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#include <iostream> |
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using namespace std; |
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#include "SimInfo.hpp" |
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#include "brains/SimInfo.hpp" |
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#define __C |
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#include "fSimulation.h" |
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#include "simError.h" |
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#include "brains/fSimulation.h" |
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#include "utils/simError.h" |
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#include "UseTheForce/DarkSide/simulation_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "fortranWrappers.hpp" |
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//#include "UseTheForce/fortranWrappers.hpp" |
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#include "MatVec3.h" |
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#include "math/MatVec3.h" |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#include "brains/mpiSimulation.hpp" |
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#endif |
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inline double roundMe( double x ){ |
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ngroup = 0; |
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wrapMeSimInfo( this ); |
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} |
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} |
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} |
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setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
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setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic); |
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} |
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//it may not be a good idea to pass the address of first element in vector |
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//since c++ standard does not require vector to be stored continuously in meomory |
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//Most of the compilers will organize the memory of vector continuously |
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setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
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setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
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&nGlobalExcludes, globalExcludes, molMembershipArray, |
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&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
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rCut = theRcut; |
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rList = rCut + 1.0; |
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notifyFortranCutOffs( &rCut, &rSw, &rList ); |
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notifyFortranCutoffs( &rCut, &rSw, &rList ); |
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} |
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void SimInfo::setDefaultRcut( double theRcut, double theRsw ){ |
