ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/brains/ForceManager.cpp
(Generate patch)

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 664 by chuckv, Wed Oct 12 21:57:16 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 163 | Line 165 | namespace oopse {
165      CutoffGroup* cg;
166      Vector3d com;
167      std::vector<Vector3d> rcGroup;
166 –    
167 –    if(info_->getNCutoffGroups() > 0){
168  
169 +    if(info_->getNCutoffGroups() > 0){
170 +
171        for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
172          for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
173            cg->getCOM(com);
# Line 180 | Line 182 | namespace oopse {
182      }
183    
184      //initialize data before passing to fortran
185 <    double longRangePotential = 0.0;
185 >    double longRangePotential[LR_POT_TYPES];
186 >    double lrPot = 0.0;
187 >    
188      Mat3x3d tau;
189      short int passedCalcPot = needPotential;
190      short int passedCalcStress = needStress;
191      int isError = 0;
192  
193 +    for (int i=0; i<LR_POT_TYPES;i++){
194 +      longRangePotential[i]=0.0; //Initialize array
195 +    }
196 +
197 +
198 +
199      doForceLoop( pos,
200                   rc,
201                   A,
# Line 193 | Line 203 | namespace oopse {
203                   frc,
204                   trq,
205                   tau.getArrayPointer(),
206 <                 &longRangePotential,
206 >                 longRangePotential,
207                   &passedCalcPot,
208                   &passedCalcStress,
209                   &isError );
# Line 204 | Line 214 | namespace oopse {
214        painCave.isFatal = 1;
215        simError();
216      }
217 +    for (int i=0; i<LR_POT_TYPES;i++){
218 +      lrPot += longRangePotential[i]; //Quick hack
219 +    }
220  
221      //store the tau and long range potential    
222 <    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
222 >    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
223 >    //  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
224      curSnapshot->statData.setTau(tau);
225    }
226  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines