| 454 |
|
|
| 455 |
|
DUFF::DUFF(){ |
| 456 |
|
|
| 457 |
< |
char fileName[200]; |
| 458 |
< |
char* ffPath_env = "FORCE_PARAM_PATH"; |
| 459 |
< |
char* ffPath; |
| 460 |
< |
char temp[200]; |
| 457 |
> |
string fileName; |
| 458 |
> |
string tempString; |
| 459 |
|
|
| 460 |
|
headAtomType = NULL; |
| 461 |
|
currentAtomType = NULL; |
| 565 |
|
|
| 566 |
|
// generate the force file name |
| 567 |
|
|
| 568 |
< |
strcpy( fileName, "DUFF.frc" ); |
| 568 |
> |
fileName = "DUFF.frc"; |
| 569 |
|
// fprintf( stderr,"Trying to open %s\n", fileName ); |
| 570 |
|
|
| 571 |
|
// attempt to open the file in the current directory first. |
| 572 |
|
|
| 573 |
< |
frcFile = fopen( fileName, "r" ); |
| 573 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 574 |
|
|
| 575 |
|
if( frcFile == NULL ){ |
| 576 |
|
|
| 577 |
|
// next see if the force path enviorment variable is set |
| 578 |
< |
|
| 579 |
< |
ffPath = getenv( ffPath_env ); |
| 580 |
< |
if( ffPath == NULL ) { |
| 581 |
< |
STR_DEFINE(ffPath, FRC_PATH ); |
| 582 |
< |
} |
| 585 |
< |
|
| 586 |
< |
|
| 587 |
< |
strcpy( temp, ffPath ); |
| 588 |
< |
strcat( temp, "/" ); |
| 589 |
< |
strcat( temp, fileName ); |
| 590 |
< |
strcpy( fileName, temp ); |
| 591 |
< |
|
| 592 |
< |
frcFile = fopen( fileName, "r" ); |
| 578 |
> |
|
| 579 |
> |
tempString = ffPath + "/" + fileName; |
| 580 |
> |
fileName = tempString; |
| 581 |
> |
|
| 582 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 583 |
|
|
| 584 |
|
if( frcFile == NULL ){ |
| 585 |
|
|
| 588 |
|
"\t%s\n" |
| 589 |
|
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 590 |
|
"variable?\n", |
| 591 |
< |
fileName ); |
| 591 |
> |
fileName.c_str() ); |
| 592 |
|
painCave.severity = OOPSE_ERROR; |
| 593 |
|
painCave.isFatal = 1; |
| 594 |
|
simError(); |
| 646 |
|
|
| 647 |
|
initFortran( entry_plug->useReactionField ); |
| 648 |
|
} |
| 659 |
– |
|
| 660 |
– |
double DUFF::getAtomTypeMass (char* atomType) { |
| 661 |
– |
|
| 662 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 663 |
– |
if( currentAtomType == NULL ){ |
| 664 |
– |
sprintf( painCave.errMsg, |
| 665 |
– |
"AtomType error, %s not found in force file.\n", |
| 666 |
– |
atomType ); |
| 667 |
– |
painCave.isFatal = 1; |
| 668 |
– |
simError(); |
| 669 |
– |
} |
| 649 |
|
|
| 671 |
– |
return currentAtomType->mass; |
| 672 |
– |
} |
| 650 |
|
|
| 651 |
|
void DUFF::readParams( void ){ |
| 652 |
|
|
| 1086 |
|
|
| 1087 |
|
#endif // is_mpi |
| 1088 |
|
|
| 1089 |
< |
entry_plug->useLJ = 1; |
| 1089 |
> |
entry_plug->useLennardJones = 1; |
| 1090 |
|
} |
| 1091 |
|
|
| 1092 |
|
|
