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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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GridBuilder::GridBuilder(RigidBody* rb, int bandWidth) { |
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GridBuilder::GridBuilder(RigidBody* rb, int gridWidth) { |
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rbMol = rb; |
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bandwidth = bandWidth; |
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thetaStep = PI / bandwidth; |
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gridwidth = gridWidth; |
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thetaStep = PI / gridwidth; |
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thetaMin = thetaStep / 2.0; |
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phiStep = thetaStep * 2.0; |
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} |
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double startDist; |
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double phiVal; |
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double thetaVal; |
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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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//load the probe atom parameters |
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switch(forcefield){ |
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case 1:{ |
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rparHe = 1.4800; |
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epsHe = -0.021270; |
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}; break; |
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case 2:{ |
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rparHe = 1.14; |
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epsHe = 0.0203; |
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}; break; |
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case 3:{ |
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rparHe = 2.28; |
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epsHe = 0.020269601874; |
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}; break; |
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case 4:{ |
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rparHe = 2.5560; |
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epsHe = 0.0200; |
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}; break; |
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case 5:{ |
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rparHe = 1.14; |
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epsHe = 0.0203; |
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}; break; |
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} |
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//first determine the start distance - we always start at least minDist away |
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if (rparHe < 2.2) |
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sigProbe = 2*rparHe/1.12246204831; |
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else |
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sigProbe = rparHe; |
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//determine the start distance - we always start at least minDist away |
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startDist = rbMol->findMaxExtent() + minDist; |
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if (startDist < minDist) |
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startDist = minDist; |
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printf("startDist = %lf\n", startDist); |
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//set the initial orientation of the body and loop over theta values |
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for (k =0; k < bandwidth; k++) { |
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for (k =0; k < gridwidth; k++) { |
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thetaVal = thetaMin + k*thetaStep; |
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for (j=0; j < bandwidth; j++) { |
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for (j=0; j < gridwidth; j++) { |
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phiVal = j*phiStep; |
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printf("setting Euler, phi = %lf\ttheta = %lf\n", phiVal, thetaVal); |
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rbMol->setEuler(0.0, thetaVal, phiVal); |
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releaseProbe(startDist); |
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printf("found sigDist = %lf\t sDist = %lf \t epsVal = %lf\n", |
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sigDist, sDist, epsVal); |
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sigList.push_back(sigDist); |
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sList.push_back(sDist); |
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epsList.push_back(epsVal); |
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//translate the values to sigma, s, and epsilon of the rigid body |
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sigTemp = 2*sigDist - sigProbe; |
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sTemp = (2*(sDist - sigDist))/(0.122462048309) - sigProbe; |
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epsTemp = pow(epsVal, 2)/fabs(epsHe); |
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sigList.push_back(sigTemp); |
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sList.push_back(sTemp); |
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epsList.push_back(epsTemp); |
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} |
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} |
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} |
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double rXij, rYij, rZij; |
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double rijSquared; |
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double rValSquared, rValPowerSix; |
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double rparHe, epsHe; |
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double atomRpar, atomEps; |
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double rbAtomPos[3]; |
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//first get the probe atom parameters |
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switch(forcefield){ |
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case 1:{ |
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rparHe = 1.4800; |
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epsHe = -0.021270; |
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}; break; |
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case 2:{ |
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rparHe = 1.14; |
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epsHe = 0.0203; |
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}; break; |
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case 3:{ |
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rparHe = 2.28; |
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epsHe = 0.020269601874; |
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}; break; |
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case 4:{ |
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rparHe = 2.5560; |
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epsHe = 0.0200; |
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}; break; |
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case 5:{ |
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rparHe = 1.14; |
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epsHe = 0.0203; |
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}; break; |
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} |
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potEnergy = 0.0; |
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rbMol->getAtomPos(rbAtomPos, 0); |
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printf("atom0 pos = %lf\t%lf\t%lf\n", rbAtomPos[0], rbAtomPos[1], rbAtomPos[2]); |
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for(i=0; i<rbMol->getNumAtoms(); i++){ |
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rbMol->getAtomPos(rbAtomPos, i); |
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rijSquared = rXij * rXij + rYij * rYij + rZij * rZij; |
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//in the interest of keeping the code more compact, we are being less efficient by placing |
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//a switch statement in the calculation loop |
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//in the interest of keeping the code more compact, we are being less |
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//efficient by placing a switch statement in the calculation loop |
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switch(forcefield){ |
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case 1:{ |
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//we are using the CHARMm force field |
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epsOut << epsList[k] << "\n0\n"; |
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} |
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} |
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