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; |