123 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
124 |
|
char* ffPath; |
125 |
|
char temp[200]; |
126 |
– |
char errMsg[1000]; |
126 |
|
|
127 |
|
headAtomType = NULL; |
128 |
|
currentAtomType = NULL; |
248 |
|
info.last = 1; // initialize last to have the last set. |
249 |
|
// if things go well, last will be set to 0 |
250 |
|
|
252 |
– |
int i; |
251 |
|
int identNum; |
252 |
|
|
253 |
|
|
355 |
|
int isDipole = 0; |
356 |
|
int isSSD = 0; |
357 |
|
int isGB = 0; |
358 |
+ |
int isEAM = 0; |
359 |
|
double dipole = 0.0; |
360 |
|
|
361 |
|
currentAtomType = headAtomType; |
368 |
|
&isSSD, |
369 |
|
&isDipole, |
370 |
|
&isGB, |
371 |
+ |
&isEAM, |
372 |
|
&(currentAtomType->epslon), |
373 |
|
&(currentAtomType->sigma), |
374 |
|
&dipole, |
402 |
|
// initialize the atoms |
403 |
|
|
404 |
|
|
405 |
– |
Atom* thisAtom; |
406 |
– |
|
405 |
|
for( i=0; i<nAtoms; i++ ){ |
406 |
|
|
407 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |