| 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 ); |
| 578 |
> |
|
| 579 |
> |
tempString = ffPath + "/" + fileName; |
| 580 |
> |
fileName = tempString; |
| 581 |
> |
|
| 582 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 583 |
|
|
| 592 |
– |
frcFile = fopen( fileName, "r" ); |
| 593 |
– |
|
| 584 |
|
if( frcFile == NULL ){ |
| 585 |
|
|
| 586 |
|
sprintf( painCave.errMsg, |
| 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(); |
| 767 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 768 |
|
|
| 769 |
|
if (currentAtomType->isSSD || currentAtomType->isDipole) |
| 770 |
< |
DirectionalAtomType* at = new DirectionalAtomType(); |
| 770 |
> |
at = new DirectionalAtomType(); |
| 771 |
|
else |
| 772 |
< |
AtomType* at = new AtomType(); |
| 772 |
> |
at = new AtomType(); |
| 773 |
|
|
| 774 |
|
if (currentAtomType->isSSD) { |
| 775 |
|
((DirectionalAtomType*)at)->setSticky(); |
