# | Line 50 | Line 50 | |
---|---|---|
50 | #include "brains/ForceManager.hpp" | |
51 | #include "primitives/Molecule.hpp" | |
52 | #include "UseTheForce/doForces_interface.h" | |
53 | < | #define __C |
53 | > | #define __OOPSE_C |
54 | #include "UseTheForce/DarkSide/fInteractionMap.h" | |
55 | #include "utils/simError.h" | |
56 | #include "primitives/Bond.hpp" | |
57 | #include "primitives/Bend.hpp" | |
58 | + | #include "primitives/Torsion.hpp" |
59 | + | #include "primitives/Inversion.hpp" |
60 | namespace oopse { | |
61 | ||
62 | void ForceManager::calcForces(bool needPotential, bool needStress) { | |
# | Line 109 | Line 111 | namespace oopse { | |
111 | Bond* bond; | |
112 | Bend* bend; | |
113 | Torsion* torsion; | |
114 | + | Inversion* inversion; |
115 | SimInfo::MoleculeIterator mi; | |
116 | Molecule::RigidBodyIterator rbIter; | |
117 | Molecule::BondIterator bondIter;; | |
118 | Molecule::BendIterator bendIter; | |
119 | Molecule::TorsionIterator torsionIter; | |
120 | + | Molecule::InversionIterator inversionIter; |
121 | RealType bondPotential = 0.0; | |
122 | RealType bendPotential = 0.0; | |
123 | RealType torsionPotential = 0.0; | |
124 | + | RealType inversionPotential = 0.0; |
125 | ||
126 | //calculate short range interactions | |
127 | for (mol = info_->beginMolecule(mi); mol != NULL; | |
# | Line 176 | Line 181 | namespace oopse { | |
181 | i->second.prev.potential = i->second.curr.potential; | |
182 | i->second.curr.angle = angle; | |
183 | i->second.curr.potential = currTorsionPot; | |
184 | + | i->second.deltaV = fabs(i->second.curr.potential - |
185 | + | i->second.prev.potential); |
186 | + | } |
187 | + | } |
188 | + | |
189 | + | for (inversion = mol->beginInversion(inversionIter); |
190 | + | inversion != NULL; |
191 | + | inversion = mol->nextInversion(inversionIter)) { |
192 | + | RealType angle; |
193 | + | inversion->calcForce(angle); |
194 | + | RealType currInversionPot = inversion->getPotential(); |
195 | + | inversionPotential += inversion->getPotential(); |
196 | + | std::map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion); |
197 | + | if (i == inversionDataSets.end()) { |
198 | + | InversionDataSet dataSet; |
199 | + | dataSet.prev.angle = dataSet.curr.angle = angle; |
200 | + | dataSet.prev.potential = dataSet.curr.potential = currInversionPot; |
201 | + | dataSet.deltaV = 0.0; |
202 | + | inversionDataSets.insert(std::map<Inversion*, InversionDataSet>::value_type(inversion, dataSet)); |
203 | + | }else { |
204 | + | i->second.prev.angle = i->second.curr.angle; |
205 | + | i->second.prev.potential = i->second.curr.potential; |
206 | + | i->second.curr.angle = angle; |
207 | + | i->second.curr.potential = currInversionPot; |
208 | i->second.deltaV = fabs(i->second.curr.potential - | |
209 | i->second.prev.potential); | |
210 | } | |
# | Line 183 | Line 212 | namespace oopse { | |
212 | } | |
213 | ||
214 | RealType shortRangePotential = bondPotential + bendPotential + | |
215 | < | torsionPotential; |
215 | > | torsionPotential + inversionPotential; |
216 | Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); | |
217 | curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential; | |
218 | curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential; | |
219 | curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential; | |
220 | curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential; | |
221 | + | curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential; |
222 | ||
223 | } | |
224 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |