484 |
|
currentAtomType = currentAtomType->next; |
485 |
|
} |
486 |
|
|
487 |
< |
entry_plug->useLJ = 0; |
487 |
> |
entry_plug->useLennardJones = 0; |
488 |
|
entry_plug->useEAM = 1; |
489 |
|
// Walk down again and send out EAM type |
490 |
|
currentAtomType = headAtomType->next; |
1065 |
|
fclose(eamFile); |
1066 |
|
return 0; |
1067 |
|
} |
1068 |
– |
|
1069 |
– |
double EAM_FF::getAtomTypeMass (char* atomType) { |
1070 |
– |
|
1071 |
– |
currentAtomType = headAtomType->find( atomType ); |
1072 |
– |
if( currentAtomType == NULL ){ |
1073 |
– |
sprintf( painCave.errMsg, |
1074 |
– |
"AtomType error, %s not found in force file.\n", |
1075 |
– |
atomType ); |
1076 |
– |
painCave.isFatal = 1; |
1077 |
– |
simError(); |
1078 |
– |
} |
1079 |
– |
|
1080 |
– |
return currentAtomType->mass; |
1081 |
– |
} |
1082 |
– |
|