400 |
|
|
401 |
|
} |
402 |
|
|
403 |
+ |
double LJFF::getAtomTypeMass (char* atomType) { |
404 |
|
|
405 |
+ |
currentAtomType = headAtomType->find( atomType ); |
406 |
+ |
if( currentAtomType == NULL ){ |
407 |
+ |
sprintf( painCave.errMsg, |
408 |
+ |
"AtomType error, %s not found in force file.\n", |
409 |
+ |
atomType ); |
410 |
+ |
painCave.isFatal = 1; |
411 |
+ |
simError(); |
412 |
+ |
} |
413 |
+ |
|
414 |
+ |
return currentAtomType->mass; |
415 |
+ |
} |
416 |
+ |
|
417 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
418 |
|
|
419 |
|
int i; |
568 |
|
} |
569 |
|
else return 0; |
570 |
|
} |
571 |
+ |
|
572 |
+ |
|