| # | Line 68 | Line 68 | void GridBuilder::launchProbe(int forceField, vector<d | |
|---|---|---|
| 68 | for (k =0; k < gridwidth; k++) { | |
| 69 | thetaVal = thetaMin + k*thetaStep; | |
| 70 | for (j=0; j < gridwidth; j++) { | |
| 71 | < | phiVal = j*phiStep + 0.5*PI; |
| 72 | < | if (phiVal>=2*PI) |
| 73 | < | phiVal -= 2*PI; |
| 71 | > | //s2kit10 is actually taking a grid from -pi/2 to 3pi/3, not 0 to 2pi... |
| 72 | > | phiVal = j*phiStep - 0.5*PI; |
| 73 | > | if (phiVal<0.0) |
| 74 | > | phiVal += 2*PI; |
| 75 | ||
| 76 | rbMol->setEuler(0.0, thetaVal, phiVal); | |
| 77 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |