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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC

# Line 55 | Line 55
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    

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