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//**************************************************************** |
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< |
LJFF::LJFF(){ |
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> |
LJFF::LJFF() : ForceFields() { |
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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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< |
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> |
string fileName; |
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> |
string tempString; |
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> |
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headAtomType = NULL; |
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currentAtomType = NULL; |
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if( worldRank == 0 ){ |
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#endif |
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< |
// generate the force file name |
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< |
strcpy( fileName, "LJFF.frc" ); |
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> |
// generate the force file name |
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> |
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> |
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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> |
frcFile = fopen( fileName.c_str(), "r" ); |
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if( frcFile == NULL ){ |
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// next see if the force path enviorment variable is set |
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< |
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< |
ffPath = getenv( ffPath_env ); |
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< |
if( ffPath == NULL ) { |
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< |
STR_DEFINE(ffPath, FRC_PATH ); |
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< |
} |
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< |
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> |
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> |
tempString = ffPath + "/" + fileName; |
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> |
fileName = tempString; |
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< |
strcpy( temp, ffPath ); |
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< |
strcat( temp, "/" ); |
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< |
strcat( temp, fileName ); |
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< |
strcpy( fileName, temp ); |
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> |
frcFile = fopen( fileName.c_str(), "r" ); |
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– |
frcFile = fopen( fileName, "r" ); |
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– |
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if( frcFile == NULL ){ |
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sprintf( painCave.errMsg, |
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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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> |
fileName.c_str() ); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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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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– |
} |
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– |
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– |
double LJFF::getAtomTypeMass (char* atomType) { |
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– |
currentAtomType = headAtomType->find( atomType ); |
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– |
if( currentAtomType == NULL ){ |
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– |
sprintf( painCave.errMsg, |
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"AtomType error, %s not found in force file.\n", |
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atomType ); |
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painCave.isFatal = 1; |
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– |
simError(); |
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} |
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– |
return currentAtomType->mass; |
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} |
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void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
