204 |
|
} |
205 |
|
|
206 |
|
for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) { |
207 |
< |
bond->calcForce(); |
207 |
> |
bond->calc_forces(); |
208 |
|
} |
209 |
|
|
210 |
|
for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) { |
211 |
< |
bend->calcForce(); |
211 |
> |
bend->calc_forces(); |
212 |
|
} |
213 |
|
|
214 |
|
for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) { |
215 |
< |
torsion->calcForce(); |
215 |
> |
torsion->calc_forces(); |
216 |
|
} |
217 |
|
|
218 |
|
} |
234 |
|
//} |
235 |
|
|
236 |
|
for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) { |
237 |
< |
potential += bond->getPotential(); |
237 |
> |
potential += bond->get_potential(); |
238 |
|
} |
239 |
|
|
240 |
|
for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) { |
241 |
< |
potential += bend->getPotential(); |
241 |
> |
potential += bend->get_potential(); |
242 |
|
} |
243 |
|
|
244 |
|
for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) { |
245 |
< |
potential += torsion->getPotential(); |
245 |
> |
potential += torsion->get_potential(); |
246 |
|
} |
247 |
|
|
248 |
|
return potential; |