| 43 |
|
} atomStruct; |
| 44 |
|
|
| 45 |
|
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info, string eamPotFile ); |
| 46 |
< |
int parseEAM( atomStruct &info, string eamPotFile, double **eam_rvals, |
| 47 |
< |
double **eam_rhovals, double **eam_Frhovals); |
| 46 |
> |
int parseEAM( atomStruct &info, string ffPath, string eamPotFile, |
| 47 |
> |
double **eam_rvals, double **eam_rhovals, |
| 48 |
> |
double **eam_Frhovals); |
| 49 |
|
#ifdef IS_MPI |
| 50 |
|
|
| 51 |
|
MPI_Datatype mpiAtomStructType; |
| 69 |
|
if( eam_Frhovals != NULL ) delete[] eam_Frhovals; |
| 70 |
|
} |
| 71 |
|
|
| 72 |
< |
LinkedAtomType* find(char* key){ |
| 72 |
> |
LinkedAtomType* find(const char* key){ |
| 73 |
|
if( !strcmp(name, key) ) return this; |
| 74 |
|
if( next != NULL ) return next->find(key); |
| 75 |
|
return NULL; |
| 158 |
|
// begins the actual forcefield stuff. |
| 159 |
|
//**************************************************************** |
| 160 |
|
|
| 161 |
< |
EAM_FF::EAM_FF() { |
| 161 |
> |
EAM_FF::EAM_FF(){ |
| 162 |
|
EAM_FF(""); |
| 163 |
|
} |
| 164 |
|
|
| 165 |
< |
EAM_FF::EAM_FF(string the_variant){ |
| 165 |
> |
EAM_FF::EAM_FF(const string &the_variant) : ForceFields(the_variant) { |
| 166 |
|
|
| 167 |
|
string fileName; |
| 168 |
|
string tempString; |
| 358 |
|
|
| 359 |
|
// the parser returns 0 if the line was blank |
| 360 |
|
if( parseAtom( readLine, lineNum, info, eamPotFile ) ){ |
| 361 |
< |
parseEAM(info,eamPotFile, &eam_rvals, |
| 361 |
> |
parseEAM(info, ffPath, eamPotFile, &eam_rvals, |
| 362 |
|
&eam_rhovals, &eam_Frhovals); |
| 363 |
|
info.ident = identNum; |
| 364 |
|
headAtomType->add( info, eam_rvals, |
| 527 |
|
|
| 528 |
|
for( i=0; i<nAtoms; i++ ){ |
| 529 |
|
|
| 530 |
< |
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
| 530 |
> |
currentAtomType = headAtomType->find(the_atoms[i]->getType().c_str() ); |
| 531 |
|
if( currentAtomType == NULL ){ |
| 532 |
|
sprintf( painCave.errMsg, |
| 533 |
|
"AtomType error, %s not found in force file.\n", |
| 534 |
< |
the_atoms[i]->getType() ); |
| 534 |
> |
the_atoms[i]->getType().c_str() ); |
| 535 |
|
painCave.isFatal = 1; |
| 536 |
|
simError(); |
| 537 |
|
} |
| 665 |
|
else return 0; |
| 666 |
|
} |
| 667 |
|
|
| 668 |
< |
int EAM_NS::parseEAM(atomStruct &info, string eamPotFile, |
| 668 |
> |
int EAM_NS::parseEAM(atomStruct &info, string ffPath, string eamPotFile, |
| 669 |
|
double **eam_rvals, |
| 670 |
|
double **eam_rhovals, |
| 671 |
|
double **eam_Frhovals){ |
