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#include "SRI.hpp" |
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#include "simError.h" |
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#include <fortranWrappers.hpp> |
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#endif // is_mpi |
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} // namespace |
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// declaration of functions needed to wrap the fortran module |
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TraPPE_ExFF* currentTPEwrap; |
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using namespace TPE; |
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char errMsg[1000]; |
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// do the funtion wrapping |
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currentTPEwrap = this; |
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wrapMe(); |
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wrapMeFF( this ); |
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#ifdef IS_MPI |
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#endif // is_mpi |
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} |
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void TraPPE_ExFF::doForces( int calcPot ){ |
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void TraPPE_ExFF::wrapMe( void ){ |
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char* currentFF = "TraPPE_Ex"; |
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int isError = 0; |
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forcefactory_( currentFF, &isError, TPEfunctionWrapper, strlen(currentFF) ); |
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int i, isError; |
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double* frc; |
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double* pos; |
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double* tau; |
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short int passedCalcPot = (short int)calcPot; |
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if( isError ){ |
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// forces are zeroed here, before any are acumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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for(i=0; i<entry_plug->n_atoms; i++){ |
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entry_plug->atoms[i]->zeroForces(); |
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} |
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frc = Atom::getFrcArray(); |
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pos = Atom::getPosArray(); |
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tau = entry_plug->tau; |
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isError = 0; |
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fortranForceLoop( pos, frc, &(entry_plug->lrPot), tau, |
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&passedCalcPot, &isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"TraPPE_ExFF error: an error was returned from fortran when the " |
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"the functions were being wrapped.\n" ); |
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"Error returned from the fortran force calculation.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "TraPPE_ExFF functions succesfully wrapped." ); |
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sprintf( checkPointMsg, |
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"successfully returned from the force calculation.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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void TraPPE_ExFF::initFortran( void ){ |
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int nLocal = entry_plug->n_atoms; |
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int *ident; |
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int isError; |
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int i; |
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void TPEfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
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double* sigma, int* isDipole, |
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int* isSSD, double* dipole, double* w0, |
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double* v0, int* isError ), |
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void (*p2)( int*, int*, int* ), |
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void (*p3)( double*,double*,double*,double*, |
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short int*, int* ) ){ |
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ident = new int[nLocal]; |
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for(i=0; i<nLocal; i++){ |
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ident[i] = entry_plug->atoms[i]->getIdent(); |
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} |
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isError = 0; |
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initfortran( &nLocal, ident, &isError ); |
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if(isError){ |
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sprintf( painCave.errMsg, |
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"TraPPE_ExFF error: There was an error initializing the component list in fortran.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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newTPEtype = p1; |
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initTPEfortran = p2; |
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currentTPEwrap->setTPEfortran( p3 ); |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "TraPPE_ExFF successfully initialized the fortran component list.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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delete[] ident; |
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} |
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void TraPPE_ExFF::initializeAtoms( void ){ |
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class LinkedType { |
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// call new A_types in fortran |
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int isError; |
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// dummy variables |
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int isGB = 0; |
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int isLJ = 1; |
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currentAtomType = headAtomType; |
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while( currentAtomType != NULL ){ |
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&(currentAtomType->mass), |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&(currentAtomType->isDipole), |
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&isLJ, |
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&(currentAtomType->isSSD), |
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&(currentAtomType->dipole), |
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&(currentAtomType->isDipole), |
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&isGB, |
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&(currentAtomType->w0), |
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&(currentAtomType->v0), |
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&(currentAtomType->dipole), |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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MPIcheckPoint(); |
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#endif // is_mpi |
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initFortran(); |
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entry_plug->refreshSim(); |
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} |
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void TraPPE_ExFF::initializeBonds( bond_pair* the_bonds ){ |
