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#include "fSimulation.h" |
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#include "simError.h" |
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extern "C"{ |
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void wrapsimmod_( void (*wrapFunction)(void (*fSub)( simtype*, int* ))); |
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} |
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#include <fortranWrappers.hpp> |
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void wrapSimInfo(void (*fSub)( simtype*, int* )); |
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SimInfo* currentInfo; |
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SimInfo::SimInfo(){ |
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setTemp = 0; |
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thermalTime = 0.0; |
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currentInfo = this; |
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wrapMe(); |
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} |
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usePBC = 0; |
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useLJ = 0; |
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useSticky = 0; |
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useDipole = 0; |
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useReactionField = 0; |
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useGB = 0; |
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useEAM = 0; |
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void SimInfo::wrapMe(){ |
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wrapsimmod_( wrapSimInfo ); |
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wrapMeSimInfo( this ); |
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} |
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void SimInfo::refreshSim(){ |
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simtype fInfo; |
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fInfo.rlist = rList; |
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fInfo.rcut = rCut; |
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fInfo.rlistsq = rlist * rlist; |
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fInfo.rcutsq = rCut * rCut; |
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fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq; |
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fInfo.natoms = n_atoms; |
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fInfo.usePBC = usePBC; |
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strcpy( fInfo.ensemble, ensemble ); |
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strcpy( fInfo.mixingRule, mixingRule ); |
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fInfo.rrf = rRF; |
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fInfo.rt = 0.95 * rRF; |
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fInfo.dielect = dielectric; |
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fInfo.SIM_uses_PBC = usePBC; |
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fInfo.SIM_uses_LJ = useLJ; |
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fInfo.SIM_uses_sticky = useSticky; |
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fInfo.SIM_uses_dipoles = useDipole; |
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fInfo.SIM_uses_RF = useReactionField; |
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fInfo.SIM_uses_GB = useGB; |
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fInfo.SIM_uses_EAM = useEAM; |
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isError = 0; |
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setFsimulation( &fInfo, &isError ); |
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fInfo; |
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n_atoms; |
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identArray; |
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n_exclude; |
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excludes; |
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nGlobalExcludes; |
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globalExcludes; |
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isError; |
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setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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#endif // is_mpi |
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} |
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void wrapSimInfo(void (*fSub)( simtype*, int* )){ |
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currentInfo->setInternal(fSub); |
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} |
