| 123 |
|
painCave.isFatal = 1; |
| 124 |
|
simError(); |
| 125 |
|
} |
| 126 |
< |
std::map<std::string, HydroProp>::iterator iter = hydroPropMap.find(integrableObject->getType()); |
| 127 |
< |
if (iter != hydroPropMap.end()) { |
| 128 |
< |
hydroProps_.push_back(iter->second); |
| 129 |
< |
} else { |
| 130 |
< |
sprintf( painCave.errMsg, |
| 131 |
< |
"Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str()); |
| 132 |
< |
painCave.severity = OOPSE_ERROR; |
| 133 |
< |
painCave.isFatal = 1; |
| 134 |
< |
simError(); |
| 126 |
> |
|
| 127 |
> |
for (mol = info->beginMolecule(i); mol != NULL; |
| 128 |
> |
mol = info->nextMolecule(i)) { |
| 129 |
> |
for (integrableObject = mol->beginIntegrableObject(j); |
| 130 |
> |
integrableObject != NULL; |
| 131 |
> |
integrableObject = mol->nextIntegrableObject(j)) { |
| 132 |
> |
|
| 133 |
> |
std::map<std::string, HydroProp>::iterator iter = hydroPropMap.find(integrableObject->getType()); |
| 134 |
> |
if (iter != hydroPropMap.end()) { |
| 135 |
> |
hydroProps_.push_back(iter->second); |
| 136 |
> |
} else { |
| 137 |
> |
sprintf( painCave.errMsg, |
| 138 |
> |
"Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str()); |
| 139 |
> |
painCave.severity = OOPSE_ERROR; |
| 140 |
> |
painCave.isFatal = 1; |
| 141 |
> |
simError(); |
| 142 |
> |
} |
| 143 |
> |
} |
| 144 |
|
} |
| 145 |
|
} else { |
| 146 |
|
|
| 334 |
|
|
| 335 |
|
fdf = 0; |
| 336 |
|
for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
| 337 |
< |
|
| 337 |
> |
|
| 338 |
> |
doLangevinForces = true; |
| 339 |
> |
freezeMolecule = false; |
| 340 |
> |
|
| 341 |
|
if (sphericalBoundaryConditions_) { |
| 342 |
|
|
| 343 |
|
Vector3d molPos = mol->getCom(); |
| 344 |
|
RealType molRad = molPos.length(); |
| 345 |
|
|
| 346 |
|
doLangevinForces = false; |
| 335 |
– |
freezeMolecule = false; |
| 347 |
|
|
| 348 |
|
if (molRad > langevinBufferRadius_) { |
| 349 |
|
doLangevinForces = true; |
