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#include "GridBuilder.hpp" |
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#include "MatVec3.h" |
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#define PI 3.14159265359 |
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double sigTemp, sTemp, epsTemp, sigProbe; |
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double minDist = 10.0; //minimum start distance |
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sList = sGrid; |
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sigList = sigmaGrid; |
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sList = sGrid; |
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epsList = epsGrid; |
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forcefield = forceField; |
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for (k =0; k < gridwidth; k++) { |
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thetaVal = thetaMin + k*thetaStep; |
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printf("Theta step %i\n", k); |
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for (j=0; j < gridwidth; j++) { |
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phiVal = j*phiStep; |
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//s2kit10 is actually taking a grid from -pi/2 to 3pi/3, not 0 to 2pi... |
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phiVal = j*phiStep - 0.5*PI; |
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if (phiVal<0.0) |
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phiVal += 2*PI; |
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rbMol->setEuler(0.0, thetaVal, phiVal); |
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epsOut << epsList[k] << "\n0\n"; |
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} |
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} |
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