FreeFOAM The Cross-Platform CFD Toolkit
mdInitialise.C
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1 /*---------------------------------------------------------------------------*\
2  ========= |
3  \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
4  \\ / O peration |
5  \\ / A nd | Copyright (C) 2008-2010 OpenCFD Ltd.
6  \\/ M anipulation |
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8 License
9  This file is part of OpenFOAM.
10 
11  OpenFOAM is free software: you can redistribute it and/or modify it
12  under the terms of the GNU General Public License as published by
13  the Free Software Foundation, either version 3 of the License, or
14  (at your option) any later version.
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18  FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
19  for more details.
20 
21  You should have received a copy of the GNU General Public License
22  along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
23 
24 Application
25  mdInitialise
26 
27 Description
28  Initialises fields for a molecular dynamics (MD) simulation.
29 
30 Usage
31  - mdInitialise [OPTION]
32 
33  @param -case <dir> \n
34  Specify the case directory
35 
36  @param -parallel \n
37  Run the case in parallel
38 
39  @param -help \n
40  Display short usage message
41 
42  @param -doc \n
43  Display Doxygen documentation page
44 
45  @param -srcDoc \n
46  Display source code
47 
48 \*---------------------------------------------------------------------------*/
49 
50 #include <molecule/md.H>
51 #include <finiteVolume/fvCFD.H>
52 
53 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
54 
55 int main(int argc, char *argv[])
56 {
57 # include <OpenFOAM/setRootCase.H>
58 # include <OpenFOAM/createTime.H>
59 # include <OpenFOAM/createMesh.H>
60 
61  IOdictionary mdInitialiseDict
62  (
63  IOobject
64  (
65  "mdInitialiseDict",
66  runTime.system(),
67  runTime,
68  IOobject::MUST_READ,
69  IOobject::NO_WRITE,
70  false
71  )
72  );
73 
74  IOdictionary idListDict
75  (
76  IOobject
77  (
78  "idList",
79  mesh.time().constant(),
80  mesh,
81  IOobject::NO_READ,
82  IOobject::AUTO_WRITE
83  )
84  );
85 
86  potential pot(mesh, mdInitialiseDict, idListDict);
87 
88  moleculeCloud molecules(mesh, pot, mdInitialiseDict);
89 
90  label totalMolecules = molecules.size();
91 
92  if (Pstream::parRun())
93  {
94  reduce(totalMolecules, sumOp<label>());
95  }
96 
97  Info<< nl << "Total number of molecules added: " << totalMolecules
98  << nl << endl;
99 
100  IOstream::defaultPrecision(15);
101 
102  if (!mesh.write())
103  {
105  << "Failed writing moleculeCloud."
106  << nl << exit(FatalError);
107  }
108 
109  Info<< nl << "ClockTime = " << runTime.elapsedClockTime() << " s"
110  << nl << endl;
111 
112  Info << nl << "End\n" << endl;
113 
114  return 0;
115 }
116 
117 
118 // ************************ vim: set sw=4 sts=4 et: ************************ //