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root/group/branches/new_design/OOPSE-2.0/src/primitives/Molecule.cpp
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Comparing branches/new_design/OOPSE-2.0/src/primitives/Molecule.cpp (file contents):
Revision 1737 by tim, Fri Nov 12 07:05:43 2004 UTC vs.
Revision 1738 by tim, Sat Nov 13 05:08:12 2004 UTC

# Line 196 | Line 196 | CutoffGroup* Molecule::nextCutoffGroup(std::vector<Cut
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;

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