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mmeineke |
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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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#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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mmeineke |
420 |
void ForceFields::calcRcut( void ){ |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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mmeineke |
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MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
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MPI_COMM_WORLD); |
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mmeineke |
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#endif //is_mpi |
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//calc rCut and rList |
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mmeineke |
428 |
entry_plug->rCut = 2.5 * bigSigma; |
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mmeineke |
420 |
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
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entry_plug->rCut = entry_plug->box_x / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
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entry_plug->rCut = entry_plug->box_y / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_z / 2.0)) |
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entry_plug->rCut = entry_plug->box_z / 2.0; |
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entry_plug->rList = entry_plug->rCut + 1.0; |
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} |
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mmeineke |
377 |
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* tau; |
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double* A; |
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mmeineke |
443 |
double* u_l;; |
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DirectionalAtom* dAtom; |
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mmeineke |
377 |
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mmeineke |
443 |
double ut[3]; |
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//u_l = new double[entry_plug->n_atoms]; |
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mmeineke |
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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 acumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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mmeineke |
443 |
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mmeineke |
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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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mmeineke |
443 |
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mmeineke |
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// if( entry_plug->atoms[i]->isDirectional() ){ |
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// dAtom = (DirectionalAtom *)entry_plug->atoms[i]; |
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// dAtom->getU(ut); |
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mmeineke |
443 |
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mmeineke |
447 |
// if(dAtom->getIndex()== 1){ |
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// std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] |
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// << ", " << ut[2] << "\n"; |
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// } |
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// } |
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mmeineke |
443 |
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mmeineke |
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} |
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mmeineke |
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for(i=0; i<entry_plug->n_mol; i++ ){ |
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mmeineke |
428 |
entry_plug->molecules[i].calcForces(); |
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mmeineke |
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} |
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mmeineke |
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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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u_l = Atom::getUlArray(); |
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mmeineke |
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tau = entry_plug->tau; |
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mmeineke |
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mmeineke |
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mmeineke |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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mmeineke |
393 |
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chuckv |
438 |
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mmeineke |
393 |
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mmeineke |
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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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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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mmeineke |
443 |
// delete[] u_l; |
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chuckv |
438 |
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mmeineke |
377 |
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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} |
