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#include <cstdlib> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif // is_mpi |
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|
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#include <simError.h> |
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#include <ForceFields.hpp> |
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#include <Atom.hpp> |
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#include <fortranWrappers.hpp> |
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|
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|
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void ForceFields::doForces( int calcPot ){ |
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|
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int i, isError; |
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double* frc; |
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double* pos; |
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double* trq; |
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double* tau; |
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double* A; |
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double* mu; |
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double* u_l; |
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|
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short int passedCalcPot = (short int)calcPot; |
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|
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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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|
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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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|
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frc = Atom::getFrcArray(); |
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pos = Atom::getPosArray(); |
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trq = Atom::getTrqArray(); |
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A = Atom::getAmatArray(); |
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mu = Atom::getMuArray(); |
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u_l = Atom::getUlArray(); |
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|
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tau = entry_plug->tau; |
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|
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isError = 0; |
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fortranForceLoop( pos, A, mu, u_l, frc, trq, tau, &(entry_plug->lrPot), |
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&passedCalcPot, &isError ); |
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|
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|
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if( isError ){ |
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sprintf( painCave.errMsg, |
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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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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"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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} |
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|
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void ForceFields::initFortran( void ){ |
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|
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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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|
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ident = new int[nLocal]; |
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|
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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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|
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isError = 0; |
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initfortran( &nLocal, ident, &isError ); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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"ForceField 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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|
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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
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delete[] ident; |
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|
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} |
