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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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using namespace std; |
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if( !strcmp( info.name, name ) ){ |
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sprintf( painCave.errMsg, |
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"Duplicate LJ atom type \"%s\" found in " |
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"the LJ_FF param file./n", |
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"the LJFF param file./n", |
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name ); |
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painCave.isFatal = 1; |
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simError(); |
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//**************************************************************** |
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LJ_FF::LJ_FF(){ |
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LJFF::LJFF(){ |
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char fileName[200]; |
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char* ffPath_env = "FORCE_PARAM_PATH"; |
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char* ffPath; |
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char temp[200]; |
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char errMsg[1000]; |
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headAtomType = NULL; |
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currentAtomType = NULL; |
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// generate the force file name |
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strcpy( fileName, "LJ_FF.frc" ); |
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// fprintf( stderr,"Trying to open %s\n", fileName ); |
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strcpy( fileName, "LJFF.frc" ); |
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// fprintf( stderr,"Trying to open %s\n", fileName ); |
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// attempt to open the file in the current directory first. |
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frcFile = fopen( fileName, "r" ); |
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if( frcFile == 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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"Error opening the force field parameter file:\n" |
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"\t%s\n" |
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"\tHave you tried setting the FORCE_PARAM_PATH environment " |
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"variable?\n", |
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fileName ); |
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painCave.severity = OOPSE_ERROR; |
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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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} |
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sprintf( checkPointMsg, "LJ_FF file opened sucessfully." ); |
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sprintf( checkPointMsg, "LJFF file opened sucessfully." ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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LJ_FF::~LJ_FF(){ |
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LJFF::~LJFF(){ |
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if( headAtomType != NULL ) delete headAtomType; |
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#endif // is_mpi |
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} |
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void LJ_FF::initForceField( int ljMixRule ){ |
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void LJFF::initForceField( int ljMixRule ){ |
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initFortran( ljMixRule, 0 ); |
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} |
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void LJ_FF::cleanMe( void ){ |
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void LJFF::cleanMe( void ){ |
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#ifdef IS_MPI |
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#endif // is_mpi |
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} |
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void LJ_FF::readParams( void ){ |
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void LJFF::readParams( void ){ |
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atomStruct info; |
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info.last = 1; // initialize last to have the last set. |
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// if things go well, last will be set to 0 |
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int i; |
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int identNum; |
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// send out the linked list to all the other processes |
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sprintf( checkPointMsg, |
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"LJ_FF atom structures read successfully." ); |
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"LJFF atom structures read successfully." ); |
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MPIcheckPoint(); |
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currentAtomType = headAtomType->next; //skip the first element who is a place holder. |
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MPIcheckPoint(); |
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headAtomType = new LinkedAtomType; |
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recieveFrcStruct( &info, mpiAtomStructType ); |
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receiveFrcStruct( &info, mpiAtomStructType ); |
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while( !info.last ){ |
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MPIcheckPoint(); |
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recieveFrcStruct( &info, mpiAtomStructType ); |
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receiveFrcStruct( &info, mpiAtomStructType ); |
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} |
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} |
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#endif // is_mpi |
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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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int isEAM = 0; |
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int isCharge = 0; |
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double charge = 0.0; |
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double dipole = 0.0; |
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currentAtomType = headAtomType; |
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&isSSD, |
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&isDipole, |
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&isGB, |
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&isEAM, |
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&isCharge, |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&charge, |
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&dipole, |
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&isError ); |
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if( isError ){ |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"LJ_FF atom structures successfully sent to fortran\n" ); |
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"LJFF atom structures successfully sent to fortran\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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void LJ_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
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void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
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int i; |
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// initialize the atoms |
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Atom* thisAtom; |
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for( i=0; i<nAtoms; i++ ){ |
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currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
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} |
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the_atoms[i]->setMass( currentAtomType->mass ); |
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the_atoms[i]->setEpslon( currentAtomType->epslon ); |
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the_atoms[i]->setSigma( currentAtomType->sigma ); |
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the_atoms[i]->setIdent( currentAtomType->ident ); |
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the_atoms[i]->setLJ(); |
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if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
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} |
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} |
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void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, |
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void LJFF::initializeBonds( int nBonds, Bond** BondArray, |
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bond_pair* the_bonds ){ |
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if( nBonds ){ |
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sprintf( painCave.errMsg, |
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"LJ_FF does not support bonds.\n" ); |
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"LJFF does not support bonds.\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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void LJ_FF::initializeBends( int nBends, Bend** bendArray, |
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void LJFF::initializeBends( int nBends, Bend** bendArray, |
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bend_set* the_bends ){ |
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if( nBends ){ |
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sprintf( painCave.errMsg, |
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"LJ_FF does not support bends.\n" ); |
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"LJFF does not support bends.\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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void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
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void LJFF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ){ |
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if( nTorsions ){ |
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sprintf( painCave.errMsg, |
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"LJ_FF does not support torsions.\n" ); |
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"LJFF does not support torsions.\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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< |
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
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void LJFF::fastForward( char* stopText, char* searchOwner ){ |
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int foundText = 0; |
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char* the_token; |
