75 |
|
simError(); |
76 |
|
} |
77 |
|
} |
78 |
< |
} else if (atomType->isEAM()) { |
79 |
< |
GenericData* data = atomType->getPropertyByName("EAM"); |
80 |
< |
if (data != NULL) { |
81 |
< |
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
82 |
< |
|
83 |
< |
if (eamData != NULL) { |
84 |
< |
EAMParam eamParam = eamData->getData(); |
85 |
< |
currShape = new Spheric(atom->getPos(), eamParam.rcut); |
86 |
< |
} else { |
87 |
< |
sprintf( painCave.errMsg, |
88 |
< |
"Can not cast GenericData to EAMParam\n"); |
89 |
< |
painCave.severity = OOPSE_ERROR; |
90 |
< |
painCave.isFatal = 1; |
91 |
< |
simError(); |
92 |
< |
} |
78 |
> |
} else { |
79 |
> |
int obanum = etab.GetAtomicNum((atom->getType()).c_str()); |
80 |
> |
if (obanum != 0) { |
81 |
> |
currShape = new Spheric(atom->getPos(), etab.GetVdwRad(obanum)); |
82 |
> |
} else { |
83 |
> |
sprintf( painCave.errMsg, |
84 |
> |
"Could not find atom type in default element.txt\n"); |
85 |
> |
painCave.severity = OOPSE_ERROR; |
86 |
> |
painCave.isFatal = 1; |
87 |
> |
simError(); |
88 |
|
} |
89 |
< |
} |
89 |
> |
} |
90 |
|
return currShape; |
91 |
|
} |
92 |
|
|
131 |
|
painCave.isFatal = 1; |
132 |
|
simError(); |
133 |
|
} |
134 |
< |
} else if (atomType->isEAM()) { |
135 |
< |
GenericData* data = atomType->getPropertyByName("EAM"); |
136 |
< |
if (data != NULL) { |
137 |
< |
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
138 |
< |
if (eamData != NULL) { |
139 |
< |
EAMParam eamParam = eamData->getData(); |
140 |
< |
currShape = new Spheric(datom->getPos(), eamParam.rcut); |
141 |
< |
} else { |
142 |
< |
sprintf( painCave.errMsg, |
143 |
< |
"Can not cast GenericData to EAMParam\n"); |
149 |
< |
painCave.severity = OOPSE_ERROR; |
150 |
< |
painCave.isFatal = 1; |
151 |
< |
simError(); |
152 |
< |
} |
134 |
> |
} else { |
135 |
> |
int obanum = etab.GetAtomicNum((datom->getType()).c_str()); |
136 |
> |
if (obanum != 0) { |
137 |
> |
currShape = new Spheric(datom->getPos(), etab.GetVdwRad(obanum)); |
138 |
> |
} else { |
139 |
> |
sprintf( painCave.errMsg, |
140 |
> |
"Could not find atom type in default element.txt\n"); |
141 |
> |
painCave.severity = OOPSE_ERROR; |
142 |
> |
painCave.isFatal = 1; |
143 |
> |
simError(); |
144 |
|
} |
145 |
< |
} |
145 |
> |
} |
146 |
|
} |
147 |
|
return currShape; |
148 |
|
} |