# | Line 37 | Line 37 | void GridBuilder::launchProbe(int forceField, vector<d | |
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37 | for (i=0; i<bandwidth; i++){ | |
38 | for (j=0; j<bandwidth; j++){ | |
39 | releaseProbe(startDist); | |
40 | < | |
40 | > | |
41 | sigmaGrid.push_back(sigDist); | |
42 | sGrid.push_back(sDist); | |
43 | epsGrid.push_back(epsVal); | |
# | Line 61 | 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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> | Changed lines |