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root/group/trunk/SHAPES/GridBuilder.cpp
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Comparing trunk/SHAPES/GridBuilder.cpp (file contents):
Revision 1277 by chrisfen, Thu Jun 17 21:29:17 2004 UTC vs.
Revision 1279 by chrisfen, Fri Jun 18 19:01:40 2004 UTC

# Line 37 | Line 37 | void GridBuilder::launchProbe(int forceField, vector<d
37          for (i=0; i<bandwidth; i++){            
38                  for (j=0; j<bandwidth; j++){
39                          releaseProbe(startDist);
40 +
41 +                        sigmaGrid.push_back(sigDist);
42 +                        sGrid.push_back(sDist);
43 +                        epsGrid.push_back(epsVal);
44 +                        
45                          stepPhi(phiStep);
46                  }
47                  stepTheta(thetaStep);
# Line 56 | Line 61 | void GridBuilder::releaseProbe(double farPos){
61          double interpFrac;
62          
63          probeCoor = farPos;
64 +        potProgress.clear();
65 +        distProgress.clear();
66          tooClose = 0;
67          epsVal = 0;
68          rhoStep = 0.1; //the distance the probe atom moves between steps
69          
70 +        
71          while (!tooClose){
72                  calcEnergy();
73                  potProgress.push_back(potEnergy);

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