196 |
|
++i; |
197 |
|
return (i == cutoffGroups_.end()) ? NULL : *i; |
198 |
|
} |
199 |
– |
|
200 |
– |
void Molecule::calcForces() { |
201 |
– |
RigidBody* rb; |
202 |
– |
Bond* bond; |
203 |
– |
Bend* bend; |
204 |
– |
Torsion* torsion; |
205 |
– |
std::vector<RigidBody*>::iterator rbIter; |
206 |
– |
std::vector<Bond*>::iterator bondIter;; |
207 |
– |
std::vector<Bend*>::iterator bendIter; |
208 |
– |
std::vector<Torsion*>::iterator torsionIter; |
209 |
– |
|
210 |
– |
for (rb = beginRigidBody(rbIter); rb != NULL; rb = nextRigidBody(rbIter)) { |
211 |
– |
rb->updateAtoms(); |
212 |
– |
} |
213 |
– |
|
214 |
– |
for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) { |
215 |
– |
bond->calc_forces(); |
216 |
– |
} |
217 |
– |
|
218 |
– |
for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) { |
219 |
– |
bend->calc_forces(); |
220 |
– |
} |
221 |
– |
|
222 |
– |
for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) { |
223 |
– |
torsion->calc_forces(); |
224 |
– |
} |
225 |
– |
|
226 |
– |
} |
227 |
– |
|
228 |
– |
double Molecule::getPotential() { |
229 |
– |
//RigidBody* rb; |
230 |
– |
Bond* bond; |
231 |
– |
Bend* bend; |
232 |
– |
Torsion* torsion; |
233 |
– |
//std::vector<RigidBody*> rbIter; |
234 |
– |
std::vector<Bond*>::iterator bondIter;; |
235 |
– |
std::vector<Bend*>::iterator bendIter; |
236 |
– |
std::vector<Torsion*>::iterator torsionIter; |
199 |
|
|
238 |
– |
double potential = 0; |
239 |
– |
|
240 |
– |
//for (rb = beginRigidBody(rbIter); rb != NULL; rb = nextRigidBody(rbIter)) { |
241 |
– |
// rb->updateAtoms(); |
242 |
– |
//} |
200 |
|
|
244 |
– |
for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) { |
245 |
– |
potential += bond->get_potential(); |
246 |
– |
} |
247 |
– |
|
248 |
– |
for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) { |
249 |
– |
potential += bend->get_potential(); |
250 |
– |
} |
251 |
– |
|
252 |
– |
for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) { |
253 |
– |
potential += torsion->get_potential(); |
254 |
– |
} |
255 |
– |
|
256 |
– |
return potential; |
257 |
– |
} |
258 |
– |
|
201 |
|
Vector3d Molecule::getCom() { |
202 |
|
StuntDouble* sd; |
203 |
|
std::vector<StuntDouble*>::iterator i; |