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#include "UseTheForce/ForceFields.hpp" |
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#include "primitives/SRI.hpp" |
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#include "utils/simError.h" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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#include "types/AtomType.hpp" |
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#include "UseTheForce/DarkSide/lj_interface.h" |
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//#include "UseTheForce/fortranWrappers.hpp" |
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#ifdef IS_MPI |
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#include "UseTheForce/mpiForceField.h" |
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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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string fileName; |
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string tempString; |
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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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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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tempString = ffPath + "/" + fileName; |
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fileName = tempString; |
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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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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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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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// if things go well, last will be set to 0 |
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int identNum; |
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int isError; |
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bigSigma = 0.0; |
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#ifdef IS_MPI |
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} |
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} |
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#endif // is_mpi |
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// call new A_types in fortran |
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< |
int isError; |
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> |
currentAtomType = headAtomType; |
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> |
while( currentAtomType != NULL ){ |
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> |
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> |
if( currentAtomType->name[0] != '\0' ){ |
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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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< |
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; |
| 356 |
< |
|
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> |
AtomType* at = new AtomType(); |
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> |
at->setIdent(currentAtomType->ident); |
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> |
printf ("currentName = %s\n", currentAtomType->name); |
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> |
at->setName(currentAtomType->name); |
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> |
printf("Did setName\n"); |
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> |
at->setLennardJones(); |
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> |
printf("Did setLennardJones\n"); |
| 354 |
> |
at->complete(); |
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> |
printf("Did complete\n"); |
| 356 |
> |
|
| 357 |
> |
} |
| 358 |
> |
currentAtomType = currentAtomType->next; |
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> |
} |
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> |
|
| 361 |
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currentAtomType = headAtomType; |
| 362 |
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while( currentAtomType != NULL ){ |
| 363 |
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|
| 364 |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
| 366 |
< |
makeAtype( &(currentAtomType->ident), |
| 367 |
< |
&isLJ, |
| 373 |
< |
&isSSD, |
| 374 |
< |
&isDipole, |
| 375 |
< |
&isGB, |
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< |
&isEAM, |
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< |
&isCharge, |
| 378 |
< |
&(currentAtomType->epslon), |
| 379 |
< |
&(currentAtomType->sigma), |
| 380 |
< |
&charge, |
| 381 |
< |
&dipole, |
| 382 |
< |
&isError ); |
| 366 |
> |
newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), |
| 367 |
> |
&(currentAtomType->epslon), &isError); |
| 368 |
|
if( isError ){ |
| 369 |
< |
sprintf( painCave.errMsg, |
| 370 |
< |
"Error initializing the \"%s\" atom type in fortran\n", |
| 371 |
< |
currentAtomType->name ); |
| 372 |
< |
painCave.isFatal = 1; |
| 373 |
< |
simError(); |
| 369 |
> |
sprintf( painCave.errMsg, |
| 370 |
> |
"Error initializing the \"%s\" LJ type in fortran\n", |
| 371 |
> |
currentAtomType->name ); |
| 372 |
> |
painCave.isFatal = 1; |
| 373 |
> |
simError(); |
| 374 |
|
} |
| 375 |
|
} |
| 376 |
+ |
|
| 377 |
|
currentAtomType = currentAtomType->next; |
| 378 |
|
} |
| 379 |
< |
|
| 380 |
< |
entry_plug->useLJ = 1; |
| 379 |
> |
|
| 380 |
> |
entry_plug->useLennardJones = 1; |
| 381 |
|
|
| 382 |
|
#ifdef IS_MPI |
| 383 |
|
sprintf( checkPointMsg, |
| 387 |
|
|
| 388 |
|
} |
| 389 |
|
|
| 404 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
| 405 |
– |
|
| 406 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 407 |
– |
if( currentAtomType == NULL ){ |
| 408 |
– |
sprintf( painCave.errMsg, |
| 409 |
– |
"AtomType error, %s not found in force file.\n", |
| 410 |
– |
atomType ); |
| 411 |
– |
painCave.isFatal = 1; |
| 412 |
– |
simError(); |
| 413 |
– |
} |
| 414 |
– |
|
| 415 |
– |
return currentAtomType->mass; |
| 416 |
– |
} |
| 417 |
– |
|
| 390 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
| 391 |
|
|
| 392 |
|
int i; |
