75 |
|
|
76 |
|
void add( atomStruct &info, double *the_eam_rvals, |
77 |
|
double *the_eam_rhovals,double *the_eam_Frhovals ){ |
78 |
– |
|
79 |
– |
int i; |
78 |
|
|
79 |
|
// check for duplicates |
80 |
|
|
162 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
163 |
|
char* ffPath; |
164 |
|
char temp[200]; |
167 |
– |
char errMsg[1000]; |
165 |
|
|
166 |
|
headAtomType = NULL; |
167 |
|
currentAtomType = NULL; |
302 |
|
info.last = 1; // initialize last to have the last set. |
303 |
|
// if things go well, last will be set to 0 |
304 |
|
|
308 |
– |
int i; |
305 |
|
int identNum; |
306 |
|
double *eam_rvals; // Z of r values |
307 |
|
double *eam_rhovals; // rho of r values |
531 |
|
|
532 |
|
// initialize the atoms |
533 |
|
|
538 |
– |
|
539 |
– |
Atom* thisAtom; |
540 |
– |
|
534 |
|
for( i=0; i<nAtoms; i++ ){ |
535 |
|
|
536 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |