
- rCutSqr_ = rCut_ * rCut_;
-
- rMin_ = readScalar(pPDict.lookup("rMin"));
-
- dr_ = readScalar(pPDict.lookup("dr"));
-
- setConstants();
-
- setLookupTables();
-}
-
-
-Foam::pairPotential::pairPotential
-(
- const scalar m,
- const scalar gamma,
- const scalar rm,
- const scalar epsilon,
- const scalar rCut,
- const scalar rMin,
- const scalar dr
-)
-:
- forceLookup_(),
- energyLookup_(),
- m_(m),
- gamma_(gamma),
- rm_(rm),
- epsilon_(epsilon),
- rCut_(rCut),
- rCutSqr_(rCut*rCut),
- u_at_rCut_(),
- du_by_dr_at_rCut_(),
- rMin_(rMin),
- dr_(dr)
-{
- setConstants();
-
- setLookupTables();
-}
-
-
-// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
-
-Foam::pairPotential::~pairPotential()
-{}
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-void Foam::pairPotential::write(Ostream& os) const
-{
- os<< "Shifted force Maitland Smith pair potential."
- << nl << tab << "m = " << m_
- << nl << tab << "gamma = " << gamma_
- << nl << tab << "rm = " << rm_
- << nl << tab << "epsilon = " << epsilon_
- << nl << tab << "rCut = " << rCut_
- << nl << tab << "rMin = " << rMin_
- << nl << tab << "dr = " << dr_
- << endl;
-}
-
-
-Foam::scalar Foam::pairPotential::n(const scalar rIJMag) const
-{
- return (m_ + gamma_*(rIJMag/rm_ - 1.0));
-}
-
-
-Foam::scalar Foam::pairPotential::force(const scalar rIJMag) const
-{
- scalar nr(n(rIJMag));
-
- scalar r = rIJMag/rm_;
-
- scalar rN = Foam::pow(r,-nr);
-
- scalar f =
- - epsilon_
- *(
- - 6.0/(nr - 6.0)/(nr - 6.0)*(gamma_/rm_)*rN
- + 6.0/(nr - 6.0)*rN
- *((gamma_ - m_)/rIJMag - (gamma_/rm_)*(log(r) + 1.0))
- + 6.0/(nr - 6.0)
- *(1.0/(nr - 6.0)*(gamma_/rm_) + nr/rIJMag)*Foam::pow(r, -6)
- )
- + du_by_dr_at_rCut_;
-
- return f;
-}
-
-
-Foam::scalar Foam::pairPotential::forceLookup(const scalar rIJMag) const
-{
- scalar k_rIJ = (rIJMag - rMin_)/dr_;
-
- label k(k_rIJ);
-
- if (k < 0)
- {
- FatalErrorIn("pairPotential.C") << nl
- << "rIJMag less than rMin" << nl
- << abort(FatalError);
- }
-
- scalar f =
- (k_rIJ - k)*forceLookup_[k+1]
- + (k + 1 - k_rIJ)*forceLookup_[k];
-
- return f;
-}
-
-
-Foam::List< Foam::Pair< Foam::scalar > >
-Foam::pairPotential::forceTable() const
-{
- List< Pair<scalar> > forceTab(forceLookup_.size());
-
- forAll(forceLookup_,k)
- {
- forceTab[k].first() = rMin_ + k*dr_;
-
- forceTab[k].second() = forceLookup_[k];
- }
-
- return forceTab;
-}
-
-
-Foam::scalar Foam::pairPotential::energy(const scalar rIJMag) const
-{
- scalar nr = n(rIJMag);
-
- scalar e =
- epsilon_
- *(
- (6.0 / (nr - 6.0))*Foam::pow( rIJMag/rm_, -nr)
- - (nr / (nr - 6.0))*Foam::pow( rIJMag/rm_, -6)
- )
- - u_at_rCut_
- - (rIJMag - rCut_)
- *du_by_dr_at_rCut_;
-
- return e;
-}
-
-
-Foam::scalar Foam::pairPotential::energyLookup(const scalar rIJMag) const
-{
- scalar k_rIJ = (rIJMag - rMin_)/dr_;
-
- label k(k_rIJ);
-
- if (k < 0)
- {
- FatalErrorIn("pairPotential.C") << nl
- << "rIJMag less than rMin" << nl
- << abort(FatalError);
- }
-
- scalar e =
- (k_rIJ - k)*energyLookup_[k+1]
- + (k + 1 - k_rIJ)*energyLookup_[k];
-
- return e;
-}
-
-
-Foam::List< Foam::Pair< Foam::scalar > >
- Foam::pairPotential::energyTable() const
-{
- List< Pair<scalar> > energyTab(energyLookup_.size());
-
- forAll(energyLookup_,k)
- {
- energyTab[k].first() = rMin_ + k*dr_;
-
- energyTab[k].second() = energyLookup_[k];
- }
-
- return energyTab;
-}
-
-
-// * * * * * * * * * * * * * * * Friend Functions * * * * * * * * * * * * * //
-
-Foam::Ostream& Foam::operator<<(Ostream& os, const pairPotential& pot)
-{
- pot.write(os);
- os.check
- (
- "Foam::Ostream& Foam::pperator<<(Ostream& f, const pairPotential& pot"
- );
- return os;
-}
-
-
-// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.C b/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.C
deleted file mode 100755
index b38687dfc00d963e2e9ed1392a196e20934bb03e..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/potentials/pairPotential/basic/pairPotentialList.C
+++ /dev/null
@@ -1,180 +0,0 @@
-/*---------------------------------------------------------------------------*\
- ========= |
- \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
- \\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
- \\/ M anipulation |
--------------------------------------------------------------------------------
-License
- This file is part of OpenFOAM.
-
- OpenFOAM is free software; you can redistribute it and/or modify it
- under the terms of the GNU General Public License as published by the
- Free Software Foundation; either version 2 of the License, or (at your
- option) any later version.
-
- OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
- ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
- FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
- for more details.
-
- You should have received a copy of the GNU General Public License
- along with OpenFOAM; if not, write to the Free Software Foundation,
- Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-
-\*----------------------------------------------------------------------------*/
-
-#include "pairPotentialList.H"
-
-namespace Foam
-{
-
-// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-
-Foam::pairPotentialList::pairPotentialList()
-:
- List<pairPotential> ()
-{}
-
-
-Foam::pairPotentialList::pairPotentialList
-(
- const label nIds
-)
-:
- List<pairPotential> ((nIds * (nIds + 1))/2),
- nIds_(nIds)
-{}
-
-
-Foam::pairPotentialList::pairPotentialList
-(
- const List<pairPotential>& pairPotentials,
- const label nIds
-)
-:
- List<pairPotential> (pairPotentials),
- nIds_(nIds)
-{}
-
-
-// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
-
-pairPotentialList::~pairPotentialList()
-{}
-
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-void pairPotentialList::setSizeAndNIds (const label nIds)
-{
- nIds_ = nIds;
- setSize((nIds * (nIds + 1))/2);
-}
-
-
-void pairPotentialList::addPotential
-(
- const label a,
- const label b,
- const pairPotential& pot
-)
-{
- if (pairPotentialIndex (a,b) > size()-1)
- {
- FatalErrorIn
- (
- "Foam::pairPotentialList::addPotential "
- "(const label a, const label b, const pairPotential& pot)"
- )<< "Attempting to add a pairPotential with too high an index"
- << nl
- << "Check if the pairPotentialList has been constructed "
- << "with the number of ids to expect"
- << nl << abort(FatalError);
- }
- else
- {
- (*this)[pairPotentialIndex (a,b)] = pot;
- }
-}
-
-
-const pairPotential& pairPotentialList::pairPotentialFunction
-(
- const label a,
- const label b
-) const
-{
- return (*this)[pairPotentialIndex (a,b)];
-}
-
-
-bool pairPotentialList::rCutSqr
-(
- const label a,
- const label b,
- const scalar rIJMagSqr
-) const
-{
- if(rIJMagSqr <= rCutSqr (a,b))
- {
- return true;
- }
- else
- {
- return false;
- }
-}
-
-
-scalar pairPotentialList::rCutSqr
-(
- const label a,
- const label b
-) const
-{
- return (*this)[pairPotentialIndex (a,b)].rCutSqr();
-}
-
-
-scalar pairPotentialList::rCut
-(
- const label a,
- const label b
-) const
-{
- return (*this)[pairPotentialIndex (a,b)].rCut();
-}
-
-
-scalar pairPotentialList::force
-(
- const label a,
- const label b,
- const scalar rIJMag
-) const
-{
- scalar f = (*this)[pairPotentialIndex (a,b)].forceLookup(rIJMag);
-
- return f;
-}
-
-
-scalar pairPotentialList::energy
-(
- const label a,
- const label b,
- const scalar rIJMag
-) const
-{
- scalar e = (*this)[pairPotentialIndex (a,b)].energyLookup(rIJMag);
-
- return e;
-}
-
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-} // End namespace Foam
-
-// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.C b/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.C
deleted file mode 100755
index 1eab1aa40a1fb753f089f7257de7f4f3387bcac5..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.C
+++ /dev/null
@@ -1,132 +0,0 @@
-/*---------------------------------------------------------------------------*\
- ========= |
- \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
- \\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
- \\/ M anipulation |
--------------------------------------------------------------------------------
-License
- This file is part of OpenFOAM.
-
- OpenFOAM is free software; you can redistribute it and/or modify it
- under the terms of the GNU General Public License as published by the
- Free Software Foundation; either version 2 of the License, or (at your
- option) any later version.
-
- OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
- ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
- FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
- for more details.
-
- You should have received a copy of the GNU General Public License
- along with OpenFOAM; if not, write to the Free Software Foundation,
- Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-
-\*----------------------------------------------------------------------------*/
-
-#include "pairPotential.H"
-
-namespace Foam
-{
-
-// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
-
-pairPotential::pairPotential()
-{}
-
-
-// Construct from components
-pairPotential::pairPotential
-(
- const word& pairPotentialName,
- const word& pairPotentialType,
- const scalar sigma,
- const scalar epsilon,
- const scalar rCut
-)
-:
- pairPotentialName_(pairPotentialName),
- pairPotentialType_(pairPotentialType),
- sigma_(sigma),
- epsilon_(epsilon),
- rCut_(rCut),
- rCutSqr_(rCut*rCut)
-{
- // rCutShiftedForcePotentialConstTerm
- rCutSFPotConst_ = (pow((rCut_/sigma_),-12) - pow((rCut_/sigma_),-6));
-
- // rCutShiftedForceConstTerm
- rCutSFConst_ =
- (pow((rCut_/sigma_),-14) - 0.5*pow((rCut_/sigma_),-8))*rCut_;
-}
-
-
-// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
-
-pairPotential::~pairPotential()
-{}
-
-
-// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
-
-void pairPotential::write(Ostream& os) const
-{
- os << pairPotentialName_
- << nl << pairPotentialType_
- << nl << sigma_
- << nl << epsilon_
- << nl << rCut_
- << endl;
-}
-
-
-scalar pairPotential::force(const scalar rIJMag) const
-{
- // (rIJ/sigma)^-2
- scalar rIJoSMagSqInv = (sigma_/rIJMag)*(sigma_/rIJMag);
-
- // (rIJ/sigma)^-6
- scalar rIJoSMagSqInvCu = rIJoSMagSqInv*rIJoSMagSqInv*rIJoSMagSqInv;
-
- scalar f = 48.0*epsilon_/(sigma_*sigma_)
- *(rIJoSMagSqInvCu*(rIJoSMagSqInvCu - 0.5)*rIJoSMagSqInv
- - rCutSFConst_/rIJMag);
-
- return f;
-}
-
-
-scalar pairPotential::energy(const scalar rIJMag) const
-{
- // (rIJ/sigma)^-2
- scalar rIJoSMagSqInv = (sigma_/rIJMag)*(sigma_/rIJMag);
-
- // (rIJ/sigma)^-6
- scalar rIJoSMagSqInvCu = rIJoSMagSqInv*rIJoSMagSqInv*rIJoSMagSqInv;
-
- scalar e = 4*epsilon_
- *(
- rIJoSMagSqInvCu*(rIJoSMagSqInvCu - 1.0)
- - rCutSFPotConst_
- + 12*(rIJMag - rCut_)/(sigma_*sigma_)*rCutSFConst_
- );
-
- return e;
-}
-
-
-// * * * * * * * * * * * * * * * Friend Functions * * * * * * * * * * * * * //
-
-Ostream& operator<<(Ostream& os, const pairPotential& pot)
-{
- pot.write(os);
- os.check("Ostream& operator<<(Ostream& f, const pairPotential& pot");
- return os;
-}
-
-
-// * * * * * * * * * * * * * * * Friend Operators * * * * * * * * * * * * * //
-
-} // End namespace Foam
-
-// ************************************************************************* //
diff --git a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.H b/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.H
deleted file mode 100755
index 57dea3ab725b00c805cf34f9518dad9b57d83516..0000000000000000000000000000000000000000
--- a/src/lagrangian/molecule/potentials/pairPotential/derived/lennardJones.H
+++ /dev/null
@@ -1,148 +0,0 @@
-/*---------------------------------------------------------------------------*\
- ========= |
- \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
- \\ / O peration |
- \\ / A nd | Copyright (C) 1991-2005 OpenCFD Ltd.
- \\/ M anipulation |
--------------------------------------------------------------------------------
-License
- This file is part of OpenFOAM.
-
- OpenFOAM is free software; you can redistribute it and/or modify it
- under the terms of the GNU General Public License as published by the
- Free Software Foundation; either version 2 of the License, or (at your
- option) any later version.
-
- OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
- ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
- FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
- for more details.
-
- You should have received a copy of the GNU General Public License
- along with OpenFOAM; if not, write to the Free Software Foundation,
- Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
-
-Class
- Foam::pairPotential
-
-Description
-
-SourceFiles
- pairPotentialI.H
- pairPotential.C
-
-\*---------------------------------------------------------------------------*/
-
-#ifndef pairPotential_H
-#define pairPotential_H
-
-#include "vector.H"
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-namespace Foam
-{
-
-
-/*---------------------------------------------------------------------------*\
- Class pairPotential Declaration
-\*---------------------------------------------------------------------------*/
-
-class pairPotential
-{
- // Private data
-
- // At the moment this is hard coded to be a "shiftedLennardJones"
- // potential. In future use templated classes virtual functions,
- // function pointers and all kinds of good stuff to make this a
- // generic pair force,
-
- // Not strictly necessary, but useful to keep track of what's what.
- word pairPotentialName_;
-
- // To be used when runTime selection of potential function is working.
- word pairPotentialType_;
-
- scalar sigma_;
-
- scalar epsilon_;
-
- scalar rCut_;
-
- scalar rCutSqr_;
-
- // rCutShiftedForcePotentialConstTerm
- scalar rCutSFPotConst_;
-
- // rCutShiftedForceConstTerm
- scalar rCutSFConst_;
-
-
-public:
-
- // Constructors
-
- //- Construct null
- pairPotential();
-
- //- Construct from components
- pairPotential
- (
- const word& pairPotentialName,
- const word& pairPotentialType,
- const scalar sigma,
- const scalar epsilon,
- const scalar rCut
- );
-
-
- // Destructor
-
- virtual ~pairPotential();
-
-
- // Member Functions
-
- // Access
-
- inline const word& pairPotentialName() const;
-
- inline const word& pairPotentialType() const;
-
- inline scalar sigma() const;
-
- inline scalar epsilon() const;
-
- inline scalar rCut() const;
-
- inline scalar rCutSqr() const;
-
-
- // Write
-
- virtual void write(Ostream&) const;
-
- scalar force(const scalar rIJMag) const;
-
- scalar energy(const scalar rIJMag) const;
-
-
- // IOstream Operators
-
- friend Ostream& operator<<(Ostream&, const pairPotential&);
-};
-
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-} // End namespace Foam
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-#include "pairPotentialI.H"
-
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-#endif
-
-// ************************************************************************* //
diff --git a/src/postProcessing/foamCalcFunctions/field/components/components.C b/src/postProcessing/foamCalcFunctions/field/components/components.C
index 644771023b65a1e76a8b25b9416f75bbd91f33f1..95f2421dffc4b61cf8e217f629c0978b85bcbdb7 100644
--- a/src/postProcessing/foamCalcFunctions/field/components/components.C
+++ b/src/postProcessing/foamCalcFunctions/field/components/components.C
@@ -111,6 +111,8 @@ void Foam::calcTypes::components::calc
mesh,
processed
);
+ writeComponentFields<symmTensor>(fieldHeader, mesh, processed);
+ writeComponentFields<tensor>(fieldHeader, mesh, processed);
if (!processed)
{
diff --git a/src/triSurface/Make/options b/src/triSurface/Make/options
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..cd3f5ed69c3b97c7bd5a38c86e0a230089feb8f4 100644
--- a/src/triSurface/Make/options
+++ b/src/triSurface/Make/options
@@ -0,0 +1,3 @@
+EXE_INC = \
+ -I$(WM_THIRD_PARTY_DIR)/zlib-1.2.3
+
diff --git a/src/turbulenceModels/RAS/compressible/LRR/LRR.H b/src/turbulenceModels/RAS/compressible/LRR/LRR.H
index 186abc311c7680e5454f32ab4d9e409efbfaedc6..ad2d9df8f4d395e08349a8f092168e3557c084e8 100644
--- a/src/turbulenceModels/RAS/compressible/LRR/LRR.H
+++ b/src/turbulenceModels/RAS/compressible/LRR/LRR.H
@@ -29,6 +29,24 @@ Description
Launder, Reece and Rodi Reynolds-stress turbulence model for
compressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LRRCoeffs
+ {
+ Cmu 0.09;
+ Clrr1 1.8;
+ Clrr2 0.6;
+ C1 1.44;
+ C2 1.92;
+ Cs 0.25;
+ Ceps 0.15;
+ alphah 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphaR 1.22; // only for compressible
+ couplingFactor 0.0; // only for incompressible
+ }
+ @endverbatim
+
SourceFiles
LRR.C
LRRcorrect.C
diff --git a/src/turbulenceModels/RAS/compressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H b/src/turbulenceModels/RAS/compressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
index 9c403c5d4254e01bf0e58ad672dd8ab33e641ae3..8457e178d0a54f59e37f5fed00faae100008f07b 100644
--- a/src/turbulenceModels/RAS/compressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
+++ b/src/turbulenceModels/RAS/compressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
@@ -28,6 +28,26 @@ Class
Description
Launder-Gibson Reynolds stress turbulence model for compressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LaunderGibsonRSTMCoeffs
+ {
+ Cmu 0.09;
+ Clg1 1.8;
+ Clg2 0.6;
+ C1 1.44;
+ C2 1.92;
+ C1Ref 0.5;
+ C2Ref 0.3;
+ Cs 0.25;
+ Ceps 0.15;
+ alphah 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphaR 1.22;
+ couplingFactor 0.0;
+ }
+ @endverbatim
+
SourceFiles
LaunderGibsonRSTM.C
LaunderGibsonRSTMcorrect.C
diff --git a/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/LaunderSharmaKE.H b/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/LaunderSharmaKE.H
index 65151f87072f7d3a8970a03be145c183bff5448d..ec1a66e09f2a198c39273c45fa1880256bf8e2db 100644
--- a/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/LaunderSharmaKE.H
+++ b/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/LaunderSharmaKE.H
@@ -29,6 +29,20 @@ Description
Launder and Sharma low-Reynolds k-epsilon turbulence model for
compressible and combusting flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LaunderSharmaKECoeffs
+ {
+ Cmu 0.09;
+ C1 1.44;
+ C2 1.92;
+ C3 -0.33;
+ alphah 1.0; // only for compressible
+ alphahk 1.0; // only for compressible
+ alphaEps 0.76923;
+ }
+ @endverbatim
+
SourceFiles
LaunderSharmaKE.C
LaunderSharmaKECorrect.C
diff --git a/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/sourceFiles b/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/sourceFiles
deleted file mode 100644
index 4af781d2c82f290a1765bedaf3d2a059f04f9572..0000000000000000000000000000000000000000
--- a/src/turbulenceModels/RAS/compressible/LaunderSharmaKE/sourceFiles
+++ /dev/null
@@ -1,2 +0,0 @@
-SOURCE = \
-$(EXE_SRC)/RNGkEpsilon.C
diff --git a/src/turbulenceModels/RAS/compressible/Make/files b/src/turbulenceModels/RAS/compressible/Make/files
index a04a7a9c0bc29d365fc55fd0488c2927f55e777c..aab9098c3db7310d01990abe8ef0a78ef3d7c0e1 100644
--- a/src/turbulenceModels/RAS/compressible/Make/files
+++ b/src/turbulenceModels/RAS/compressible/Make/files
@@ -1,3 +1,4 @@
+/* RAS turbulence models */
RASModel/RASModel.C
RASModel/newRASModel.C
laminar/laminar.C
@@ -10,6 +11,11 @@ realizableKE/realizableKE.C
SpalartAllmaras/SpalartAllmaras.C
kOmegaSST/kOmegaSST.C
+/* Wall functions */
wallFunctions/mutWallFunctions/mutStandardRoughWallFunction/mutStandardRoughWallFunctionFvPatchScalarField.C
+/* Patch fields */
+derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
+derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
+
LIB = $(FOAM_LIBBIN)/libcompressibleRASModels
diff --git a/src/turbulenceModels/RAS/compressible/RASModel/RASModel.C b/src/turbulenceModels/RAS/compressible/RASModel/RASModel.C
index 6a4a6c055b62170f983195e5810eb3cc96efbb04..430d87f7ae933d66cca6b431d9c1f12dfb35662a 100644
--- a/src/turbulenceModels/RAS/compressible/RASModel/RASModel.C
+++ b/src/turbulenceModels/RAS/compressible/RASModel/RASModel.C
@@ -89,14 +89,24 @@ RASModel::RASModel
kappa_
(
- subDict("wallFunctionCoeffs").lookupOrAddDefault<scalar>
+ dimensioned<scalar>::lookupOrAddToDict
(
"kappa",
+ subDict("wallFunctionCoeffs"),
0.4187
)
),
- E_(subDict("wallFunctionCoeffs").lookupOrAddDefault<scalar>("E", 9.0)),
- yPlusLam_(yPlusLam(kappa_, E_)),
+ E_
+ (
+ dimensioned<scalar>::lookupOrAddToDict
+ (
+ "E",
+ subDict("wallFunctionCoeffs"),
+ 9.0
+ )
+ ),
+
+ yPlusLam_(yPlusLam(kappa_.value(), E_.value())),
k0_("k0", dimVelocity*dimVelocity, SMALL),
epsilon0_("epsilon", k0_.dimensions()/dimTime, SMALL),
@@ -171,14 +181,14 @@ bool RASModel::read()
lookup("turbulence") >> turbulence_;
coeffDict_ = subDict(type() + "Coeffs");
- subDict("wallFunctionCoeffs").readIfPresent<scalar>("kappa", kappa_);
- subDict("wallFunctionCoeffs").readIfPresent<scalar>("E", E_);
+ kappa_.readIfPresent(subDict("wallFunctionCoeffs"));
+ E_.readIfPresent(subDict("wallFunctionCoeffs"));
- yPlusLam_ = yPlusLam(kappa_, E_);
+ yPlusLam_ = yPlusLam(kappa_.value(), E_.value());
- readIfPresent("k0", k0_);
- readIfPresent("epsilon0", epsilon0_);
- readIfPresent("epsilonSmall", epsilonSmall_);
+ k0_.readIfPresent(*this);
+ epsilon0_.readIfPresent(*this);
+ epsilonSmall_.readIfPresent(*this);
return true;
}
diff --git a/src/turbulenceModels/RAS/compressible/RASModel/RASModel.H b/src/turbulenceModels/RAS/compressible/RASModel/RASModel.H
index f18bfe5cd4bd153b0710206ae1c7a1a57814bb43..39960659a4a5bb2900450387328022c97d3ee2af 100644
--- a/src/turbulenceModels/RAS/compressible/RASModel/RASModel.H
+++ b/src/turbulenceModels/RAS/compressible/RASModel/RASModel.H
@@ -91,8 +91,8 @@ protected:
Switch printCoeffs_;
dictionary coeffDict_;
- scalar kappa_;
- scalar E_;
+ dimensionedScalar kappa_;
+ dimensionedScalar E_;
scalar yPlusLam(const scalar kappa, const scalar E);
scalar yPlusLam_;
@@ -226,13 +226,13 @@ public:
//- Return kappa for use in wall-functions
- scalar kappa() const
+ dimensionedScalar kappa() const
{
return kappa_;
}
//- Return E for use in wall-functions
- scalar E() const
+ dimensionedScalar E() const
{
return E_;
}
@@ -245,7 +245,7 @@ public:
}
//- Const access to the coefficients dictionary
- const dictionary& coeffDict()
+ const dictionary& coeffDict() const
{
return coeffDict_;
}
diff --git a/src/turbulenceModels/RAS/compressible/RNGkEpsilon/RNGkEpsilon.H b/src/turbulenceModels/RAS/compressible/RNGkEpsilon/RNGkEpsilon.H
index 66295b73ae5f0779e68a1c0530a490e1c779d430..38d66ad0c715c3ad2be729da05329f7ef8b5f717 100644
--- a/src/turbulenceModels/RAS/compressible/RNGkEpsilon/RNGkEpsilon.H
+++ b/src/turbulenceModels/RAS/compressible/RNGkEpsilon/RNGkEpsilon.H
@@ -28,6 +28,22 @@ Class
Description
Renormalisation group k-epsilon turbulence model for compressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ RNGkEpsilonCoeffs
+ {
+ Cmu 0.0845;
+ C1 1.42;
+ C2 1.68;
+ C3 -0.33; // only for compressible
+ alphah 1.0; // only for compressible
+ alphak 1.39;
+ alphaEps 1.39;
+ eta0 4.38;
+ beta 0.012;
+ }
+ @endverbatim
+
SourceFiles
RNGkEpsilon.C
RNGkEpsilonCorrect.C
diff --git a/src/turbulenceModels/RAS/compressible/RNGkEpsilon/sourceFiles b/src/turbulenceModels/RAS/compressible/RNGkEpsilon/sourceFiles
deleted file mode 100644
index 4af781d2c82f290a1765bedaf3d2a059f04f9572..0000000000000000000000000000000000000000
--- a/src/turbulenceModels/RAS/compressible/RNGkEpsilon/sourceFiles
+++ /dev/null
@@ -1,2 +0,0 @@
-SOURCE = \
-$(EXE_SRC)/RNGkEpsilon.C
diff --git a/src/turbulenceModels/RAS/compressible/SpalartAllmaras/SpalartAllmaras.H b/src/turbulenceModels/RAS/compressible/SpalartAllmaras/SpalartAllmaras.H
index a163335fd6352817f981f729d121e0a0421f30a0..2a96baa02f5dbee7aff48d239ea887eb39ee25c1 100644
--- a/src/turbulenceModels/RAS/compressible/SpalartAllmaras/SpalartAllmaras.H
+++ b/src/turbulenceModels/RAS/compressible/SpalartAllmaras/SpalartAllmaras.H
@@ -44,6 +44,21 @@ Description
Ph.D. thesis, University of Michigan, 1996.
@endverbatim
+ The default model coefficients correspond to the following:
+ @verbatim
+ SpalartAllmarasCoeffs
+ {
+ Cb1 0.1355;
+ Cb2 0.622;
+ Cw2 0.3;
+ Cw3 2.0;
+ Cv1 7.1;
+ Cv2 5.0;
+ alphaNut 1.5;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
+
SourceFiles
SpalartAllmaras.C
SpalartAllmarasCorrect.C
diff --git a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
similarity index 93%
rename from src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
rename to src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
index b24240aeda8cd9cf9cb8b14116e79b7776264bf6..100ce04fcbd041b617b953b075f142d20c07dfb2 100644
--- a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
@@ -29,6 +29,7 @@ License
#include "fvPatchFieldMapper.H"
#include "surfaceFields.H"
#include "volFields.H"
+#include "RASModel.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -105,17 +106,10 @@ void turbulentMixingLengthDissipationRateInletFvPatchScalarField::updateCoeffs()
}
// Lookup Cmu corresponding to the turbulence model selected
- const dictionary& RASProperties = db().lookupObject<IOdictionary>
- (
- "RASProperties"
- );
+ const compressible::RASModel& RAS =
+ db().lookupObject<compressible::RASModel>("RASProperties");
+ scalar Cmu = readScalar(RAS.coeffDict().lookup("Cmu"));
- const dictionary& RASCoeffs = RASProperties.subDict
- (
- word(RASProperties.lookup("RASModel")) + "Coeffs"
- );
-
- scalar Cmu = readScalar(RASCoeffs.lookup("Cmu"));
scalar Cmu75 = pow(Cmu, 0.75);
const fvPatchField<scalar>& k =
diff --git a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H
similarity index 100%
rename from src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H
rename to src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H
diff --git a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
similarity index 93%
rename from src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
rename to src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
index b0949830f73df68ece35dac19fb7ebcc5f5110e7..eb3d271709a0bd73e54775435ecfa03858d3b7d1 100644
--- a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
@@ -29,6 +29,7 @@ License
#include "fvPatchFieldMapper.H"
#include "surfaceFields.H"
#include "volFields.H"
+#include "RASModel.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -110,17 +111,10 @@ void turbulentMixingLengthFrequencyInletFvPatchScalarField::updateCoeffs()
}
// Lookup Cmu corresponding to the turbulence model selected
- const dictionary& RASProperties = db().lookupObject<IOdictionary>
- (
- "RASProperties"
- );
+ const compressible::RASModel& RAS =
+ db().lookupObject<compressible::RASModel>("RASProperties");
+ scalar Cmu = readScalar(RAS.coeffDict().lookup("Cmu"));
- const dictionary& RASCoeffs = RASProperties.subDict
- (
- word(RASProperties.lookup("RASModel")) + "Coeffs"
- );
-
- scalar Cmu = readScalar(RASCoeffs.lookup("Cmu"));
scalar Cmu25 = pow(Cmu, 0.25);
const fvPatchField<scalar>& kp =
diff --git a/src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H b/src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H
similarity index 100%
rename from src/finiteVolume/fields/fvPatchFields/derived/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H
rename to src/turbulenceModels/RAS/compressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H
diff --git a/src/turbulenceModels/RAS/compressible/kEpsilon/kEpsilon.H b/src/turbulenceModels/RAS/compressible/kEpsilon/kEpsilon.H
index 91f6d90af9486f77376c476bbb8f8690bc6e9755..521c722937aeb45e8449221c144ffcabdaf1eb48 100644
--- a/src/turbulenceModels/RAS/compressible/kEpsilon/kEpsilon.H
+++ b/src/turbulenceModels/RAS/compressible/kEpsilon/kEpsilon.H
@@ -28,6 +28,20 @@ Class
Description
Standard k-epsilon turbulence model for compressible flows
+ The default model coefficients correspond to the following:
+ @verbatim
+ kEpsilonCoeffs
+ {
+ Cmu 0.09;
+ C1 1.44;
+ C2 1.92;
+ C3 -0.33; // only for compressible
+ alphak 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
+
SourceFiles
kEpsilon.C
kEpsilonCorrect.C
diff --git a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaSST.H b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaSST.H
index 3ddcde214eda5777915f9356b3661f9eb07bb7b2..7e321cc59462953b45b7851039d0393c6dad0d6d 100644
--- a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaSST.H
+++ b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaSST.H
@@ -39,7 +39,7 @@ Description
Note that this implementation is written in terms of alpha diffusion
coefficients rather than the more traditional sigma (alpha = 1/sigma) so
that the blending can be applied to all coefficuients in a consistent
- manner. The paper suggests that sigma is blended but this woulf not be
+ manner. The paper suggests that sigma is blended but this would not be
consistent with the blending of the k-epsilon and k-omega models.
Also note that the error in the last term of equation (2) relating to
@@ -52,6 +52,26 @@ Description
uncertainty in their origin, range of applicability and that is y+ becomes
sufficiently small blending u_tau in this manner clearly becomes nonsense.
+ The default model coefficients correspond to the following:
+ @verbatim
+ kOmegaSST
+ {
+ Cmu 0.09;
+ alphaK1 0.85034;
+ alphaK2 1.0;
+ alphaOmega1 0.5;
+ alphaOmega2 0.85616;
+ alphah 1.0; // only for compressible
+ beta1 0.075;
+ beta2 0.0828;
+ betaStar 0.09;
+ gamma1 0.5532;
+ gamma2 0.4403;
+ a1 0.31;
+ c1 10.0;
+ }
+ @endverbatim
+
SourceFiles
kOmegaSST.C
kOmegaWallFunctionsI.H
diff --git a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallFunctionsI.H b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallFunctionsI.H
index 1f34c5be9f6bfaa25e2e05257fce4db7615d923d..e7b9db40cd1b18a21e17e37de7123e2601258e5d 100644
--- a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallFunctionsI.H
+++ b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallFunctionsI.H
@@ -89,7 +89,7 @@ Description
omega_[faceCelli] +=
sqrt(k_[faceCelli])
- /(Cmu25*kappa_*y_[faceCelli]);
+ /(Cmu25*kappa_.value()*y_[faceCelli]);
if (yPlus > yPlusLam_)
{
@@ -97,7 +97,7 @@ Description
(mutw[facei] + muw[facei])
*magFaceGradU[facei]
*Cmu25*sqrt(k_[faceCelli])
- /(kappa_*y_[faceCelli]);
+ /(kappa_.value()*y_[faceCelli]);
}
}
}
diff --git a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallViscosityI.H b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallViscosityI.H
index 4aae893e977d889351880a16be4c28e26ede42a4..68ce16201cf3489b464b8e52bcaf681a7c5aa8f4 100644
--- a/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallViscosityI.H
+++ b/src/turbulenceModels/RAS/compressible/kOmegaSST/kOmegaWallViscosityI.H
@@ -58,7 +58,7 @@ Description
{
mutw[facei] =
muw[facei]
- *(yPlus*kappa_/log(E_*yPlus) - 1);
+ *(yPlus*kappa_.value()/log(E_.value()*yPlus) - 1);
}
else
{
diff --git a/src/turbulenceModels/RAS/compressible/realizableKE/realizableKE.H b/src/turbulenceModels/RAS/compressible/realizableKE/realizableKE.H
index 1e70ab521d94913b22d4fe41e6fd05a672ef5d88..510134ee6d5cb08847a81be3e2fa7d5afb67a20d 100644
--- a/src/turbulenceModels/RAS/compressible/realizableKE/realizableKE.H
+++ b/src/turbulenceModels/RAS/compressible/realizableKE/realizableKE.H
@@ -37,7 +37,20 @@ Description
Jiang Zhu
Computers and Fluids Vol. 24, No. 3, pp. 227-238, 1995
+ @endverbatim
+
+ The default model coefficients correspond to the following:
@verbatim
+ realizableKE
+ {
+ Cmu 0.09;
+ A0 4.0;
+ C2 1.9;
+ alphak 1.0;
+ alphaEps 0.833333;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
SourceFiles
realizableKE.C
diff --git a/src/turbulenceModels/RAS/compressible/wallFunctions/mutWallFunctions/mutStandardRoughWallFunction/mutStandardRoughWallFunctionFvPatchScalarField.C b/src/turbulenceModels/RAS/compressible/wallFunctions/mutWallFunctions/mutStandardRoughWallFunction/mutStandardRoughWallFunctionFvPatchScalarField.C
index 5238bcda209369193ea7d04a48c006026dee49d6..b019bfdd516b613df46f722ad7951e2cb985e9bd 100644
--- a/src/turbulenceModels/RAS/compressible/wallFunctions/mutWallFunctions/mutStandardRoughWallFunction/mutStandardRoughWallFunctionFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/compressible/wallFunctions/mutWallFunctions/mutStandardRoughWallFunction/mutStandardRoughWallFunctionFvPatchScalarField.C
@@ -123,14 +123,14 @@ void mutStandardRoughWallFunctionFvPatchScalarField::evaluate
const RASModel& rasModel
= db().lookupObject<RASModel>("RASProperties");
- const scalar kappa = rasModel.kappa();
- const scalar E = rasModel.E();
+ const scalar kappa = rasModel.kappa().value();
+ const scalar E = rasModel.E().value();
const scalar yPlusLam = 11.225;
// The reciprical of the distance to the adjacent cell centre.
const scalarField& ry = patch().deltaCoeffs();
- const fvPatchVectorField& U =
+ const fvPatchVectorField& U =
patch().lookupPatchField<volVectorField, vector>("U");
const fvPatchScalarField& rho =
@@ -139,7 +139,7 @@ void mutStandardRoughWallFunctionFvPatchScalarField::evaluate
// The flow velocity at the adjacent cell centre.
scalarField magUp = mag(U.patchInternalField() - U);
- const scalarField& muw =
+ const scalarField& muw =
patch().lookupPatchField<volScalarField, scalar>("mu");
scalarField& mutw = *this;
@@ -155,7 +155,7 @@ void mutStandardRoughWallFunctionFvPatchScalarField::evaluate
//if (KsPlusBasedOnYPlus_)
{
- // If KsPlus is based on YPlus the extra term added to the law
+ // If KsPlus is based on YPlus the extra term added to the law
// of the wall will depend on yPlus.
forAll(mutw, facei)
{
@@ -206,7 +206,7 @@ void mutStandardRoughWallFunctionFvPatchScalarField::evaluate
const scalar sint_2 = sin(t_2);
const scalar logt_1 = log(t_1);
G = logt_1*sint_2;
- yPlusGPrime =
+ yPlusGPrime =
(c_1*sint_2*KsPlus/t_1) + (c_3*logt_1*cos(t_2));
}
@@ -268,7 +268,7 @@ void mutStandardRoughWallFunctionFvPatchScalarField::evaluate
mag(ryPlusLam*(yPlus - yPlusLast)) > 0.0001
&& ++iter < 10
);
-
+
if (yPlus > yPlusLam)
{
mutw[facei] = muw[facei]*(yPlus*yPlus/Re - 1);
@@ -291,7 +291,7 @@ void mutStandardRoughWallFunctionFvPatchScalarField::write(Ostream& os) const
<< roughnessConstant_ << token::END_STATEMENT << nl;
os.writeKeyword("roughnessFudgeFactor")
<< roughnessFudgeFactor_ << token::END_STATEMENT << nl;
-}
+}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
diff --git a/src/turbulenceModels/RAS/compressible/wallFunctions/wallFunctionsI.H b/src/turbulenceModels/RAS/compressible/wallFunctions/wallFunctionsI.H
index 19ae89d4ca43042671e0cf80eaf707849294c89f..35b1a401cfb4353f6272cf60d0a54937d6838961 100644
--- a/src/turbulenceModels/RAS/compressible/wallFunctions/wallFunctionsI.H
+++ b/src/turbulenceModels/RAS/compressible/wallFunctions/wallFunctionsI.H
@@ -90,7 +90,7 @@ Description
epsilon_[faceCelli] +=
Cmu75*pow(k_[faceCelli], 1.5)
- /(kappa_*RASModel::y_[patchi][facei]);
+ /(kappa_.value()*RASModel::y_[patchi][facei]);
if (yPlus > yPlusLam_)
{
@@ -98,7 +98,7 @@ Description
(mutw[facei] + muw[facei])
*magFaceGradU[facei]
*Cmu25*sqrt(k_[faceCelli])
- /(kappa_*RASModel::y_[patchi][facei]);
+ /(kappa_.value()*RASModel::y_[patchi][facei]);
}
}
}
diff --git a/src/turbulenceModels/RAS/compressible/wallFunctions/wallViscosityI.H b/src/turbulenceModels/RAS/compressible/wallFunctions/wallViscosityI.H
index 938555e860675d50fc4c45758cdf1b49475737c9..659e3286c2c3f1f99a8349d56bf96a945e3aa69f 100644
--- a/src/turbulenceModels/RAS/compressible/wallFunctions/wallViscosityI.H
+++ b/src/turbulenceModels/RAS/compressible/wallFunctions/wallViscosityI.H
@@ -58,7 +58,7 @@ Description
{
mutw[facei] =
muw[facei]
- *(yPlus*kappa_/log(E_*yPlus) - 1);
+ *(yPlus*kappa_.value()/log(E_.value()*yPlus) - 1);
}
else
{
diff --git a/src/turbulenceModels/RAS/incompressible/LRR/LRR.H b/src/turbulenceModels/RAS/incompressible/LRR/LRR.H
index 84f2692e4ac7572fac2b77eda632b78bd6055fec..e61319364d2450943b07a1c6f127951afbe90423 100644
--- a/src/turbulenceModels/RAS/incompressible/LRR/LRR.H
+++ b/src/turbulenceModels/RAS/incompressible/LRR/LRR.H
@@ -29,6 +29,24 @@ Description
Launder, Reece and Rodi Reynolds-stress turbulence model for
incompressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LRRCoeffs
+ {
+ Cmu 0.09;
+ Clrr1 1.8;
+ Clrr2 0.6;
+ C1 1.44;
+ C2 1.92;
+ Cs 0.25;
+ Ceps 0.15;
+ alphah 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphaR 1.22; // only for compressible
+ couplingFactor 0.0; // only for incompressible
+ }
+ @endverbatim
+
SourceFiles
LRR.C
diff --git a/src/turbulenceModels/RAS/incompressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H b/src/turbulenceModels/RAS/incompressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
index d84ddbd93b00a96307a5b6432978aa49dc3a8849..0bb147f3a545342d78075e4c6d288a6c8aba0138 100644
--- a/src/turbulenceModels/RAS/incompressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
+++ b/src/turbulenceModels/RAS/incompressible/LaunderGibsonRSTM/LaunderGibsonRSTM.H
@@ -28,6 +28,26 @@ Class
Description
Launder-Gibson Reynolds stress turbulence model for incompressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LaunderGibsonRSTMCoeffs
+ {
+ Cmu 0.09;
+ Clg1 1.8;
+ Clg2 0.6;
+ C1 1.44;
+ C2 1.92;
+ C1Ref 0.5;
+ C2Ref 0.3;
+ Cs 0.25;
+ Ceps 0.15;
+ alphah 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphaR 1.22;
+ couplingFactor 0.0;
+ }
+ @endverbatim
+
SourceFiles
LaunderGibsonRSTM.C
diff --git a/src/turbulenceModels/RAS/incompressible/LaunderSharmaKE/LaunderSharmaKE.H b/src/turbulenceModels/RAS/incompressible/LaunderSharmaKE/LaunderSharmaKE.H
index e4e134d44238f39b6da1cf6c532fd41279cff174..eb7a371d328b7f782492753078825fb26e305490 100644
--- a/src/turbulenceModels/RAS/incompressible/LaunderSharmaKE/LaunderSharmaKE.H
+++ b/src/turbulenceModels/RAS/incompressible/LaunderSharmaKE/LaunderSharmaKE.H
@@ -29,6 +29,20 @@ Description
Launder and Sharma low-Reynolds k-epsilon turbulence model for
incompressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ LaunderSharmaKECoeffs
+ {
+ Cmu 0.09;
+ C1 1.44;
+ C2 1.92;
+ C3 -0.33;
+ alphah 1.0; // only for compressible
+ alphahk 1.0; // only for compressible
+ alphaEps 0.76923;
+ }
+ @endverbatim
+
SourceFiles
LaunderSharmaKE.C
diff --git a/src/turbulenceModels/RAS/incompressible/LienCubicKELowRe/LienCubicKELowReSetWallDissipation.H b/src/turbulenceModels/RAS/incompressible/LienCubicKELowRe/LienCubicKELowReSetWallDissipation.H
index 76d0a2021171f4d1f4589c57640bcf4d7f616141..ef216dcf68765654ef1d86c72b077c71ff542f57 100644
--- a/src/turbulenceModels/RAS/incompressible/LienCubicKELowRe/LienCubicKELowReSetWallDissipation.H
+++ b/src/turbulenceModels/RAS/incompressible/LienCubicKELowRe/LienCubicKELowReSetWallDissipation.H
@@ -43,7 +43,7 @@
epsilon_[faceCelli] +=
Cmu75*pow(k_[faceCelli], 1.5)
/(
- kappa_*y_[faceCelli]
+ kappa_.value()*y_[faceCelli]
*(1.0 - exp(-Aepsilon_.value()*yStar_[faceCelli]))
)
*exp(-Amu_.value()*sqr(yStar_[faceCelli]));
diff --git a/src/turbulenceModels/RAS/incompressible/LienLeschzinerLowRe/LienLeschzinerLowReSetWallDissipation.H b/src/turbulenceModels/RAS/incompressible/LienLeschzinerLowRe/LienLeschzinerLowReSetWallDissipation.H
index cfda062b594bf64966001211a22cfc0b01ea98d3..a998d3af8e092ecb639f6fac1fae615ad0bd828a 100644
--- a/src/turbulenceModels/RAS/incompressible/LienLeschzinerLowRe/LienLeschzinerLowReSetWallDissipation.H
+++ b/src/turbulenceModels/RAS/incompressible/LienLeschzinerLowRe/LienLeschzinerLowReSetWallDissipation.H
@@ -43,7 +43,7 @@
epsilon_[faceCelli] +=
Cmu75*pow(k_[faceCelli], 1.5)
/(
- kappa_*y_[faceCelli]
+ kappa_.value()*y_[faceCelli]
*(1.0 - exp(-Aepsilon*yStar_[faceCelli]))
)
*exp(-Amu*sqr(yStar_[faceCelli]));
diff --git a/src/turbulenceModels/RAS/incompressible/Make/files b/src/turbulenceModels/RAS/incompressible/Make/files
index e1ee8f4c189de6fad67e41a73066c4678cfde93e..c7746e7fd2bc356ca4c3404cbc31610c4ac38f4e 100644
--- a/src/turbulenceModels/RAS/incompressible/Make/files
+++ b/src/turbulenceModels/RAS/incompressible/Make/files
@@ -1,3 +1,4 @@
+/* RAS turbulence models */
RASModel/RASModel.C
RASModel/newRASModel.C
laminar/laminar.C
@@ -16,8 +17,13 @@ NonlinearKEShih/NonlinearKEShih.C
LienLeschzinerLowRe/LienLeschzinerLowRe.C
LamBremhorstKE/LamBremhorstKE.C
+/* Wall functions */
wallFunctions/nutWallFunctions/nutWallFunction/nutWallFunctionFvPatchScalarField.C
wallFunctions/nutWallFunctions/nutStandardWallFunction/nutStandardWallFunctionFvPatchScalarField.C
wallFunctions/nutWallFunctions/nutStandardRoughWallFunction/nutStandardRoughWallFunctionFvPatchScalarField.C
+/* Patch fields */
+derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
+derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
+
LIB = $(FOAM_LIBBIN)/libincompressibleRASModels
diff --git a/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.C b/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.C
index 36567e7b8c5778d66646f4644b637ff5cabc16c4..34be1e6e39165d0235d699c5470d539b793f18d2 100644
--- a/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.C
+++ b/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.C
@@ -85,14 +85,24 @@ RASModel::RASModel
kappa_
(
- subDict("wallFunctionCoeffs").lookupOrAddDefault<scalar>
+ dimensioned<scalar>::lookupOrAddToDict
(
"kappa",
+ subDict("wallFunctionCoeffs"),
0.4187
)
),
- E_(subDict("wallFunctionCoeffs").lookupOrAddDefault<scalar>("E", 9.0)),
- yPlusLam_(yPlusLam(kappa_, E_)),
+ E_
+ (
+ dimensioned<scalar>::lookupOrAddToDict
+ (
+ "E",
+ subDict("wallFunctionCoeffs"),
+ 9.0
+ )
+ ),
+
+ yPlusLam_(yPlusLam(kappa_.value(), E_.value())),
k0_("k0", dimVelocity*dimVelocity, SMALL),
epsilon0_("epsilon", k0_.dimensions()/dimTime, SMALL),
@@ -168,14 +178,14 @@ bool RASModel::read()
lookup("turbulence") >> turbulence_;
coeffDict_ = subDict(type() + "Coeffs");
- subDict("wallFunctionCoeffs").readIfPresent<scalar>("kappa", kappa_);
- subDict("wallFunctionCoeffs").readIfPresent<scalar>("E", E_);
+ kappa_.readIfPresent(subDict("wallFunctionCoeffs"));
+ E_.readIfPresent(subDict("wallFunctionCoeffs"));
- yPlusLam_ = yPlusLam(kappa_, E_);
+ yPlusLam_ = yPlusLam(kappa_.value(), E_.value());
- readIfPresent("k0", k0_);
- readIfPresent("epsilon0", epsilon0_);
- readIfPresent("epsilonSmall", epsilonSmall_);
+ k0_.readIfPresent(*this);
+ epsilon0_.readIfPresent(*this);
+ epsilonSmall_.readIfPresent(*this);
return true;
}
diff --git a/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.H b/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.H
index 9944d6ffe0363e83a0b4b57039de5632c1fe0465..40e087612e3640320e627151f9d5bf1df9cf2c9a 100644
--- a/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.H
+++ b/src/turbulenceModels/RAS/incompressible/RASModel/RASModel.H
@@ -88,8 +88,8 @@ protected:
Switch printCoeffs_;
dictionary coeffDict_;
- scalar kappa_;
- scalar E_;
+ dimensionedScalar kappa_;
+ dimensionedScalar E_;
scalar yPlusLam(const scalar kappa, const scalar E);
scalar yPlusLam_;
@@ -213,13 +213,13 @@ public:
//- Return kappa for use in wall-functions
- scalar kappa() const
+ dimensionedScalar kappa() const
{
return kappa_;
}
//- Return E for use in wall-functions
- scalar E() const
+ dimensionedScalar E() const
{
return E_;
}
@@ -232,7 +232,7 @@ public:
}
//- Const access to the coefficients dictionary
- const dictionary& coeffDict()
+ const dictionary& coeffDict() const
{
return coeffDict_;
}
diff --git a/src/turbulenceModels/RAS/incompressible/RNGkEpsilon/RNGkEpsilon.H b/src/turbulenceModels/RAS/incompressible/RNGkEpsilon/RNGkEpsilon.H
index 58cd18a943105c0b9557fe8825253aaf58530e2c..01b50d03eefa88ce6497f021a11f256c45687890 100644
--- a/src/turbulenceModels/RAS/incompressible/RNGkEpsilon/RNGkEpsilon.H
+++ b/src/turbulenceModels/RAS/incompressible/RNGkEpsilon/RNGkEpsilon.H
@@ -28,6 +28,22 @@ Class
Description
Renormalisation group k-epsilon turbulence model for incompressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ RNGkEpsilonCoeffs
+ {
+ Cmu 0.0845;
+ C1 1.42;
+ C2 1.68;
+ C3 -0.33; // only for compressible
+ alphah 1.0; // only for compressible
+ alphak 1.39;
+ alphaEps 1.39;
+ eta0 4.38;
+ beta 0.012;
+ }
+ @endverbatim
+
SourceFiles
RNGkEpsilon.C
diff --git a/src/turbulenceModels/RAS/incompressible/SpalartAllmaras/SpalartAllmaras.H b/src/turbulenceModels/RAS/incompressible/SpalartAllmaras/SpalartAllmaras.H
index 98fc25adb0336cde6a8fda10227c6053a7ec9ba2..947eda2c884c59c0f45dd766514d522b66bde4f3 100644
--- a/src/turbulenceModels/RAS/incompressible/SpalartAllmaras/SpalartAllmaras.H
+++ b/src/turbulenceModels/RAS/incompressible/SpalartAllmaras/SpalartAllmaras.H
@@ -42,7 +42,22 @@ Description
for High Reynolds Number Compressible Flows"
G.A. Ashford,
Ph.D. thesis, University of Michigan, 1996.
+ @endverbatim
+
+ The default model coefficients correspond to the following:
@verbatim
+ SpalartAllmarasCoeffs
+ {
+ Cb1 0.1355;
+ Cb2 0.622;
+ Cw2 0.3;
+ Cw3 2.0;
+ Cv1 7.1;
+ Cv2 5.0;
+ alphaNut 1.5;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
SourceFiles
SpalartAllmaras.C
diff --git a/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
new file mode 100644
index 0000000000000000000000000000000000000000..b84182c6367567570fa6ef88cb246ddfe8c9c28d
--- /dev/null
+++ b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
@@ -0,0 +1,149 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 2006-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "turbulentMixingLengthDissipationRateInletFvPatchScalarField.H"
+#include "addToRunTimeSelectionTable.H"
+#include "fvPatchFieldMapper.H"
+#include "surfaceFields.H"
+#include "volFields.H"
+#include "RASModel.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+turbulentMixingLengthDissipationRateInletFvPatchScalarField::
+turbulentMixingLengthDissipationRateInletFvPatchScalarField
+(
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF
+)
+:
+ fixedValueFvPatchField<scalar>(p, iF),
+ mixingLength_(0.001)
+{}
+
+turbulentMixingLengthDissipationRateInletFvPatchScalarField::
+turbulentMixingLengthDissipationRateInletFvPatchScalarField
+(
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField& ptf,
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF,
+ const fvPatchFieldMapper& mapper
+)
+:
+ fixedValueFvPatchField<scalar>(ptf, p, iF, mapper),
+ mixingLength_(ptf.mixingLength_)
+{}
+
+turbulentMixingLengthDissipationRateInletFvPatchScalarField::
+turbulentMixingLengthDissipationRateInletFvPatchScalarField
+(
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF,
+ const dictionary& dict
+)
+:
+ fixedValueFvPatchField<scalar>(p, iF, dict),
+ mixingLength_(readScalar(dict.lookup("mixingLength")))
+{}
+
+turbulentMixingLengthDissipationRateInletFvPatchScalarField::
+turbulentMixingLengthDissipationRateInletFvPatchScalarField
+(
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField& ptf
+)
+:
+ fixedValueFvPatchField<scalar>(ptf),
+ mixingLength_(ptf.mixingLength_)
+{}
+
+turbulentMixingLengthDissipationRateInletFvPatchScalarField::
+turbulentMixingLengthDissipationRateInletFvPatchScalarField
+(
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField& ptf,
+ const DimensionedField<scalar, volMesh>& iF
+)
+:
+ fixedValueFvPatchField<scalar>(ptf, iF),
+ mixingLength_(ptf.mixingLength_)
+{}
+
+
+// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
+
+void turbulentMixingLengthDissipationRateInletFvPatchScalarField::updateCoeffs()
+{
+ if (updated())
+ {
+ return;
+ }
+
+ // Lookup Cmu corresponding to the turbulence model selected
+ const incompressible::RASModel& RAS =
+ db().lookupObject<incompressible::RASModel>("RASProperties");
+ scalar Cmu = readScalar(RAS.coeffDict().lookup("Cmu"));
+
+ scalar Cmu75 = pow(Cmu, 0.75);
+
+ const fvPatchField<scalar>& k =
+ patch().lookupPatchField<volScalarField, scalar>("k");
+
+ operator==(Cmu75*k*sqrt(k)/mixingLength_);
+
+ fixedValueFvPatchField<scalar>::updateCoeffs();
+}
+
+
+void turbulentMixingLengthDissipationRateInletFvPatchScalarField::write
+(
+ Ostream& os
+) const
+{
+ fvPatchField<scalar>::write(os);
+ os.writeKeyword("mixingLength")
+ << mixingLength_ << token::END_STATEMENT << nl;
+ writeEntry("value", os);
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+makePatchTypeField
+(
+ fvPatchScalarField,
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+);
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H
new file mode 100644
index 0000000000000000000000000000000000000000..749912601593ae9907b176ff2abe468738096b3b
--- /dev/null
+++ b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthDissipationRateInlet/turbulentMixingLengthDissipationRateInletFvPatchScalarField.H
@@ -0,0 +1,163 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 2006-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::turbulentMixingLengthDissipationRateInletFvPatchScalarField
+
+Description
+ Calculate epsilon via the mixing length [m]
+
+ Example of the boundary condition specification:
+ @verbatim
+ inlet
+ {
+ type turbulentMixingLengthDissipationRateInlet;
+ mixingLength 0.005; // 5 mm
+ value uniform 200; // placeholder
+ }
+ @endverbatim
+
+SourceFiles
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef turbulentMixingLengthDissipationRateInletFvPatchScalarField_H
+#define turbulentMixingLengthDissipationRateInletFvPatchScalarField_H
+
+#include "fixedValueFvPatchFields.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+/*---------------------------------------------------------------------------*\
+ Class turbulentMixingLengthDissipationRateInletFvPatch Declaration
+\*---------------------------------------------------------------------------*/
+
+class turbulentMixingLengthDissipationRateInletFvPatchScalarField
+:
+ public fixedValueFvPatchScalarField
+{
+ // Private data
+
+ //- turbulent length scale
+ scalar mixingLength_;
+
+public:
+
+ //- Runtime type information
+ TypeName("turbulentMixingLengthDissipationRateInlet");
+
+
+ // Constructors
+
+ //- Construct from patch and internal field
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&
+ );
+
+ //- Construct from patch, internal field and dictionary
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&,
+ const dictionary&
+ );
+
+ //- Construct by mapping given
+ // turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ // onto a new patch
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField&,
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&,
+ const fvPatchFieldMapper&
+ );
+
+ //- Construct as copy
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField&
+ );
+
+ //- Construct and return a clone
+ virtual tmp<fvPatchScalarField> clone() const
+ {
+ return tmp<fvPatchScalarField>
+ (
+ new turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ *this
+ )
+ );
+ }
+
+ //- Construct as copy setting internal field reference
+ turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ const turbulentMixingLengthDissipationRateInletFvPatchScalarField&,
+ const DimensionedField<scalar, volMesh>&
+ );
+
+ //- Construct and return a clone setting internal field reference
+ virtual tmp<fvPatchScalarField> clone
+ (
+ const DimensionedField<scalar, volMesh>& iF
+ ) const
+ {
+ return tmp<fvPatchScalarField>
+ (
+ new turbulentMixingLengthDissipationRateInletFvPatchScalarField
+ (
+ *this,
+ iF
+ )
+ );
+ }
+
+
+ // Member functions
+
+ //- Update the coefficients associated with the patch field
+ virtual void updateCoeffs();
+
+ //- Write
+ virtual void write(Ostream&) const;
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
new file mode 100644
index 0000000000000000000000000000000000000000..2cb553c5c5ca10cf67baa4a145414510dc91259d
--- /dev/null
+++ b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.C
@@ -0,0 +1,155 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 2006-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+\*---------------------------------------------------------------------------*/
+
+#include "turbulentMixingLengthFrequencyInletFvPatchScalarField.H"
+#include "addToRunTimeSelectionTable.H"
+#include "fvPatchFieldMapper.H"
+#include "surfaceFields.H"
+#include "volFields.H"
+#include "RASModel.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
+
+turbulentMixingLengthFrequencyInletFvPatchScalarField::
+turbulentMixingLengthFrequencyInletFvPatchScalarField
+(
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF
+)
+:
+ fixedValueFvPatchField<scalar>(p, iF),
+ mixingLength_(0.0),
+ kName_("undefined-k")
+{}
+
+turbulentMixingLengthFrequencyInletFvPatchScalarField::
+turbulentMixingLengthFrequencyInletFvPatchScalarField
+(
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField& ptf,
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF,
+ const fvPatchFieldMapper& mapper
+)
+:
+ fixedValueFvPatchField<scalar>(ptf, p, iF, mapper),
+ mixingLength_(ptf.mixingLength_),
+ kName_(ptf.kName_)
+{}
+
+turbulentMixingLengthFrequencyInletFvPatchScalarField::
+turbulentMixingLengthFrequencyInletFvPatchScalarField
+(
+ const fvPatch& p,
+ const DimensionedField<scalar, volMesh>& iF,
+ const dictionary& dict
+)
+:
+ fixedValueFvPatchField<scalar>(p, iF, dict),
+ mixingLength_(readScalar(dict.lookup("mixingLength"))),
+ kName_(dict.lookup("k"))
+{}
+
+turbulentMixingLengthFrequencyInletFvPatchScalarField::
+turbulentMixingLengthFrequencyInletFvPatchScalarField
+(
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField& ptf
+)
+:
+ fixedValueFvPatchField<scalar>(ptf),
+ mixingLength_(ptf.mixingLength_),
+ kName_(ptf.kName_)
+{}
+
+turbulentMixingLengthFrequencyInletFvPatchScalarField::
+turbulentMixingLengthFrequencyInletFvPatchScalarField
+(
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField& ptf,
+ const DimensionedField<scalar, volMesh>& iF
+)
+:
+ fixedValueFvPatchField<scalar>(ptf, iF),
+ mixingLength_(ptf.mixingLength_),
+ kName_(ptf.kName_)
+{}
+
+
+// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
+
+void turbulentMixingLengthFrequencyInletFvPatchScalarField::updateCoeffs()
+{
+ if (updated())
+ {
+ return;
+ }
+
+ // Lookup Cmu corresponding to the turbulence model selected
+ const incompressible::RASModel& RAS =
+ db().lookupObject<incompressible::RASModel>("RASProperties");
+ scalar Cmu = readScalar(RAS.coeffDict().lookup("Cmu"));
+
+ scalar Cmu25 = pow(Cmu, 0.25);
+
+ const fvPatchField<scalar>& kp =
+ patch().lookupPatchField<volScalarField, scalar>(kName_);
+
+ operator==(sqrt(kp)/(Cmu25*mixingLength_));
+
+ fixedValueFvPatchField<scalar>::updateCoeffs();
+}
+
+
+void turbulentMixingLengthFrequencyInletFvPatchScalarField::write
+(
+ Ostream& os
+) const
+{
+ fvPatchField<scalar>::write(os);
+ os.writeKeyword("mixingLength")
+ << mixingLength_ << token::END_STATEMENT << nl;
+ os.writeKeyword("k") << kName_ << token::END_STATEMENT << nl;
+ writeEntry("value", os);
+}
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+makePatchTypeField
+(
+ fvPatchScalarField,
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+);
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// ************************************************************************* //
diff --git a/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H
new file mode 100644
index 0000000000000000000000000000000000000000..b5627099685ab58aeae4e097a47b7fa1864061ad
--- /dev/null
+++ b/src/turbulenceModels/RAS/incompressible/derivedFvPatchFields/turbulentMixingLengthFrequencyInlet/turbulentMixingLengthFrequencyInletFvPatchScalarField.H
@@ -0,0 +1,168 @@
+/*---------------------------------------------------------------------------*\
+ ========= |
+ \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
+ \\ / O peration |
+ \\ / A nd | Copyright (C) 2006-2007 OpenCFD Ltd.
+ \\/ M anipulation |
+-------------------------------------------------------------------------------
+License
+ This file is part of OpenFOAM.
+
+ OpenFOAM is free software; you can redistribute it and/or modify it
+ under the terms of the GNU General Public License as published by the
+ Free Software Foundation; either version 2 of the License, or (at your
+ option) any later version.
+
+ OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+ FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+ for more details.
+
+ You should have received a copy of the GNU General Public License
+ along with OpenFOAM; if not, write to the Free Software Foundation,
+ Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
+
+Class
+ Foam::turbulentMixingLengthFrequencyInletFvPatchScalarField
+
+Description
+ Calculate omega via the mixing length
+
+ Example of the boundary condition specification:
+ @verbatim
+ inlet
+ {
+ type turbulentMixingLengthFrequencyInlet;
+ mixingLength 0.005; // 5 mm
+ k k; // turbulent k field
+ value uniform 5; // initial value
+ }
+ @endverbatim
+
+SourceFiles
+ turbulentMixingLengthFrequencyInletFvPatchScalarField.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef turbulentMixingLengthFrequencyInletFvPatchScalarField_H
+#define turbulentMixingLengthFrequencyInletFvPatchScalarField_H
+
+#include "fixedValueFvPatchFields.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+/*---------------------------------------------------------------------------*\
+ Class turbulentMixingLengthFrequencyInletFvPatchScalarField Declaration
+\*---------------------------------------------------------------------------*/
+
+class turbulentMixingLengthFrequencyInletFvPatchScalarField
+:
+ public fixedValueFvPatchScalarField
+{
+ // Private data
+
+ //- Turbulent length scale
+ scalar mixingLength_;
+
+ //- Name of the turbulent kinetic energy field
+ word kName_;
+
+
+public:
+
+ //- Runtime type information
+ TypeName("turbulentMixingLengthFrequencyInlet");
+
+
+ // Constructors
+
+ //- Construct from patch and internal field
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&
+ );
+
+ //- Construct from patch, internal field and dictionary
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&,
+ const dictionary&
+ );
+
+ //- Construct by mapping given
+ // turbulentMixingLengthFrequencyInletFvPatchScalarField
+ // onto a new patch
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField&,
+ const fvPatch&,
+ const DimensionedField<scalar, volMesh>&,
+ const fvPatchFieldMapper&
+ );
+
+ //- Construct as copy
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField&
+ );
+
+ //- Construct and return a clone
+ virtual tmp<fvPatchScalarField> clone() const
+ {
+ return tmp<fvPatchScalarField>
+ (
+ new turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ *this
+ )
+ );
+ }
+
+ //- Construct as copy setting internal field reference
+ turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ const turbulentMixingLengthFrequencyInletFvPatchScalarField&,
+ const DimensionedField<scalar, volMesh>&
+ );
+
+ //- Construct and return a clone setting internal field reference
+ virtual tmp<fvPatchScalarField> clone
+ (
+ const DimensionedField<scalar, volMesh>& iF
+ ) const
+ {
+ return tmp<fvPatchScalarField>
+ (
+ new turbulentMixingLengthFrequencyInletFvPatchScalarField
+ (
+ *this,
+ iF
+ )
+ );
+ }
+
+
+ // Member functions
+
+ //- Update the coefficients associated with the patch field
+ virtual void updateCoeffs();
+
+ //- Write
+ virtual void write(Ostream&) const;
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //
diff --git a/src/turbulenceModels/RAS/incompressible/kEpsilon/kEpsilon.H b/src/turbulenceModels/RAS/incompressible/kEpsilon/kEpsilon.H
index c3383f2d36cbc3ee4f28f64ed566c815df37124f..b0e93d3a47283163386b0f8c0444476e3c1eb16f 100644
--- a/src/turbulenceModels/RAS/incompressible/kEpsilon/kEpsilon.H
+++ b/src/turbulenceModels/RAS/incompressible/kEpsilon/kEpsilon.H
@@ -28,6 +28,20 @@ Class
Description
Standard k-epsilon turbulence model for incompressible flows.
+ The default model coefficients correspond to the following:
+ @verbatim
+ kEpsilonCoeffs
+ {
+ Cmu 0.09;
+ C1 1.44;
+ C2 1.92;
+ C3 -0.33; // only for compressible
+ alphak 1.0; // only for compressible
+ alphaEps 0.76923;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
+
SourceFiles
kEpsilon.C
diff --git a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaSST.H b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaSST.H
index 418b759d240035e193e041a6451ed4d2ccede541..da3c2dc06494295efe762b9cfc7105429e332353 100644
--- a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaSST.H
+++ b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaSST.H
@@ -53,6 +53,26 @@ Description
uncertainty in their origin, range of applicability and that is y+ becomes
sufficiently small blending u_tau in this manner clearly becomes nonsense.
+ The default model coefficients correspond to the following:
+ @verbatim
+ kOmegaSST
+ {
+ Cmu 0.09;
+ alphaK1 0.85034;
+ alphaK2 1.0;
+ alphaOmega1 0.5;
+ alphaOmega2 0.85616;
+ alphah 1.0; // only for compressible
+ beta1 0.075;
+ beta2 0.0828;
+ betaStar 0.09;
+ gamma1 0.5532;
+ gamma2 0.4403;
+ a1 0.31;
+ c1 10.0;
+ }
+ @endverbatim
+
SourceFiles
kOmegaSST.C
kOmegaWallFunctionsI.H
diff --git a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallFunctionsI.H b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallFunctionsI.H
index 3b3a8a59bff1a711d07f6c23c9cb4bbc501d88ff..ab2bcc148e6f34dd211cb428594cbdbfdb92c0ab 100644
--- a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallFunctionsI.H
+++ b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallFunctionsI.H
@@ -87,7 +87,7 @@ Description
omega_[faceCelli] +=
sqrt(k_[faceCelli])
- /(Cmu25*kappa_*y_[faceCelli]);
+ /(Cmu25*kappa_.value()*y_[faceCelli]);
if (yPlus > yPlusLam_)
{
@@ -95,7 +95,7 @@ Description
(nutw[facei] + nuw[facei])
*magFaceGradU[facei]
*Cmu25*sqrt(k_[faceCelli])
- /(kappa_*y_[faceCelli]);
+ /(kappa_.value()*y_[faceCelli]);
}
}
}
diff --git a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallViscosityI.H b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallViscosityI.H
index 3231565d7a38a3cca60601ccad1a11ce12d1fdba..f2667bc675705215b39ab967ec5aee0297d4190c 100644
--- a/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallViscosityI.H
+++ b/src/turbulenceModels/RAS/incompressible/kOmegaSST/kOmegaWallViscosityI.H
@@ -55,7 +55,7 @@ Description
{
nutw[facei] =
nuw[facei]
- *(yPlus*kappa_/log(E_*yPlus) - 1);
+ *(yPlus*kappa_.value()/log(E_.value()*yPlus) - 1);
}
else
{
diff --git a/src/turbulenceModels/RAS/incompressible/realizableKE/realizableKE.H b/src/turbulenceModels/RAS/incompressible/realizableKE/realizableKE.H
index 84b585595346d9ddc1a22324f4f9e675c888afcc..7a38d7e62d51862c763355b2502c86dd1da37fe4 100644
--- a/src/turbulenceModels/RAS/incompressible/realizableKE/realizableKE.H
+++ b/src/turbulenceModels/RAS/incompressible/realizableKE/realizableKE.H
@@ -37,8 +37,20 @@ Description
Jiang Zhu
Computers and Fluids Vol. 24, No. 3, pp. 227-238, 1995
- @verbatim
+ @endverbatim
+ The default model coefficients correspond to the following:
+ @verbatim
+ realizableKE
+ {
+ Cmu 0.09;
+ A0 4.0;
+ C2 1.9;
+ alphak 1.0;
+ alphaEps 0.833333;
+ alphah 1.0; // only for compressible
+ }
+ @endverbatim
SourceFiles
realizableKE.C
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/nonLinearWallFunctionsI.H b/src/turbulenceModels/RAS/incompressible/wallFunctions/nonLinearWallFunctionsI.H
index 07967c87d95bce1fa283e825d7cfd3776b1111c3..f286ad0b67031f29438e8ca3b2b5223100756bc4 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/nonLinearWallFunctionsI.H
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/nonLinearWallFunctionsI.H
@@ -89,7 +89,7 @@ Description
epsilon_[faceCelli] +=
Cmu75*pow(k_[faceCelli], 1.5)
- /(kappa_*y_[patchi][facei]);
+ /(kappa_.value()*y_[patchi][facei]);
if (yPlus > yPlusLam_)
{
@@ -97,7 +97,7 @@ Description
(nutw[facei] + nuw[facei])
*magFaceGradU[facei]
*Cmu25*sqrt(k_[faceCelli])
- /(kappa_*y_[patchi][facei])
+ /(kappa_.value()*y_[patchi][facei])
- (nonlinearStress_[faceCelli] && gradU_[faceCelli]);
}
}
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardRoughWallFunction/nutStandardRoughWallFunctionFvPatchScalarField.C b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardRoughWallFunction/nutStandardRoughWallFunctionFvPatchScalarField.C
index 2f242c1a4feccc66b2f6308ab3828726c5300efb..dcc849510eaf88320a7c7ff1ba8fecde33942028 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardRoughWallFunction/nutStandardRoughWallFunctionFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardRoughWallFunction/nutStandardRoughWallFunctionFvPatchScalarField.C
@@ -123,8 +123,8 @@ void nutStandardRoughWallFunctionFvPatchScalarField::evaluate
const RASModel& rasModel
= db().lookupObject<RASModel>("RASProperties");
- const scalar kappa = rasModel.kappa();
- const scalar E = rasModel.E();
+ const scalar kappa = rasModel.kappa().value();
+ const scalar E = rasModel.E().value();
const scalar yPlusLam = 11.225;
// The reciprical of the distance to the adjacent cell centre.
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardWallFunction/nutStandardWallFunctionFvPatchScalarField.C b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardWallFunction/nutStandardWallFunctionFvPatchScalarField.C
index 3eee19f990f8a3a24f9902158d99882d97fe1d0b..d1ffe669de33f7a20fc0b0e96944de935fe10bbf 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardWallFunction/nutStandardWallFunctionFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutStandardWallFunction/nutStandardWallFunctionFvPatchScalarField.C
@@ -108,9 +108,9 @@ void nutStandardWallFunctionFvPatchScalarField::evaluate
const RASModel& rasModel
= db().lookupObject<RASModel>("RASProperties");
- scalar kappa = rasModel.kappa();
- scalar E = rasModel.E();
- scalar yPlusLam = rasModel.E();
+ scalar kappa = rasModel.kappa().value();
+ scalar E = rasModel.E().value();
+ scalar yPlusLam = rasModel.yPlusLam();
const scalarField& ry = patch().deltaCoeffs();
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutWallFunction/nutWallFunctionFvPatchScalarField.C b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutWallFunction/nutWallFunctionFvPatchScalarField.C
index 12dc46e96d0e8827dbfd0c67a4e3abc3029cfb40..7ec3523fd7dcb6cb994dc9dfb19378d466a1d234 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutWallFunction/nutWallFunctionFvPatchScalarField.C
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/nutWallFunctions/nutWallFunction/nutWallFunctionFvPatchScalarField.C
@@ -100,8 +100,8 @@ void nutWallFunctionFvPatchScalarField::evaluate(const Pstream::commsTypes)
const RASModel& rasModel
= db().lookupObject<RASModel>("RASProperties");
- scalar kappa = rasModel.kappa();
- scalar E = rasModel.E();
+ scalar kappa = rasModel.kappa().value();
+ scalar E = rasModel.E().value();
const scalarField& ry = patch().deltaCoeffs();
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallFunctionsI.H b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallFunctionsI.H
index 52c4b0c0e14491ecadd0d779a0aaf6a0e602dc6d..c5f97fc043e9b1f300505d9828df0f3dda75b5e0 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallFunctionsI.H
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallFunctionsI.H
@@ -88,7 +88,7 @@ Description
epsilon_[faceCelli] +=
Cmu75*pow(k_[faceCelli], 1.5)
- /(kappa_*RASModel::y_[patchi][facei]);
+ /(kappa_.value()*RASModel::y_[patchi][facei]);
if (yPlus > yPlusLam_)
{
@@ -96,7 +96,7 @@ Description
(nutw[facei] + nuw[facei])
*magFaceGradU[facei]
*Cmu25*sqrt(k_[faceCelli])
- /(kappa_*RASModel::y_[patchi][facei]);
+ /(kappa_.value()*RASModel::y_[patchi][facei]);
}
}
}
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallNonlinearViscosityI.H b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallNonlinearViscosityI.H
index d1d3617e9257eaede933e20816429350a5c9d818..05bc8411abbb2417102d939a7188f0e00c70d07a 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallNonlinearViscosityI.H
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallNonlinearViscosityI.H
@@ -55,7 +55,7 @@ Description
if (yPlus > yPlusLam_)
{
nutw[facei] = nuw[facei]
- *(yPlus*kappa_/log(E_*yPlus) - 1);
+ *(yPlus*kappa_.value()/log(E_.value()*yPlus) - 1);
}
else
{
diff --git a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallViscosityI.H b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallViscosityI.H
index 82a47f39b9efb9003dad55847f40d75fb93db1b7..9a7fe62d3e58c88a50ea1100828a48b71307d30d 100644
--- a/src/turbulenceModels/RAS/incompressible/wallFunctions/wallViscosityI.H
+++ b/src/turbulenceModels/RAS/incompressible/wallFunctions/wallViscosityI.H
@@ -55,7 +55,7 @@ Description
{
nutw[facei] =
nuw[facei]
- *(yPlus*kappa_/log(E_*yPlus) - 1);
+ *(yPlus*kappa_.value()/log(E_.value()*yPlus) - 1);
}
else
{
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict
new file mode 100644
index 0000000000000000000000000000000000000000..c7ee598f505d0ffc7c51f394b6ea9292a413890c
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict
@@ -0,0 +1,172 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object blockMeshDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+convertToMeters 0.25e-9;
+
+vertices
+(
+ (0 0 0) //0
+ (15 0 0)
+ (15 3 0)
+ (0 3 0)
+ (0 0 12)
+ (15 0 12)
+ (15 3 12)
+ (0 3 12) //7
+ (22 0 0)
+ (22 3 0)
+ (22 0 12)
+ (22 3 12) //11
+ (31 0 0)
+ (31 3 0)
+ (31 0 12)
+ (31 3 12) //15
+ (20 9 0)
+ (17 9 0)
+ (20 9 12)
+ (17 9 12) //19
+ (0 9 0)
+ (0 9 12) //21
+ (31 9 0)
+ (31 9 12) //23
+ (17 18 0)
+ (0 18 0)
+ (17 18 12)
+ (0 18 12) //27
+ (31 18 0)
+ (20 18 0)
+ (31 18 12)
+ (20 18 12) //31
+ (17 21 0)
+ (0 21 0)
+ (17 21 12)
+ (0 21 12) //35
+ (31 21 0)
+ (20 21 0)
+ (31 21 12)
+ (20 21 12) //39
+ (17 25 0)
+ (0 25 0)
+ (17 25 12)
+ (0 25 12) // 43
+ (31 25 0)
+ (20 25 0)
+ (31 25 12)
+ (20 25 12) // 47
+);
+
+blocks
+(
+ hex (0 1 2 3 4 5 6 7) bottomWall (15 3 6) simpleGrading (1 1 1) //1
+ hex (1 8 9 2 5 10 11 6) bottomWall (3 3 6) simpleGrading (1 1 1) //2
+ hex (2 9 16 17 6 11 18 19) bottomWall (3 6 6) simpleGrading (1 1 1) //3
+ hex (8 12 13 9 10 14 15 11) bottomWall (9 3 6) simpleGrading (1 1 1) //4
+ hex (3 2 17 20 7 6 19 21) liquid (15 6 6) simpleGrading (1 1 1) //5
+ hex (20 17 24 25 21 19 26 27) liquid (15 9 6) simpleGrading (1 1 1) //6
+ hex (25 24 32 33 27 26 34 35) liquid (15 3 6) simpleGrading (1 1 1) //6A
+ hex (17 16 29 24 19 18 31 26) liquid (3 9 6) simpleGrading (1 1 1) //7
+ hex (16 22 28 29 18 23 30 31) liquid (9 9 6) simpleGrading (1 1 1) //8
+ hex (29 28 36 37 31 30 38 39) liquid (9 3 6) simpleGrading (1 1 1) //8A
+ hex (9 13 22 16 11 15 23 18) liquid (9 6 6) simpleGrading (1 1 1) //9
+ hex (33 32 40 41 35 34 42 43) topWall (15 3 6) simpleGrading (1 1 1) //10
+ hex (32 37 45 40 34 39 47 42) topWall (3 3 6) simpleGrading (1 1 1) //11
+ hex (24 29 37 32 26 31 39 34) topWall (3 3 6) simpleGrading (1 1 1) //12
+ hex (37 36 44 45 39 38 46 47) topWall (9 3 6) simpleGrading (1 1 1) //13
+);
+
+patches
+(
+ cyclic
+ periodicX
+ (
+ (0 4 7 3)
+ (3 7 21 20)
+ (20 21 27 25)
+ (25 27 35 33)
+ (33 35 43 41)
+ (12 13 15 14)
+ (13 22 23 15)
+ (22 28 30 23)
+ (28 36 38 30)
+ (36 44 46 38)
+ )
+
+ cyclic
+ periodicZ
+ (
+ (0 3 2 1)
+ (1 2 9 8)
+ (8 9 13 12)
+ (2 17 16 9)
+ (2 3 20 17)
+ (9 16 22 13)
+ (17 20 25 24)
+ (16 29 28 22)
+ (16 17 24 29)
+ (24 25 33 32)
+ (28 29 37 36)
+ (32 33 41 40)
+ (36 37 45 44)
+ (32 40 45 37)
+ (24 32 37 29)
+ (4 5 6 7)
+ (5 10 11 6)
+ (10 14 15 11)
+ (6 11 18 19)
+ (7 6 19 21)
+ (11 15 23 18)
+ (19 26 27 21)
+ (18 23 30 31)
+ (18 31 26 19)
+ (26 34 35 27)
+ (30 38 39 31)
+ (34 42 43 35)
+ (38 46 47 39)
+ (34 39 47 42)
+ (26 31 39 34)
+ )
+
+ wall
+ outerBoundaryBottom
+ (
+ (0 1 5 4)
+ (1 8 10 5)
+ (8 12 14 10)
+ )
+
+ wall
+ outerBoundaryTop
+ (
+ (40 41 43 42)
+ (44 45 47 46)
+ (40 42 47 45)
+ )
+);
+
+mergePatchPairs
+(
+);
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary
new file mode 100644
index 0000000000000000000000000000000000000000..eaeb38f09e82e1b87d50473c0f179baa840d4791
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary
@@ -0,0 +1,48 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class polyBoundaryMesh;
+ location "constant/polyMesh";
+ object boundary;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+4
+(
+ periodicX
+ {
+ type cyclic;
+ nFaces 288;
+ startFace 10710;
+ featureCos 0.9;
+ }
+ periodicZ
+ {
+ type cyclic;
+ nFaces 1296;
+ startFace 10998;
+ featureCos 0.9;
+ }
+ outerBoundaryBottom
+ {
+ type wall;
+ nFaces 162;
+ startFace 12294;
+ }
+ outerBoundaryTop
+ {
+ type wall;
+ nFaces 162;
+ startFace 12456;
+ }
+)
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones
new file mode 100644
index 0000000000000000000000000000000000000000..80eac3fa56f8f78d6e37bd9c2b03eb79220522b9
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones
@@ -0,0 +1,3939 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class regIOobject;
+ location "constant/polyMesh";
+ object cellZones;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+3
+(
+bottomWall
+{
+ type cellZone;
+cellLabels List<label>
+594
+(
+0
+1
+2
+3
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+)
+;
+}
+
+liquid
+{
+ type cellZone;
+cellLabels List<label>
+2754
+(
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+;
+}
+
+topWall
+{
+ type cellZone;
+cellLabels List<label>
+540
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+)
+;
+}
+)
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/faces b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/faces
new file mode 100644
index 0000000000000000000000000000000000000000..722effb830a78a45707b01dad7d0843688de0aa1
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/faces
@@ -0,0 +1,12642 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class faceList;
+ location "constant/polyMesh";
+ object faces;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
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+)
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/neighbour b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/neighbour
new file mode 100644
index 0000000000000000000000000000000000000000..7369bab536991ce17228dd88aa931dce419f53f2
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/neighbour
@@ -0,0 +1,10735 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class labelList;
+ note "nPoints: 4900 nCells: 3888 nFaces: 12618 nInternalFaces: 10710";
+ location "constant/polyMesh";
+ object neighbour;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
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+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/owner b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/owner
new file mode 100644
index 0000000000000000000000000000000000000000..bc4ba2f8e148d387cd3578cec2e01c1de00ec787
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/owner
@@ -0,0 +1,12643 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class labelList;
+ note "nPoints: 4900 nCells: 3888 nFaces: 12618 nInternalFaces: 10710";
+ location "constant/polyMesh";
+ object owner;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
+12618
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+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/points b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/points
new file mode 100644
index 0000000000000000000000000000000000000000..281433e4a7158f0a2b5144511cb03796969396cf
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/points
@@ -0,0 +1,4924 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: dev |
+| \\ / A nd | Web: http://www.OpenFOAM.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+ version 2.0;
+ format ascii;
+ class vectorField;
+ location "constant/polyMesh";
+ object points;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
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+(7.138888889e-09 5.583333333e-09 2e-09)
+(7.444444444e-09 5.583333333e-09 2e-09)
+(7.75e-09 5.583333333e-09 2e-09)
+(5.305555556e-09 5.916666667e-09 2e-09)
+(5.611111111e-09 5.916666667e-09 2e-09)
+(5.916666667e-09 5.916666667e-09 2e-09)
+(6.222222222e-09 5.916666667e-09 2e-09)
+(6.527777778e-09 5.916666667e-09 2e-09)
+(6.833333333e-09 5.916666667e-09 2e-09)
+(7.138888889e-09 5.916666667e-09 2e-09)
+(7.444444444e-09 5.916666667e-09 2e-09)
+(7.75e-09 5.916666667e-09 2e-09)
+(5.305555556e-09 6.25e-09 2e-09)
+(5.611111111e-09 6.25e-09 2e-09)
+(5.916666667e-09 6.25e-09 2e-09)
+(6.222222222e-09 6.25e-09 2e-09)
+(6.527777778e-09 6.25e-09 2e-09)
+(6.833333333e-09 6.25e-09 2e-09)
+(7.138888889e-09 6.25e-09 2e-09)
+(7.444444444e-09 6.25e-09 2e-09)
+(7.75e-09 6.25e-09 2e-09)
+(5.305555556e-09 5.583333333e-09 2.5e-09)
+(5.611111111e-09 5.583333333e-09 2.5e-09)
+(5.916666667e-09 5.583333333e-09 2.5e-09)
+(6.222222222e-09 5.583333333e-09 2.5e-09)
+(6.527777778e-09 5.583333333e-09 2.5e-09)
+(6.833333333e-09 5.583333333e-09 2.5e-09)
+(7.138888889e-09 5.583333333e-09 2.5e-09)
+(7.444444444e-09 5.583333333e-09 2.5e-09)
+(7.75e-09 5.583333333e-09 2.5e-09)
+(5.305555556e-09 5.916666667e-09 2.5e-09)
+(5.611111111e-09 5.916666667e-09 2.5e-09)
+(5.916666667e-09 5.916666667e-09 2.5e-09)
+(6.222222222e-09 5.916666667e-09 2.5e-09)
+(6.527777778e-09 5.916666667e-09 2.5e-09)
+(6.833333333e-09 5.916666667e-09 2.5e-09)
+(7.138888889e-09 5.916666667e-09 2.5e-09)
+(7.444444444e-09 5.916666667e-09 2.5e-09)
+(7.75e-09 5.916666667e-09 2.5e-09)
+(5.305555556e-09 6.25e-09 2.5e-09)
+(5.611111111e-09 6.25e-09 2.5e-09)
+(5.916666667e-09 6.25e-09 2.5e-09)
+(6.222222222e-09 6.25e-09 2.5e-09)
+(6.527777778e-09 6.25e-09 2.5e-09)
+(6.833333333e-09 6.25e-09 2.5e-09)
+(7.138888889e-09 6.25e-09 2.5e-09)
+(7.444444444e-09 6.25e-09 2.5e-09)
+(7.75e-09 6.25e-09 2.5e-09)
+(5.305555556e-09 5.583333333e-09 3e-09)
+(5.611111111e-09 5.583333333e-09 3e-09)
+(5.916666667e-09 5.583333333e-09 3e-09)
+(6.222222222e-09 5.583333333e-09 3e-09)
+(6.527777778e-09 5.583333333e-09 3e-09)
+(6.833333333e-09 5.583333333e-09 3e-09)
+(7.138888889e-09 5.583333333e-09 3e-09)
+(7.444444444e-09 5.583333333e-09 3e-09)
+(7.75e-09 5.583333333e-09 3e-09)
+(5.305555556e-09 5.916666667e-09 3e-09)
+(5.611111111e-09 5.916666667e-09 3e-09)
+(5.916666667e-09 5.916666667e-09 3e-09)
+(6.222222222e-09 5.916666667e-09 3e-09)
+(6.527777778e-09 5.916666667e-09 3e-09)
+(6.833333333e-09 5.916666667e-09 3e-09)
+(7.138888889e-09 5.916666667e-09 3e-09)
+(7.444444444e-09 5.916666667e-09 3e-09)
+(7.75e-09 5.916666667e-09 3e-09)
+(5.305555556e-09 6.25e-09 3e-09)
+(5.611111111e-09 6.25e-09 3e-09)
+(5.916666667e-09 6.25e-09 3e-09)
+(6.222222222e-09 6.25e-09 3e-09)
+(6.527777778e-09 6.25e-09 3e-09)
+(6.833333333e-09 6.25e-09 3e-09)
+(7.138888889e-09 6.25e-09 3e-09)
+(7.444444444e-09 6.25e-09 3e-09)
+(7.75e-09 6.25e-09 3e-09)
+)
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/controlDict b/tutorials/gnemdFoam/constrictedChannel/system/controlDict
new file mode 100644
index 0000000000000000000000000000000000000000..e503755148169b8713564a4abf5fdbf7ee790a4e
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/controlDict
@@ -0,0 +1,55 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.5 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object controlDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+startFrom startTime;
+
+startTime 0;
+
+stopAt endTime;
+
+endTime 8e-11;
+
+deltaT 1e-14;
+
+writeControl runTime;
+
+writeInterval 2e-12;
+
+purgeWrite 0;
+
+writeFormat ascii;
+
+writePrecision 12;
+
+writeCompression uncompressed;
+
+timeFormat general;
+
+timePrecision 6;
+
+runTimeModifiable yes;
+
+adjustTimeStep no;
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/fvSchemes b/tutorials/gnemdFoam/constrictedChannel/system/fvSchemes
new file mode 100644
index 0000000000000000000000000000000000000000..8504e0fd45187a8698a014b6428e758d6b408424
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/fvSchemes
@@ -0,0 +1,67 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object fvSchemes;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+ddtSchemes
+{
+ default Euler;
+}
+
+gradSchemes
+{
+ default Gauss linear;
+ grad(p) Gauss linear;
+}
+
+divSchemes
+{
+ default none;
+ div(phi,U) Gauss linear;
+}
+
+laplacianSchemes
+{
+ default none;
+ laplacian(nu,U) Gauss linear corrected;
+ laplacian(1|A(U),p) Gauss linear corrected;
+}
+
+interpolationSchemes
+{
+ default linear;
+ interpolate(HbyA) linear;
+}
+
+snGradSchemes
+{
+ default corrected;
+}
+
+fluxRequired
+{
+ default no;
+ p;
+}
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/fvSolution b/tutorials/gnemdFoam/constrictedChannel/system/fvSolution
new file mode 100644
index 0000000000000000000000000000000000000000..c85c7b791bf5766697f1b4c93699a69792329295
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/fvSolution
@@ -0,0 +1,40 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object fvSolution;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+solvers
+{
+ p ICCG 1e-06 0;
+ U BICCG 1e-05 0;
+}
+
+PISO
+{
+ nCorrectors 2;
+ nNonOrthogonalCorrectors 0;
+ pRefCell 0;
+ pRefValue 0;
+}
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/mdSolution b/tutorials/gnemdFoam/constrictedChannel/system/mdSolution
new file mode 100644
index 0000000000000000000000000000000000000000..c72bb260facf92c9cacb0cc02e4f7679d0e35926
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/mdSolution
@@ -0,0 +1,29 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object mdSolution;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+integrationMethod verletLeapfrog;
+
+potentialEnergyLimit 5.256e-20;
+
+// ************************************************************************* //
\ No newline at end of file
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/molConfigDict b/tutorials/gnemdFoam/constrictedChannel/system/molConfigDict
new file mode 100644
index 0000000000000000000000000000000000000000..440ce73b29ffac8b6f394df78caf110834cc1769
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/molConfigDict
@@ -0,0 +1,74 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object molConfigDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// Subdictionaries specifying the contents of zones
+
+// Euler angles, expressed in degrees as phi, theta, psi, see http://mathworld.wolfram.com/EulerAngles.html
+
+bottomWall
+{
+ massDensity 1220.0;
+ temperature 300.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (0.0 0.0 0.0);
+ id Ar;
+ mass 6.63352033e-26;
+ latticeStructure FCC;
+ anchor (1.05e-9 3.18e-9 2.87e-9);
+ anchorSpecifies molecule;
+ tethered yes;
+ orientationAngles (30 0 0);
+}
+
+liquid
+{
+ massDensity 1100.0;
+ temperature 250.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (245.0 0.0 0.0);
+ id Ne;
+ mass 3.350996347e-26;
+ latticeStructure SC;
+ anchor (1.05e-9 3.18e-9 2.87e-9);
+ anchorSpecifies molecule;
+ tethered no;
+ orientationAngles (45 0 0);
+}
+
+topWall
+{
+ massDensity 1220.0;
+ temperature 200.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (0.0 0.0 0.0);
+ id Ar;
+ mass 6.63352033e-26;
+ latticeStructure BCC;
+ anchor (1.05e-9 3.18e-9 2.87e-9);
+ anchorSpecifies corner;
+ tethered yes;
+ orientationAngles (0 0 0);
+}
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/constrictedChannel/system/potentialDict b/tutorials/gnemdFoam/constrictedChannel/system/potentialDict
new file mode 100644
index 0000000000000000000000000000000000000000..f50e952c9c9481538347e939d90e71a13d484889
--- /dev/null
+++ b/tutorials/gnemdFoam/constrictedChannel/system/potentialDict
@@ -0,0 +1,148 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object potentials;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// Subdictionaries specifying types of intermolecular potential.
+// Sub-sub dictionaries specify the potentials themselves.
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// Removal order
+
+// This is the order in which to remove overlapping pairs if more than one
+// type of molecule is present. The most valuable molecule type is at the
+// right hand end, the molecule that will be removed 1st is 1st on the list.
+// Not all types need to be present, a molecule that is not present is
+// automatically less valuable than any on the list. For molecules of the
+// same type there is no control over which is removed.
+
+removalOrder 1 (Ar);
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// Pair potentials
+
+// If there are r different type of molecules, and a pair force is required
+// between all combinations, then there are C = r(r+1)/2 combinations,
+// i.e. for r = {1,2,3,4}, C = {1,3,6,10} (sum of triangular numbers).
+
+// Pair potentials are specified by the combinaition of their ids,
+// for MOLA and MOLB, "MOLA-MOLB" OR "MOLB-MOLA" is acceptable
+// (strictly OR, both or neither will thrown an error)
+
+pair
+{
+ Ar-Ar
+ {
+ pairPotential maitlandSmith;
+ rCut 1.0e-9;
+ rMin 0.15e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 7.5;
+ rm 0.3756e-9;
+ epsilon 1.990108438e-21;
+ }
+ energyScalingFunction doubleSigmoid;
+ doubleSigmoidCoeffs
+ {
+ shift1 0.9e-9;
+ scale1 0.3e11;
+ shift2 0.97e-9;
+ scale2 1.2e11;
+ }
+ writeTables yes;
+ }
+
+ Ar-Ne
+ {
+ pairPotential maitlandSmith;
+ rCut 0.9e-9;
+ rMin 0.1e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 4;
+ rm 0.348e-9;
+ epsilon 8.765026657e-22;
+ }
+ energyScalingFunction shiftedForce;
+ writeTables yes;
+ }
+
+ Ne-Ne
+ {
+ pairPotential maitlandSmith;
+ rCut 0.8e-9;
+ rMin 0.1e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 5;
+ rm 0.30739e-9;
+ epsilon 5.813260729e-22;
+ }
+ energyScalingFunction shiftedForce;
+ writeTables yes;
+ }
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// Tethering Potentials
+
+tether
+{
+ Ar
+ {
+ tetherPotential restrainedHarmonicSpring;
+ restrainedHarmonicSpringCoeffs
+ {
+ springConstant 0.0277;
+ rR 1.2e-9;
+ }
+ }
+
+ Ne
+ {
+ tetherPotential harmonicSpring;
+ harmonicSpringCoeffs
+ {
+ springConstant 0.0277;
+ }
+ }
+}
+
+// ************************************************************************* //
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// External Forces
+
+// Bulk external forces (namely gravity) will be specified as forces rather
+// than potentials to allow their direction to be controlled.
+
+external
+{
+ gravity (0 0 0);
+}
diff --git a/tutorials/gnemdFoam/nanoNozzle/constant/polyMesh/blockMeshDict b/tutorials/gnemdFoam/nanoNozzle/constant/polyMesh/blockMeshDict
new file mode 100644
index 0000000000000000000000000000000000000000..22808bd6ad59b93935e133f4b23cf17062510fa3
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/constant/polyMesh/blockMeshDict
@@ -0,0 +1,155 @@
+ /*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object blockMeshDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+convertToMeters 3e-9;
+
+vertices
+(
+ (0 0 0)
+ (3.5 0 0)
+ (3.5 3 0)
+ (0 3 0)
+ (0 0 3)
+ (3.5 0 3)
+ (3.5 3 3)
+ (0 3 3)
+ (7.5 1 0.5)
+ (7.5 2 0.5)
+ (7.5 1 2.5)
+ (7.5 2 2.5)
+ (10 1 0.5)
+ (10 2 0.5)
+ (10 1 2.5)
+ (10 2 2.5)
+ (11.5 0.5 -0.5)
+ (11.5 2.5 -0.5)
+ (11.5 0.5 3.5)
+ (11.5 2.5 3.5)
+ (16 0.5 -0.5)
+ (16 2.5 -0.5)
+ (16 0.5 3.5)
+ (16 2.5 3.5)
+);
+
+blocks
+(
+ hex (0 1 2 3 4 5 6 7) sectionA (16 15 15) simpleGrading (1 1 1)
+ hex (1 8 9 2 5 10 11 6) sectionA (16 15 15) simpleGrading (0.4 1 1)
+ hex (8 12 13 9 10 14 15 11) sectionB (16 15 15) simpleGrading (1 1 1)
+ hex (12 16 17 13 14 18 19 15) sectionC (11 15 15) simpleGrading (2.8 1 1)
+ hex (16 20 21 17 18 22 23 19) sectionC (16 15 15) simpleGrading (1 1 1)
+);
+
+edges
+(
+ simpleSpline 12 16
+ (
+ (10.375 0.875 0.4)
+ (10.75 0.75 0)
+ (11.125 0.625 -0.4)
+ )
+
+ simpleSpline 14 18
+ (
+ (10.375 0.875 2.6)
+ (10.75 0.75 3)
+ (11.125 0.625 3.4)
+ )
+
+ simpleSpline 15 19
+ (
+ (10.375 2.125 2.6)
+ (10.75 2.25 3)
+ (11.125 2.375 3.4)
+ )
+
+ simpleSpline 13 17
+ (
+ (10.375 2.125 0.4)
+ (10.75 2.25 0)
+ (11.125 2.375 -0.4)
+ )
+);
+
+patches
+(
+ patch
+ sectionAEnd
+ (
+ (0 4 7 3)
+ )
+
+ patch
+ sectionCEnd
+ (
+ (20 21 23 22)
+ )
+
+ wall
+ front
+ (
+ (0 1 5 4)
+ (1 8 10 5)
+ (8 12 14 10)
+ (12 16 18 14)
+ (16 20 22 18)
+ )
+
+ wall
+ back
+ (
+ (2 3 7 6)
+ (2 6 11 9)
+ (9 11 15 13)
+ (13 15 19 17)
+ (17 19 23 21)
+ )
+
+ wall
+ top
+ (
+ (4 5 6 7)
+ (5 10 11 6)
+ (10 14 15 11)
+ (14 18 19 15)
+ (18 22 23 19)
+ )
+
+ wall
+ bottom
+ (
+ (0 3 2 1)
+ (1 2 9 8)
+ (8 9 13 12)
+ (12 13 17 16)
+ (16 17 21 20)
+ )
+);
+
+mergePatchPairs
+(
+);
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/controlDict b/tutorials/gnemdFoam/nanoNozzle/system/controlDict
new file mode 100644
index 0000000000000000000000000000000000000000..9149e8779f7fef93eed052443f147a9a5f89fc45
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/controlDict
@@ -0,0 +1,55 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.5 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object controlDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+startFrom startTime;
+
+startTime 0;
+
+stopAt endTime;
+
+endTime 3e-11;
+
+deltaT 1e-14;
+
+writeControl runTime;
+
+writeInterval 1e-12;
+
+purgeWrite 0;
+
+writeFormat ascii;
+
+writePrecision 12;
+
+writeCompression uncompressed;
+
+timeFormat general;
+
+timePrecision 6;
+
+runTimeModifiable yes;
+
+adjustTimeStep no;
+
+// ************************************************************************* //
diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/decomposeParDict b/tutorials/gnemdFoam/nanoNozzle/system/decomposeParDict
similarity index 91%
rename from tutorials/mdEquilibrationFoam/periodicCube/system/decomposeParDict
rename to tutorials/gnemdFoam/nanoNozzle/system/decomposeParDict
index 1678f7f1b22a8fa0690862420bcb8668cb274c98..d99d81ea7ee08ddef9b5602c196622fb3c84b525 100644
--- a/tutorials/mdEquilibrationFoam/periodicCube/system/decomposeParDict
+++ b/tutorials/gnemdFoam/nanoNozzle/system/decomposeParDict
@@ -23,13 +23,13 @@ FoamFile
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-numberOfSubdomains 2;
+numberOfSubdomains 4;
-method simple;
+method metis;
simpleCoeffs
{
- n (2 1 1);
+ n (4 1 1);
delta 0.001;
}
@@ -47,11 +47,7 @@ metisCoeffs
1
1
1
- 4
1
- 5
- 1
- 2
);
}
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/fvSchemes b/tutorials/gnemdFoam/nanoNozzle/system/fvSchemes
new file mode 100644
index 0000000000000000000000000000000000000000..8504e0fd45187a8698a014b6428e758d6b408424
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/fvSchemes
@@ -0,0 +1,67 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object fvSchemes;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+ddtSchemes
+{
+ default Euler;
+}
+
+gradSchemes
+{
+ default Gauss linear;
+ grad(p) Gauss linear;
+}
+
+divSchemes
+{
+ default none;
+ div(phi,U) Gauss linear;
+}
+
+laplacianSchemes
+{
+ default none;
+ laplacian(nu,U) Gauss linear corrected;
+ laplacian(1|A(U),p) Gauss linear corrected;
+}
+
+interpolationSchemes
+{
+ default linear;
+ interpolate(HbyA) linear;
+}
+
+snGradSchemes
+{
+ default corrected;
+}
+
+fluxRequired
+{
+ default no;
+ p;
+}
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/fvSolution b/tutorials/gnemdFoam/nanoNozzle/system/fvSolution
new file mode 100644
index 0000000000000000000000000000000000000000..c85c7b791bf5766697f1b4c93699a69792329295
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/fvSolution
@@ -0,0 +1,40 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object fvSolution;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+solvers
+{
+ p ICCG 1e-06 0;
+ U BICCG 1e-05 0;
+}
+
+PISO
+{
+ nCorrectors 2;
+ nNonOrthogonalCorrectors 0;
+ pRefCell 0;
+ pRefValue 0;
+}
+
+
+// ************************************************************************* //
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/mdSolution b/tutorials/gnemdFoam/nanoNozzle/system/mdSolution
new file mode 100644
index 0000000000000000000000000000000000000000..c72bb260facf92c9cacb0cc02e4f7679d0e35926
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/mdSolution
@@ -0,0 +1,29 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object mdSolution;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+integrationMethod verletLeapfrog;
+
+potentialEnergyLimit 5.256e-20;
+
+// ************************************************************************* //
\ No newline at end of file
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/molConfigDict b/tutorials/gnemdFoam/nanoNozzle/system/molConfigDict
new file mode 100644
index 0000000000000000000000000000000000000000..5649765dda3d59ef30ff2f9ef0998dbe1bad6fa0
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/molConfigDict
@@ -0,0 +1,75 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object molConfigDict;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// Subdictionaries specifying the contents of zones - for the moment have a single species in each block - move to mixed
+
+// Euler angles, expressed in degrees as phi, theta, psi, see http://mathworld.wolfram.com/EulerAngles.html
+
+sectionA
+{
+ massDensity 1220.0;
+ temperature 300.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (-250.0 0.0 0.0);
+ id Ar;
+ mass 6.63352033e-26;
+ latticeStructure SC;
+ anchor (0.0 0.0 0.0);
+ anchorSpecifies molecule;
+ tethered no;
+ orientationAngles (0 0 0);
+}
+
+sectionB
+{
+ massDensity 1220.0;
+ temperature 300.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (-250.0 0.0 0.0);
+ id Ne;
+ mass 3.350917e-26;
+ latticeStructure SC;
+ anchor (0.0 0.0 0.0);
+ anchorSpecifies molecule;
+ tethered no;
+ orientationAngles (0 0 0);
+}
+
+sectionC
+{
+ massDensity 1220.0;
+ temperature 300.0;
+ velocityDistribution maxwellian;
+ bulkVelocity (-250.0 0.0 0.0);
+ id Ar;
+ mass 6.63352033e-26;
+ latticeStructure SC;
+ anchor (0.0 0.0 0.0);
+ anchorSpecifies molecule;
+ tethered no;
+ orientationAngles (0 0 0);
+}
+
+// ************************************************************************* //
+
\ No newline at end of file
diff --git a/tutorials/gnemdFoam/nanoNozzle/system/potentialDict b/tutorials/gnemdFoam/nanoNozzle/system/potentialDict
new file mode 100644
index 0000000000000000000000000000000000000000..3de4c5985896d6f86776e2157a6420af31e5c97a
--- /dev/null
+++ b/tutorials/gnemdFoam/nanoNozzle/system/potentialDict
@@ -0,0 +1,113 @@
+/*---------------------------------------------------------------------------*\
+| ========= | |
+| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
+| \\ / O peration | Version: 1.3 |
+| \\ / A nd | Web: http://www.openfoam.org |
+| \\/ M anipulation | |
+\*---------------------------------------------------------------------------*/
+
+FoamFile
+{
+ version 2.0;
+ format ascii;
+
+ root "";
+ case "";
+ instance "";
+ local "";
+
+ class dictionary;
+ object potentials;
+}
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// Subdictionaries specifying types of intermolecular potential.
+// Sub-sub dictionaries specify the potentials themselves.
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// Removal order
+
+// This is the order in which to remove overlapping pairs if more than one
+// type of molecule is present. The most valuable molecule type is at the
+// right hand end, the molecule that will be removed 1st is 1st on the list.
+// Not all types need to be present, a molecule that is not present is
+// automatically less valuable than any on the list. For molecules of the
+// same type there is no control over which is removed.
+
+removalOrder 1 (Ar);
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+// Pair potentials
+
+// If there are r different type of molecules, and a pair force is required
+// between all combinations, then there are C = r(r+1)/2 combinations,
+// i.e. for r = {1,2,3,4}, C = {1,3,6,10} (sum of triangular numbers).
+
+// Pair potentials are specified by the combinaition of their ids,
+// for MOLA and MOLB, "MOLA-MOLB" OR "MOLB-MOLA" is acceptable
+// (strictly OR, both or neither will thrown an error)
+
+pair
+{
+ Ar-Ar
+ {
+ pairPotential maitlandSmith;
+ rCut 1.0e-9;
+ rMin 0.15e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 7.5;
+ rm 0.3756e-9;
+ epsilon 1.990108438e-21;
+ }
+ energyScalingFunction doubleSigmoid;
+ doubleSigmoidCoeffs
+ {
+ shift1 0.9e-9;
+ scale1 0.3e11;
+ shift2 0.97e-9;
+ scale2 1.2e11;
+ }
+ writeTables yes;
+ }
+
+ Ar-Ne
+ {
+ pairPotential maitlandSmith;
+ rCut 0.9e-9;
+ rMin 0.1e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 4;
+ rm 0.348e-9;
+ epsilon 8.765026657e-22;
+ }
+ energyScalingFunction shiftedForce;
+ writeTables yes;
+ }
+
+ Ne-Ne
+ {
+ pairPotential maitlandSmith;
+ rCut 0.8e-9;
+ rMin 0.1e-9;
+ dr 5e-14;
+ maitlandSmithCoeffs
+ {
+ m 13.0;
+ gamma 5;
+ rm 0.30739e-9;
+ epsilon 5.813260729e-22;
+ }
+ energyScalingFunction shiftedForce;
+ writeTables yes;
+ }
+}
+
+
+// ************************************************************************* //
diff --git a/tutorials/mdEquilibrationFoam/periodicCube/Allrun b/tutorials/mdEquilibrationFoam/periodicCube/Allrun
deleted file mode 100755
index 1960716ea2235f8507db8493beeeb85c24684aa6..0000000000000000000000000000000000000000
--- a/tutorials/mdEquilibrationFoam/periodicCube/Allrun
+++ /dev/null
@@ -1,10 +0,0 @@
-#!/bin/sh
-# Source tutorial run functions
-. $WM_PROJECT_DIR/bin/tools/RunFunctions
-
-# Get application name from directory
-application="mdEquilibrationFoam"
-
-runApplication blockMesh
-runApplication molConfig
-runApplication $application
diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/controlDict b/tutorials/mdEquilibrationFoam/periodicCube/system/controlDict
index c3205b3ad1467e74f631cddba96f1537124cf22b..d46f5cef1ed0a157e8d8a64dadc29b89dfcb5018 100644
--- a/tutorials/mdEquilibrationFoam/periodicCube/system/controlDict
+++ b/tutorials/mdEquilibrationFoam/periodicCube/system/controlDict
@@ -34,7 +34,7 @@ deltaT 1e-14;
writeControl runTime;
-writeInterval 5e-11;
+writeInterval 5e-12;
purgeWrite 0;
diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution b/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution
index 681963175de629fcb9ebab3a3a3ebd0b5893e716..c72bb260facf92c9cacb0cc02e4f7679d0e35926 100644
--- a/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution
+++ b/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution
@@ -26,6 +26,4 @@ integrationMethod verletLeapfrog;
potentialEnergyLimit 5.256e-20;
-guardRadius 0;
-
// ************************************************************************* //
\ No newline at end of file
diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict b/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict
index 78fa1c77465f435999e8df2b11c6388c64fa3b6b..f4d27d298b0f82c26d5dd86fc1be3a153f1fa708 100644
--- a/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict
+++ b/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict
@@ -22,7 +22,7 @@ FoamFile
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-// Subdictionaries specifying types of intermoleular potential.
+// Subdictionaries specifying types of intermolecular potential.
// Sub-sub dictionaries specify the potentials themselves.
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -52,14 +52,24 @@ pair
{
Ar-Ar
{
- potentialType maitlandSmithTabulated;
- m 13.0;
- gamma 7.5;
- rm 0.3756e-9;
- epsilon 1.990108438e-21;
- rCut 1.0e-9;
+ pairPotential azizChen;
+ rCut 1.2e-9;
rMin 0.15e-9;
dr 2e-14;
+ azizChenCoeffs
+ {
+ epsilon 1.97742255e-21;
+ rm 3.759e-10;
+ A 0.9502720e7;
+ alpha 16.345655;
+ C6 1.0914254;
+ C8 0.6002595;
+ C10 0.3700113;
+ D 1.4;
+ gamma 2.0;
+ }
+ energyScalingFunction noScaling;
+ writeTables yes;
}
}
@@ -70,8 +80,12 @@ tether
{
Ar
{
- potentialType harmonicSpring;
- springConstant 0.0277;
+ tetherPotential restrainedHarmonicSpring;
+ restrainedHarmonicSpringCoeffs
+ {
+ springConstant 0.0277;
+ rR 1.2e-9;
+ }
}
}
diff --git a/tutorials/rhoSonicFoam/shockTube/system/sampleDict b/tutorials/rhoSonicFoam/shockTube/system/sampleDict
index 7c59b17bef976ce75dd5332ad5864b66ad030c28..95b819ee7496589ac0237a71a1c7bad9789fe3fd 100644
--- a/tutorials/rhoSonicFoam/shockTube/system/sampleDict
+++ b/tutorials/rhoSonicFoam/shockTube/system/sampleDict
@@ -25,13 +25,14 @@ FoamFile
interpolationScheme cellPoint;
-writeFormat raw;
+setFormat raw;
-sampleSets
+sets
(
- uniform
+ data
{
- name data;
+ type uniform;
+
axis x;
start (-4.995 0 0);
end (4.995 0 0);
@@ -39,6 +40,9 @@ sampleSets
}
);
+surfaces
+();
+
fields
(
T
diff --git a/tutorials/solidDisplacementFoam/plateHole/system/sampleDict b/tutorials/solidDisplacementFoam/plateHole/system/sampleDict
index adf21bd6cf68ae63e3563628f966aaf7cf248610..056f0894fff493ce56989f8246ef780cc677197e 100644
--- a/tutorials/solidDisplacementFoam/plateHole/system/sampleDict
+++ b/tutorials/solidDisplacementFoam/plateHole/system/sampleDict
@@ -25,13 +25,13 @@ FoamFile
interpolationScheme cellPoint;
-writeFormat raw;
+setFormat raw;
-sampleSets
+sets
(
- uniform
+ leftPatch
{
- name leftPatch;
+ type uniform;
axis y;
start (0 0.5 0.25);
end (0 2 0.25);
@@ -39,10 +39,12 @@ sampleSets
}
);
-fields
+surfaces
+();
+
+fields
(
sigmaxx
);
-
// ************************************************************************* //