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< |
namespace { |
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namespace LJ_NS{ |
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// Declare the structures that will be passed by the parser and MPI |
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#endif |
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} |
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using namespace LJ_NS; |
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//**************************************************************** |
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// begins the actual forcefield stuff. |
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ffPath = getenv( ffPath_env ); |
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if( ffPath == NULL ) { |
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< |
sprintf( painCave.errMsg, |
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"Error opening the force field parameter file: %s\n" |
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"Have you tried setting the FORCE_PARAM_PATH environment " |
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"vairable?\n", |
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fileName ); |
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painCave.isFatal = 1; |
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simError(); |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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if( readLine[0] != '!' ){ |
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// the parser returns 0 if the line was blank |
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if( parseAtomLJ( readLine, lineNum, info ) ){ |
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if( parseAtom( readLine, lineNum, info ) ){ |
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info.ident = identNum; |
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headAtomType->add( info );; |
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identNum++; |
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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 isLJ = 1; |
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int isDipole = 0; |
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int isSSD = 0; |
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int isGB = 0; |
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double w0 = 0.0; |
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double v0 = 0.0; |
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double dipole = 0.0; |
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currentAtomType = headAtomType; |
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while( currentAtomType != NULL ){ |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
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newLJtype( &(currentAtomType->ident), |
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&(currentAtomType->mass), |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&isError ); |
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makeAtype( &(currentAtomType->ident), |
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&(currentAtomType->mass), |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&isLJ, &isSSD, &isDipole, &isGB, &w0, &v0, &dipole, |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" atom type in fortran\n", |
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MPIcheckPoint(); |
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#endif // is_mpi |
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initFortran(); |
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this->initFortran(); |
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entry_plug->refreshSim(); |
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} |
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void LJ_FF::initializeBonds( bond_pair* the_bonds ){ |
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} |
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void LJ_FF::doForces( int calcPot ){ |
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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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// 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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doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError ); |
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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 LJ_FF::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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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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initLJfortran( &nLocal, ident, &isError ); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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"LJ_FF 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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#ifdef IS_MPI |
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sprintf( checkPointMsg, "LJ_FF 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 LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
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int foundText = 0; |
