| # | Line 1087 | Line 1087 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil | |
|---|---|---|
| 1087 | fclose(eamFile); | |
| 1088 | return 0; | |
| 1089 | } | |
| 1090 | + | |
| 1091 | + | double EAM_FF::getAtomTypeMass (char* atomType) { |
| 1092 | + | |
| 1093 | + | currentAtomType = headAtomType->find( atomType ); |
| 1094 | + | if( currentAtomType == NULL ){ |
| 1095 | + | sprintf( painCave.errMsg, |
| 1096 | + | "AtomType error, %s not found in force file.\n", |
| 1097 | + | atomType ); |
| 1098 | + | painCave.isFatal = 1; |
| 1099 | + | simError(); |
| 1100 | + | } |
| 1101 | + | |
| 1102 | + | return currentAtomType->mass; |
| 1103 | + | } |
| 1104 | + | |
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