Merge branch 'master' of ssh://noisy/home/noisy3/OpenFOAM/OpenFOAM-dev

applications/solvers/molecularDynamics/gnemdFoam/Make/files

-gnemdFoam.C
-
-EXE = $(FOAM_APPBIN)/gnemdFoam

applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options

 EXE_INC = \
     -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
     -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
+    -I$(LIB_SRC)/lagrangian/molecularDynamics/molecularMeasurements/lnInclude \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/lagrangian/basic/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude
@@ -10,4 +11,6 @@ EXE_LIBS = \
     -lfiniteVolume \
     -llagrangian \
     -lmolecule \
-    -lpotential
+    -lpotential \
+    -lmolecularMeasurements
+

applications/solvers/molecularDynamics/mdEquilibrationFoam/mdEquilibrationFoam.C

@@ -23,7 +23,7 @@ License
     Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
 
 Application
-    mdEquilibrationFOAM
+    mdEquilibrationFoam
 
 Description
     Equilibrates and/or preconditions MD systems
@@ -40,9 +40,9 @@ int main(int argc, char *argv[])
 #   include "createTime.H"
 #   include "createMesh.H"
 
-    moleculeCloud molecules(mesh);
+    potential pot(mesh);
 
-    molecules.removeHighEnergyOverlaps();
+    moleculeCloud molecules(mesh, pot);
 
 #   include "temperatureAndPressureVariables.H"
 
@@ -60,7 +60,7 @@ int main(int argc, char *argv[])
 
         Info << "Time = " << runTime.timeName() << endl;
 
-        molecules.integrateEquationsOfMotion();
+        molecules.evolve();
 
 #       include "meanMomentumEnergyAndNMols.H"
 

applications/solvers/molecularDynamics/mdEquilibrationFoam/readmdEquilibrationDict.H

-Info<< "Reading MD Equilibration Dictionary" << nl << endl;
+Info<< nl << "Reading MD Equilibration Dictionary" << nl << endl;
 
 IOdictionary mdEquilibrationDict
 (

applications/solvers/molecularDynamics/mdFoam/Make/files

+mdFoam.C
+
+EXE = $(FOAM_APPBIN)/mdFoam

applications/solvers/molecularDynamics/gnemdFoam/Make/options → applications/solvers/molecularDynamics/mdFoam/Make/options

 EXE_INC = \
     -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
     -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
+    -I$(LIB_SRC)/lagrangian/molecularDynamics/molecularMeasurements/lnInclude \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/lagrangian/basic/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude
@@ -10,4 +11,6 @@ EXE_LIBS = \
     -lfiniteVolume \
     -llagrangian \
     -lmolecule \
-    -lpotential
+    -lpotential \
+    -lmolecularMeasurements
+

applications/solvers/molecularDynamics/gnemdFoam/gnemdFoam.C → applications/solvers/molecularDynamics/mdFoam/mdFoam.C

@@ -23,10 +23,10 @@ License
     Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
 
 Application
-    gnemdFOAM
+    mdFoam
 
 Description
-    MD for Fluid Mechanics and hybridising with a continuum solver.
+    molecular dynamics solver for fluid dynamics
 
 \*---------------------------------------------------------------------------*/
 
@@ -40,11 +40,9 @@ int main(int argc, char *argv[])
 #   include "createTime.H"
 #   include "createMesh.H"
 
-    moleculeCloud molecules(mesh);
+    potential pot(mesh);
 
-#   include "createMDFields.H"
-
-    molecules.removeHighEnergyOverlaps();
+    moleculeCloud molecules(mesh, pot);
 
 #   include "temperatureAndPressureVariables.H"
 
@@ -60,20 +58,14 @@ int main(int argc, char *argv[])
 
         Info << "Time = " << runTime.timeName() << endl;
 
-        molecules.integrateEquationsOfMotion();
+        molecules.evolve();
 
 #       include "meanMomentumEnergyAndNMols.H"
 
 #       include "temperatureAndPressure.H"
 
-#       include "calculateMDFields.H"
-
-#       include "averageMDFields.H"
-
         runTime.write();
 
-#       include "resetMDFields.H"
-
         if (runTime.outputTime())
         {
             nAveragingSteps = 0;

applications/utilities/preProcessing/mdInitialise/Make/files

+mdInitialise.C
+
+EXE = $(FOAM_APPBIN)/mdInitialise

applications/utilities/preProcessing/mdInitialise/Make/options

+EXE_INC = \
+    -I$(LIB_SRC)/meshTools/lnInclude \
+    -I$(LIB_SRC)/dynamicMesh/lnInclude \
+    -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \
+    -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \
+    -I$(LIB_SRC)/lagrangian/molecularDynamics/molecularMeasurements/lnInclude \
+    -I$(LIB_SRC)/lagrangian/basic/lnInclude \
+    -I$(LIB_SRC)/finiteVolume/lnInclude
+
+EXE_LIBS = \
+    -lmeshTools \
+    -ldynamicMesh \
+    -lfiniteVolume \
+    -llagrangian \
+    -lmolecule \
+    -lpotential \
+    -lmolecularMeasurements
+

applications/utilities/preProcessing/mdInitialise/mdInitialise.C

+/*---------------------------------------------------------------------------*\
+ =========                   |
+ \\      /   F ield          | OpenFOAM: The Open Source CFD Toolbox
+  \\    /    O peration      |
+   \\  /     A nd            | Copyright (C) 1991-2008 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 "md.H"
+#include "fvCFD.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+int main(int argc, char *argv[])
+{
+#   include "setRootCase.H"
+#   include "createTime.H"
+#   include "createMesh.H"
+
+    IOdictionary mdInitialiseDict
+    (
+        IOobject
+        (
+            "mdInitialiseDict",
+            runTime.system(),
+            runTime,
+            IOobject::MUST_READ,
+            IOobject::NO_WRITE,
+            false
+        )
+    );
+
+    IOdictionary idListDict
+    (
+        IOobject
+        (
+            "idList",
+            mesh.time().constant(),
+            mesh,
+            IOobject::NO_READ,
+            IOobject::AUTO_WRITE
+        )
+    );
+
+    potential pot(mesh, mdInitialiseDict, idListDict);
+
+    moleculeCloud molecules(mesh, pot, mdInitialiseDict);
+
+    label totalMolecules = molecules.size();
+
+    if (Pstream::parRun())
+    {
+        reduce(totalMolecules, sumOp<label>());
+    }
+
+    Info<< nl << "Total number of molecules added: " << totalMolecules
+        << nl << endl;
+
+    IOstream::defaultPrecision(15);
+
+    if (!mesh.write())
+    {
+        FatalErrorIn(args.executable())
+            << "Failed writing moleculeCloud."
+            << nl << exit(FatalError);
+    }
+
+    Info<< nl << "ClockTime = " << runTime.elapsedClockTime() << " s"
+        << nl << endl;
+
+    Info << nl << "End\n" << endl;
+
+    return 0;
+}
+
+
+// ************************************************************************* //