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#include <iostream> |
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using namespace std; |
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#include <stdlib.h> |
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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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#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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void ForceFields::calcRcut( void ){ |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
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MPI_COMM_WORLD); |
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#endif //is_mpi |
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//calc rCut and rList |
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entry_plug->setDefaultRcut( 2.5 * bigSigma ); |
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} |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
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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* A; |
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double* u_l;; |
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SimState* config; |
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short int passedCalcPot = (short int)calcPot; |
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short int passedCalcStress = (short int)calcStress; |
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// forces are zeroed here, before any are accumulated. |
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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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for(i=0; i<entry_plug->n_mol; i++ ){ |
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entry_plug->molecules[i].calcForces(); |
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} |
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config = entry_plug->getConfiguration(); |
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frc = config->getFrcArray(); |
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pos = config->getPosArray(); |
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trq = config->getTrqArray(); |
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A = config->getAmatArray(); |
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u_l = config->getUlArray(); |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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for (i=0; i<9; i++) { |
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entry_plug->tau[i] = 0.0; |
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} |
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std::cerr << "before\n" |
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<< " force[0] = " << frc[0] << "\n" |
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<< " pos[0] = " << pos[0] << "\n" |
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<< " trq[0] = " << trq[0] << "\n" |
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<< " A[0] = " << A[0] << "\n" |
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<< " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" |
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<< " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" |
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<< " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; |
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fortranForceLoop( pos, |
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A, |
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u_l, |
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frc, |
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trq, |
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entry_plug->tau, |
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&(entry_plug->lrPot), |
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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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std::cerr << "after\n" |
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<< " force[0] = " << frc[0] << "\n" |
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<< " pos[0] = " << pos[0] << "\n" |
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<< " trq[0] = " << trq[0] << "\n" |
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<< " A[0] = " << A[0] << "\n" |
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<< " tau = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n" |
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<< " " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n" |
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<< " " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n"; |
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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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#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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void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
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int isError; |
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isError = 0; |
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initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
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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 forceField in fortran.\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, "ForceField successfully initialized the fortran component list.\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
