| 51 |
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#include "UseTheForce/DarkSide/lj_interface.h" |
| 52 |
|
#include "UseTheForce/DarkSide/eam_interface.h" |
| 53 |
|
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 54 |
+ |
#include "UseTheForce/DarkSide/suttonchen_interface.h" |
| 55 |
|
namespace oopse { |
| 56 |
|
AtomType::AtomType(){ |
| 57 |
|
|
| 74 |
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atp.is_EAM = 0; |
| 75 |
|
atp.is_Shape = 0; |
| 76 |
|
atp.is_FLARB = 0; |
| 77 |
< |
atp.is_SuttonChen = 0; |
| 77 |
> |
atp.is_SC = 0; |
| 78 |
|
atp.is_MEAM = 0; |
| 79 |
|
} |
| 80 |
|
|
| 233 |
|
} |
| 234 |
|
|
| 235 |
|
|
| 236 |
+ |
if (isSC()) { |
| 237 |
+ |
data = getPropertyByName("SC"); |
| 238 |
+ |
if (data != NULL) { |
| 239 |
+ |
SCParamGenericData* SCData = dynamic_cast<SCParamGenericData*>(data); |
| 240 |
+ |
|
| 241 |
+ |
if (SCData != NULL) { |
| 242 |
+ |
|
| 243 |
+ |
SCParam scParam = SCData->getData(); |
| 244 |
+ |
|
| 245 |
+ |
|
| 246 |
+ |
newSCtype(&atp.ident, &scParam.c, &scParam.m, |
| 247 |
+ |
&scParam.n, &scParam.alpha, &scParam.epsilon, |
| 248 |
+ |
&isError ); |
| 249 |
+ |
|
| 250 |
+ |
if (isError != 0) { |
| 251 |
+ |
sprintf( painCave.errMsg, |
| 252 |
+ |
"Fortran rejected newSCtype\n"); |
| 253 |
+ |
painCave.severity = OOPSE_ERROR; |
| 254 |
+ |
painCave.isFatal = 1; |
| 255 |
+ |
simError(); |
| 256 |
+ |
} |
| 257 |
+ |
} else { |
| 258 |
+ |
sprintf( painCave.errMsg, |
| 259 |
+ |
"Can not cast GenericData to SCParam\n"); |
| 260 |
+ |
painCave.severity = OOPSE_ERROR; |
| 261 |
+ |
painCave.isFatal = 1; |
| 262 |
+ |
simError(); |
| 263 |
+ |
} |
| 264 |
+ |
} else { |
| 265 |
+ |
sprintf( painCave.errMsg, "Can not find SC Parameters\n"); |
| 266 |
+ |
painCave.severity = OOPSE_ERROR; |
| 267 |
+ |
painCave.isFatal = 1; |
| 268 |
+ |
simError(); |
| 269 |
+ |
} |
| 270 |
+ |
} |
| 271 |
+ |
|
| 272 |
+ |
|
| 273 |
+ |
|
| 274 |
|
} |
| 275 |
|
|
| 276 |
|
void AtomType::addProperty(GenericData* genData) { |
