| 77 |
|
Snapshot* currSnapshot = info->getSnapshotManager()->getCurrentSnapshot(); |
| 78 |
|
|
| 79 |
|
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; atomInfo = atomData->nextAtomInfo(i) ) { |
| 80 |
< |
currSnapshot->wrapVector(atomInfo->pos); |
| 80 |
> |
Vector3d newPos = atomInfo->pos - origin_; |
| 81 |
> |
currSnapshot->wrapVector(newPos); |
| 82 |
> |
atomInfo->pos = newPos; |
| 83 |
|
} |
| 84 |
|
} |
| 85 |
|
|
| 86 |
+ |
void WrappingVisitor::update() { |
| 87 |
+ |
if (useCom_){ |
| 88 |
+ |
origin_ = info->getCom(); |
| 89 |
+ |
} |
| 90 |
+ |
} |
| 91 |
+ |
|
| 92 |
|
const std::string WrappingVisitor::toString() { |
| 93 |
|
char buffer[65535]; |
| 94 |
|
std::string result; |
| 235 |
|
if (!evaluator.isDynamic()) { |
| 236 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
| 237 |
|
} |
| 238 |
< |
|
| 238 |
> |
posOnly_ = false; |
| 239 |
|
} |
| 240 |
|
|
| 241 |
|
XYZVisitor::XYZVisitor(SimInfo *info, const std::string& script) : |
| 248 |
|
if (!evaluator.isDynamic()) { |
| 249 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
| 250 |
|
} |
| 251 |
< |
|
| 251 |
> |
posOnly_ = false; |
| 252 |
|
} |
| 253 |
|
|
| 254 |
|
void XYZVisitor::visit(Atom *atom) { |
| 291 |
|
} else |
| 292 |
|
return; |
| 293 |
|
|
| 294 |
< |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
| 295 |
< |
atomInfo = atomData->nextAtomInfo(i) ) { |
| 296 |
< |
sprintf(buffer, |
| 297 |
< |
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
| 298 |
< |
atomInfo->atomTypeName.c_str(), |
| 299 |
< |
atomInfo->pos[0], |
| 300 |
< |
atomInfo->pos[1], |
| 301 |
< |
atomInfo->pos[2], |
| 302 |
< |
atomInfo->dipole[0], |
| 303 |
< |
atomInfo->dipole[1], |
| 304 |
< |
atomInfo->dipole[2]); |
| 305 |
< |
frame.push_back(buffer); |
| 294 |
> |
if (posOnly_){ |
| 295 |
> |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
| 296 |
> |
atomInfo = atomData->nextAtomInfo(i) ) { |
| 297 |
> |
sprintf(buffer, |
| 298 |
> |
"%s%15.8f%15.8f%15.8f", |
| 299 |
> |
atomInfo->atomTypeName.c_str(), |
| 300 |
> |
atomInfo->pos[0], |
| 301 |
> |
atomInfo->pos[1], |
| 302 |
> |
atomInfo->pos[2]); |
| 303 |
> |
frame.push_back(buffer); |
| 304 |
> |
} |
| 305 |
> |
}else{ |
| 306 |
> |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
| 307 |
> |
atomInfo = atomData->nextAtomInfo(i) ) { |
| 308 |
> |
sprintf(buffer, |
| 309 |
> |
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
| 310 |
> |
atomInfo->atomTypeName.c_str(), |
| 311 |
> |
atomInfo->pos[0], |
| 312 |
> |
atomInfo->pos[1], |
| 313 |
> |
atomInfo->pos[2], |
| 314 |
> |
atomInfo->dipole[0], |
| 315 |
> |
atomInfo->dipole[1], |
| 316 |
> |
atomInfo->dipole[2]); |
| 317 |
> |
frame.push_back(buffer); |
| 318 |
> |
} |
| 319 |
|
} |
| 320 |
|
} |
| 321 |
|
|
