| 128 |
|
|
| 129 |
|
} |
| 130 |
|
|
| 131 |
< |
double shortRangePotential = 0.0; |
| 131 |
> |
|
| 132 |
> |
double bondPotential = 0.0; |
| 133 |
> |
double bendPotential = 0.0; |
| 134 |
> |
double torsionPotential = 0.0; |
| 135 |
> |
|
| 136 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
| 133 |
– |
shortRangePotential += mol->getPotential(); |
| 134 |
– |
} |
| 137 |
|
|
| 138 |
+ |
for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
| 139 |
+ |
bondPotential += bond->getPotential(); |
| 140 |
+ |
} |
| 141 |
+ |
|
| 142 |
+ |
for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
| 143 |
+ |
bendPotential += bend->getPotential(); |
| 144 |
+ |
} |
| 145 |
+ |
|
| 146 |
+ |
for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
| 147 |
+ |
torsionPotential += torsion->getPotential(); |
| 148 |
+ |
} |
| 149 |
+ |
|
| 150 |
+ |
} |
| 151 |
+ |
|
| 152 |
+ |
double shortRangePotential = bondPotential + bendPotential + torsionPotential; |
| 153 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 154 |
|
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential; |
| 155 |
+ |
curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential; |
| 156 |
+ |
curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential; |
| 157 |
+ |
curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential; |
| 158 |
+ |
|
| 159 |
|
} |
| 160 |
|
|
| 161 |
|
void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) { |
