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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 681 by tim, Mon Oct 17 23:13:44 2005 UTC

# Line 50 | Line 50
50   #include "brains/ForceManager.hpp"
51   #include "primitives/Molecule.hpp"
52   #include "UseTheForce/doForces_interface.h"
53 + #define __C
54 + #include "UseTheForce/DarkSide/fInteractionMap.h"
55   #include "utils/simError.h"
56   namespace oopse {
57  
# Line 126 | Line 128 | namespace oopse {
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)) {
131 –      shortRangePotential += mol->getPotential();
132 –    }
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) {
# Line 163 | Line 186 | namespace oopse {
186      CutoffGroup* cg;
187      Vector3d com;
188      std::vector<Vector3d> rcGroup;
166 –    
167 –    if(info_->getNCutoffGroups() > 0){
189  
190 +    if(info_->getNCutoffGroups() > 0){
191 +
192        for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
193          for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
194            cg->getCOM(com);
# Line 180 | Line 203 | namespace oopse {
203      }
204    
205      //initialize data before passing to fortran
206 <    double longRangePotential = 0.0;
206 >    double longRangePotential[LR_POT_TYPES];
207 >    double lrPot = 0.0;
208 >    
209      Mat3x3d tau;
210      short int passedCalcPot = needPotential;
211      short int passedCalcStress = needStress;
212      int isError = 0;
213  
214 +    for (int i=0; i<LR_POT_TYPES;i++){
215 +      longRangePotential[i]=0.0; //Initialize array
216 +    }
217 +
218 +
219 +
220      doForceLoop( pos,
221                   rc,
222                   A,
# Line 193 | Line 224 | namespace oopse {
224                   frc,
225                   trq,
226                   tau.getArrayPointer(),
227 <                 &longRangePotential,
227 >                 longRangePotential,
228                   &passedCalcPot,
229                   &passedCalcStress,
230                   &isError );
# Line 204 | Line 235 | namespace oopse {
235        painCave.isFatal = 1;
236        simError();
237      }
238 +    for (int i=0; i<LR_POT_TYPES;i++){
239 +      lrPot += longRangePotential[i]; //Quick hack
240 +    }
241  
242      //store the tau and long range potential    
243 <    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
243 >    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
244 >    //  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
245 >    curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
246 >    curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
247 >
248      curSnapshot->statData.setTau(tau);
249    }
250  

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