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tim |
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#include <math.h> |
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#include "OOPSEMinimizer.hpp" |
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OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff , |
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MinimizerParameterSet * param) |
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:RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){ |
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tStats = new Thermo(info); |
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dumpOut = new DumpWriter(info); |
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statOut = new StatWriter(info); |
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paramSet = param; |
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calcDim(); |
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curX = getCoor(); |
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curG.resize(ndim); |
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preMove(); |
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} |
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OOPSEMinimizer::~OOPSEMinimizer(){ |
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delete tStats; |
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delete dumpOut; |
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delete statOut; |
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delete paramSet; |
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} |
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void OOPSEMinimizer::calcEnergyGradient(vector<double>& x, vector<double>& grad, |
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double& energy, int& status){ |
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DirectionalAtom* dAtom; |
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int index; |
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double force[3]; |
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double dAtomGrad[6]; |
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int shakeStatus; |
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setCoor(x); |
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if (nConstrained && bShake){ |
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shakeStatus = shakeR(); |
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} |
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calcForce(1, 1); |
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if (nConstrained && bShake){ |
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shakeStatus |= shakeF(); |
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} |
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x = getCoor(); |
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index = 0; |
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gezelter |
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for(int i = 0; i < integrableObjects.size(); i++){ |
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gezelter |
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if (integrableObjects[i]->isDirectional()) { |
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gezelter |
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integrableObjects[i]->getGrad(dAtomGrad); |
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//gradient is equal to -f |
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grad[index++] = -dAtomGrad[0]; |
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grad[index++] = -dAtomGrad[1]; |
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grad[index++] = -dAtomGrad[2]; |
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grad[index++] = -dAtomGrad[3]; |
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grad[index++] = -dAtomGrad[4]; |
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grad[index++] = -dAtomGrad[5]; |
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} |
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else{ |
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gezelter |
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integrableObjects[i]->getFrc(force); |
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grad[index++] = -force[0]; |
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grad[index++] = -force[1]; |
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grad[index++] = -force[2]; |
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} |
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} |
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energy = tStats->getPotential(); |
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status = shakeStatus; |
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} |
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/** |
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* |
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*/ |
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void OOPSEMinimizer::setCoor(vector<double>& x){ |
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DirectionalAtom* dAtom; |
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int index; |
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double position[3]; |
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double eulerAngle[3]; |
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index = 0; |
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gezelter |
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for(int i = 0; i < integrableObjects.size(); i++){ |
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position[0] = x[index++]; |
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position[1] = x[index++]; |
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position[2] = x[index++]; |
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gezelter |
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integrableObjects[i]->setPos(position); |
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gezelter |
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if (integrableObjects[i]->isDirectional()){ |
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eulerAngle[0] = x[index++]; |
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eulerAngle[1] = x[index++]; |
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eulerAngle[2] = x[index++]; |
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gezelter |
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integrableObjects[i]->setEuler(eulerAngle[0], |
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eulerAngle[1], |
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eulerAngle[2]); |
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} |
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} |
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} |
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/** |
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* |
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*/ |
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vector<double> OOPSEMinimizer::getCoor(){ |
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DirectionalAtom* dAtom; |
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int index; |
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double position[3]; |
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double eulerAngle[3]; |
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vector<double> x; |
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x.resize(getDim()); |
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index = 0; |
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gezelter |
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for(int i = 0; i < integrableObjects.size(); i++){ |
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integrableObjects[i]->getPos(position); |
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x[index++] = position[0]; |
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x[index++] = position[1]; |
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x[index++] = position[2]; |
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gezelter |
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if (integrableObjects[i]->isDirectional()){ |
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gezelter |
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integrableObjects[i]->getEulerAngles(eulerAngle); |
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x[index++] = eulerAngle[0]; |
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x[index++] = eulerAngle[1]; |
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x[index++] = eulerAngle[2]; |
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} |
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} |
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return x; |
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} |
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int OOPSEMinimizer::shakeR(){ |
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int i, j; |
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int done; |
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double posA[3], posB[3]; |
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double velA[3], velB[3]; |
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double pab[3]; |
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double rab[3]; |
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int a, b, ax, ay, az, bx, by, bz; |
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double rma, rmb; |
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double dx, dy, dz; |
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double rpab; |
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double rabsq, pabsq, rpabsq; |
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double diffsq; |
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double gab; |
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int iteration; |
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for (i = 0; i < nAtoms; i++){ |
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moving[i] = 0; |
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moved[i] = 1; |
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} |
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iteration = 0; |
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done = 0; |
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while (!done && (iteration < maxIteration)){ |
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done = 1; |
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for (i = 0; i < nConstrained; i++){ |
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a = constrainedA[i]; |
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b = constrainedB[i]; |
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ax = (a * 3) + 0; |
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ay = (a * 3) + 1; |
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az = (a * 3) + 2; |
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bx = (b * 3) + 0; |
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by = (b * 3) + 1; |
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bz = (b * 3) + 2; |
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if (moved[a] || moved[b]){ |
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atoms[a]->getPos(posA); |
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atoms[b]->getPos(posB); |
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for (j = 0; j < 3; j++) |
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pab[j] = posA[j] - posB[j]; |
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//periodic boundary condition |
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info->wrapVector(pab); |
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pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
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rabsq = constrainedDsqr[i]; |
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diffsq = rabsq - pabsq; |
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// the original rattle code from alan tidesley |
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if (fabs(diffsq) > (tol * rabsq * 2)){ |
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rab[0] = oldPos[ax] - oldPos[bx]; |
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rab[1] = oldPos[ay] - oldPos[by]; |
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rab[2] = oldPos[az] - oldPos[bz]; |
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info->wrapVector(rab); |
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rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
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rpabsq = rpab * rpab; |
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if (rpabsq < (rabsq * -diffsq)){ |
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#ifdef IS_MPI |
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a = atoms[a]->getGlobalIndex(); |
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b = atoms[b]->getGlobalIndex(); |
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#endif //is_mpi |
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//cerr << "Waring: constraint failure" << endl; |
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gab = sqrt(rabsq/pabsq); |
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rab[0] = (posA[0] - posB[0])*gab; |
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rab[1]= (posA[1] - posB[1])*gab; |
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rab[2] = (posA[2] - posB[2])*gab; |
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info->wrapVector(rab); |
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rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
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} |
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//rma = 1.0 / atoms[a]->getMass(); |
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//rmb = 1.0 / atoms[b]->getMass(); |
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rma = 1.0; |
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rmb =1.0; |
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gab = diffsq / (2.0 * (rma + rmb) * rpab); |
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dx = rab[0] * gab; |
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dy = rab[1] * gab; |
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dz = rab[2] * gab; |
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posA[0] += rma * dx; |
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posA[1] += rma * dy; |
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posA[2] += rma * dz; |
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atoms[a]->setPos(posA); |
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posB[0] -= rmb * dx; |
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posB[1] -= rmb * dy; |
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posB[2] -= rmb * dz; |
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atoms[b]->setPos(posB); |
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moving[a] = 1; |
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moving[b] = 1; |
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done = 0; |
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} |
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} |
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} |
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for (i = 0; i < nAtoms; i++){ |
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moved[i] = moving[i]; |
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moving[i] = 0; |
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} |
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iteration++; |
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} |
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if (!done){ |
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cerr << "Waring: can not constraint within maxIteration" << endl; |
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return -1; |
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} |
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else |
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return 1; |
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} |
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//remove constraint force along the bond direction |
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int OOPSEMinimizer::shakeF(){ |
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int i, j; |
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int done; |
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double posA[3], posB[3]; |
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double frcA[3], frcB[3]; |
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double rab[3], fpab[3]; |
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int a, b, ax, ay, az, bx, by, bz; |
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double rma, rmb; |
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double rvab; |
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double gab; |
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double rabsq; |
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double rfab; |
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int iteration; |
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for (i = 0; i < nAtoms; i++){ |
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moving[i] = 0; |
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moved[i] = 1; |
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} |
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done = 0; |
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iteration = 0; |
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while (!done && (iteration < maxIteration)){ |
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done = 1; |
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for (i = 0; i < nConstrained; i++){ |
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a = constrainedA[i]; |
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b = constrainedB[i]; |
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ax = (a * 3) + 0; |
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ay = (a * 3) + 1; |
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az = (a * 3) + 2; |
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bx = (b * 3) + 0; |
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by = (b * 3) + 1; |
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bz = (b * 3) + 2; |
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if (moved[a] || moved[b]){ |
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atoms[a]->getPos(posA); |
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atoms[b]->getPos(posB); |
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for (j = 0; j < 3; j++) |
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rab[j] = posA[j] - posB[j]; |
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info->wrapVector(rab); |
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atoms[a]->getFrc(frcA); |
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atoms[b]->getFrc(frcB); |
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//rma = 1.0 / atoms[a]->getMass(); |
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//rmb = 1.0 / atoms[b]->getMass(); |
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rma = 1.0; |
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rmb = 1.0; |
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fpab[0] = frcA[0] * rma - frcB[0] * rmb; |
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fpab[1] = frcA[1] * rma - frcB[1] * rmb; |
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fpab[2] = frcA[2] * rma - frcB[2] * rmb; |
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gab=fpab[0] * fpab[0] + fpab[1] * fpab[1] + fpab[2] * fpab[2]; |
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if (gab < 1.0) |
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gab = 1.0; |
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rabsq = rab[0] * rab[0] + rab[1] * rab[1] + rab[2] * rab[2]; |
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rfab = rab[0] * fpab[0] + rab[1] * fpab[1] + rab[2] * fpab[2]; |
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if (fabs(rfab) > sqrt(rabsq*gab) * 0.00001){ |
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gab = -rfab /(rabsq*(rma + rmb)); |
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frcA[0] = rab[0] * gab; |
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frcA[1] = rab[1] * gab; |
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frcA[2] = rab[2] * gab; |
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atoms[a]->addFrc(frcA); |
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frcB[0] = -rab[0] * gab; |
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frcB[1] = -rab[1] * gab; |
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frcB[2] = -rab[2] * gab; |
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atoms[b]->addFrc(frcB); |
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moving[a] = 1; |
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moving[b] = 1; |
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done = 0; |
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} |
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} |
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} |
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for (i = 0; i < nAtoms; i++){ |
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moved[i] = moving[i]; |
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moving[i] = 0; |
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} |
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iteration++; |
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} |
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if (!done){ |
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cerr << "Waring: can not constraint within maxIteration" << endl; |
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return -1; |
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} |
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else |
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return 1; |
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} |
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//calculate the value of object function |
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void OOPSEMinimizer::calcF(){ |
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calcEnergyGradient(curX, curG, curF, egEvalStatus); |
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} |
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void OOPSEMinimizer::calcF(vector<double>& x, double&f, int& status){ |
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vector<double> tempG; |
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tempG.resize(x.size()); |
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calcEnergyGradient(x, tempG, f, status); |
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} |
412 |
|
|
|
413 |
|
|
//calculate the gradient |
414 |
|
|
void OOPSEMinimizer::calcG(){ |
415 |
|
|
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
416 |
|
|
} |
417 |
|
|
|
418 |
|
|
void OOPSEMinimizer::calcG(vector<double>& x, vector<double>& g, double& f, int& status){ |
419 |
|
|
calcEnergyGradient(x, g, f, status); |
420 |
|
|
} |
421 |
|
|
|
422 |
|
|
void OOPSEMinimizer::calcDim(){ |
423 |
|
|
DirectionalAtom* dAtom; |
424 |
|
|
|
425 |
|
|
ndim = 0; |
426 |
|
|
|
427 |
gezelter |
1097 |
for(int i = 0; i < integrableObjects.size(); i++){ |
428 |
tim |
1064 |
ndim += 3; |
429 |
gezelter |
1097 |
if (integrableObjects[i]->isDirectional()) |
430 |
tim |
1064 |
ndim += 3; |
431 |
|
|
} |
432 |
|
|
} |
433 |
|
|
|
434 |
|
|
void OOPSEMinimizer::setX(vector < double > & x){ |
435 |
|
|
|
436 |
|
|
if (x.size() != ndim && bVerbose){ |
437 |
|
|
//sprintf(painCave.errMsg, |
438 |
|
|
// "OOPSEMinimizer Error: dimesion of x and curX does not match\n"); |
439 |
|
|
// painCave.isFatal = 1; |
440 |
|
|
// simError(); |
441 |
|
|
} |
442 |
|
|
|
443 |
|
|
curX = x; |
444 |
|
|
} |
445 |
|
|
|
446 |
|
|
void OOPSEMinimizer::setG(vector < double > & g){ |
447 |
|
|
|
448 |
|
|
if (g.size() != ndim && bVerbose){ |
449 |
|
|
//sprintf(painCave.errMsg, |
450 |
|
|
// "OOPSEMinimizer Error: dimesion of g and curG does not match\n"); |
451 |
|
|
// painCave.isFatal = 1; |
452 |
|
|
//simError(); |
453 |
|
|
} |
454 |
|
|
|
455 |
|
|
curG = g; |
456 |
|
|
} |
457 |
|
|
|
458 |
|
|
void OOPSEMinimizer::writeOut(vector<double>& x, double iter){ |
459 |
|
|
|
460 |
|
|
setX(x); |
461 |
|
|
|
462 |
|
|
calcG(); |
463 |
|
|
|
464 |
|
|
dumpOut->writeDump(iter); |
465 |
|
|
statOut->writeStat(iter); |
466 |
|
|
} |
467 |
|
|
|
468 |
|
|
|
469 |
|
|
void OOPSEMinimizer::printMinimizerInfo(){ |
470 |
|
|
cout << "--------------------------------------------------------------------" << endl; |
471 |
|
|
cout << minimizerName << endl; |
472 |
|
|
cout << "minimization parameter set" << endl; |
473 |
|
|
cout << "function tolerance = " << paramSet->getFTol() << endl; |
474 |
|
|
cout << "gradient tolerance = " << paramSet->getGTol() << endl; |
475 |
|
|
cout << "step tolerance = "<< paramSet->getFTol() << endl; |
476 |
|
|
cout << "absolute gradient tolerance = " << endl; |
477 |
|
|
cout << "max iteration = " << paramSet->getMaxIteration() << endl; |
478 |
|
|
cout << "max line search iteration = " << paramSet->getLineSearchMaxIteration() <<endl; |
479 |
|
|
cout << "shake algorithm = " << bShake << endl; |
480 |
|
|
cout << "--------------------------------------------------------------------" << endl; |
481 |
|
|
|
482 |
|
|
} |
483 |
|
|
|
484 |
|
|
/** |
485 |
|
|
* In thoery, we need to find the minimum along the search direction |
486 |
tim |
1108 |
* However, function evaluation is too expensive. |
487 |
tim |
1064 |
* At the very begining of the problem, we check the search direction and make sure |
488 |
|
|
* it is a descent direction |
489 |
|
|
* we will compare the energy of two end points, |
490 |
|
|
* if the right end point has lower energy, we just take it |
491 |
|
|
* |
492 |
|
|
* |
493 |
|
|
* |
494 |
|
|
*/ |
495 |
|
|
|
496 |
|
|
int OOPSEMinimizer::doLineSearch(vector<double>& direction, double stepSize){ |
497 |
|
|
vector<double> xa; |
498 |
|
|
vector<double> xb; |
499 |
|
|
vector<double> xc; |
500 |
|
|
vector<double> ga; |
501 |
|
|
vector<double> gb; |
502 |
|
|
vector<double> gc; |
503 |
|
|
double fa; |
504 |
|
|
double fb; |
505 |
|
|
double fc; |
506 |
|
|
double a; |
507 |
|
|
double b; |
508 |
|
|
double c; |
509 |
|
|
int status; |
510 |
|
|
double initSlope; |
511 |
|
|
double slopeA; |
512 |
|
|
double slopeB; |
513 |
|
|
double slopeC; |
514 |
|
|
bool foundLower; |
515 |
|
|
int iter; |
516 |
|
|
int maxLSIter; |
517 |
|
|
double mu; |
518 |
|
|
double eta; |
519 |
|
|
double ftol; |
520 |
tim |
1074 |
double lsTol; |
521 |
tim |
1064 |
|
522 |
|
|
xa.resize(ndim); |
523 |
|
|
xb.resize(ndim); |
524 |
|
|
xc.resize(ndim); |
525 |
|
|
|
526 |
|
|
ga.resize(ndim); |
527 |
|
|
gb.resize(ndim); |
528 |
|
|
gc.resize(ndim); |
529 |
|
|
|
530 |
|
|
a = 0.0; |
531 |
|
|
fa = curF; |
532 |
|
|
xa = curX; |
533 |
|
|
ga = curG; |
534 |
|
|
c = a + stepSize; |
535 |
|
|
ftol = paramSet->getFTol(); |
536 |
tim |
1074 |
lsTol = paramSet->getLineSearchTol(); |
537 |
tim |
1064 |
|
538 |
|
|
//calculate the derivative at a = 0 |
539 |
|
|
for (size_t i = 0; i < ndim; i++) |
540 |
|
|
slopeA += curG[i]*direction[i]; |
541 |
|
|
|
542 |
|
|
initSlope = slopeA; |
543 |
|
|
|
544 |
|
|
// if going uphill, use negative gradient as searching direction |
545 |
|
|
if (slopeA > 0) { |
546 |
|
|
|
547 |
|
|
if (bVerbose){ |
548 |
|
|
cout << "LineSearch Warning: initial searching direction is not a descent searching direction, " |
549 |
|
|
<< " use negative gradient instead. Therefore, finding a smaller vaule of function " |
550 |
|
|
<< " is guaranteed" |
551 |
|
|
<< endl; |
552 |
|
|
} |
553 |
|
|
|
554 |
|
|
for (size_t i = 0; i < ndim; i++) |
555 |
|
|
direction[i] = -curG[i]; |
556 |
|
|
|
557 |
|
|
for (size_t i = 0; i < ndim; i++) |
558 |
|
|
slopeA += curG[i]*direction[i]; |
559 |
|
|
|
560 |
|
|
initSlope = slopeA; |
561 |
|
|
} |
562 |
|
|
|
563 |
|
|
// Take a trial step |
564 |
|
|
for(size_t i = 0; i < ndim; i++) |
565 |
|
|
xc[i] = curX[i] + direction[i] * c; |
566 |
|
|
|
567 |
|
|
calcG(xc, gc, fc, status); |
568 |
|
|
|
569 |
|
|
if (status < 0){ |
570 |
|
|
if (bVerbose) |
571 |
|
|
cerr << "Function Evaluation Error" << endl; |
572 |
|
|
} |
573 |
|
|
|
574 |
|
|
//calculate the derivative at c |
575 |
|
|
slopeC = 0; |
576 |
|
|
for (size_t i = 0; i < ndim; i++) |
577 |
|
|
slopeC += gc[i]*direction[i]; |
578 |
|
|
|
579 |
|
|
// found a lower point |
580 |
|
|
if (fc < fa) { |
581 |
|
|
curX = xc; |
582 |
|
|
curG = gc; |
583 |
|
|
curF = fc; |
584 |
|
|
return LS_SUCCEED; |
585 |
|
|
} |
586 |
|
|
else { |
587 |
|
|
|
588 |
|
|
if (slopeC > 0) |
589 |
|
|
stepSize *= 0.618034; |
590 |
|
|
} |
591 |
|
|
|
592 |
|
|
maxLSIter = paramSet->getLineSearchMaxIteration(); |
593 |
|
|
|
594 |
|
|
iter = 0; |
595 |
|
|
|
596 |
|
|
do { |
597 |
|
|
// Select a new trial point. |
598 |
|
|
// If the derivatives at points a & c have different sign we use cubic interpolate |
599 |
|
|
//if (slopeC > 0){ |
600 |
|
|
eta = 3 *(fa -fc) /(c - a) + slopeA + slopeC; |
601 |
|
|
mu = sqrt(eta * eta - slopeA * slopeC); |
602 |
|
|
b = a + (c - a) * (1 - (slopeC + mu - eta) /(slopeC - slopeA + 2 * mu)); |
603 |
tim |
1074 |
|
604 |
|
|
if (b < lsTol){ |
605 |
|
|
if (bVerbose) |
606 |
|
|
cout << "stepSize is less than line search tolerance" << endl; |
607 |
|
|
break; |
608 |
|
|
} |
609 |
tim |
1064 |
//} |
610 |
|
|
|
611 |
|
|
// Take a trial step to this new point - new coords in xb |
612 |
|
|
for(size_t i = 0; i < ndim; i++) |
613 |
|
|
xb[i] = curX[i] + direction[i] * b; |
614 |
|
|
|
615 |
|
|
//function evaluation |
616 |
|
|
calcG(xb, gb, fb, status); |
617 |
|
|
|
618 |
|
|
if (status < 0){ |
619 |
|
|
if (bVerbose) |
620 |
|
|
cerr << "Function Evaluation Error" << endl; |
621 |
|
|
} |
622 |
|
|
|
623 |
|
|
//calculate the derivative at c |
624 |
|
|
slopeB = 0; |
625 |
|
|
for (size_t i = 0; i < ndim; i++) |
626 |
|
|
slopeB += gb[i]*direction[i]; |
627 |
|
|
|
628 |
|
|
//Amijo Rule to stop the line search |
629 |
|
|
if (fb <= curF + initSlope * ftol * b) { |
630 |
|
|
curF = fb; |
631 |
|
|
curX = xb; |
632 |
|
|
curG = gb; |
633 |
|
|
return LS_SUCCEED; |
634 |
|
|
} |
635 |
|
|
|
636 |
|
|
if (slopeB <0 && fb < fa) { |
637 |
|
|
//replace a by b |
638 |
|
|
fa = fb; |
639 |
|
|
a = b; |
640 |
|
|
slopeA = slopeB; |
641 |
|
|
|
642 |
|
|
// swap coord a/b |
643 |
|
|
std::swap(xa, xb); |
644 |
|
|
std::swap(ga, gb); |
645 |
|
|
} |
646 |
|
|
else { |
647 |
|
|
//replace c by b |
648 |
|
|
fc = fb; |
649 |
|
|
c = b; |
650 |
|
|
slopeC = slopeB; |
651 |
|
|
|
652 |
|
|
// swap coord b/c |
653 |
|
|
std::swap(gb, gc); |
654 |
|
|
std::swap(xb, xc); |
655 |
|
|
} |
656 |
|
|
|
657 |
|
|
|
658 |
|
|
iter++; |
659 |
|
|
} while((fb > fa || fb > fc) && (iter < maxLSIter)); |
660 |
|
|
|
661 |
|
|
if(fb < curF || iter >= maxLSIter) { |
662 |
|
|
//could not find a lower value, we might just go uphill. |
663 |
|
|
return LS_ERROR; |
664 |
|
|
} |
665 |
|
|
|
666 |
|
|
//select the end point |
667 |
|
|
|
668 |
|
|
if (fa <= fc) { |
669 |
|
|
curX = xa; |
670 |
|
|
curG = ga; |
671 |
|
|
curF = fa; |
672 |
|
|
} |
673 |
|
|
else { |
674 |
|
|
curX = xc; |
675 |
|
|
curG = gc; |
676 |
|
|
curF = fc; |
677 |
|
|
} |
678 |
|
|
|
679 |
|
|
return LS_SUCCEED; |
680 |
|
|
|
681 |
|
|
} |
682 |
|
|
|
683 |
|
|
void OOPSEMinimizer::minimize(){ |
684 |
|
|
|
685 |
|
|
int convgStatus; |
686 |
|
|
int stepStatus; |
687 |
|
|
int maxIter; |
688 |
|
|
//int resetFrq; |
689 |
|
|
//int nextResetIter; |
690 |
|
|
int writeFrq; |
691 |
|
|
int nextWriteIter; |
692 |
|
|
|
693 |
|
|
if (bVerbose) |
694 |
|
|
printMinimizerInfo(); |
695 |
|
|
|
696 |
|
|
init(); |
697 |
|
|
|
698 |
|
|
//resetFrq = paramSet->getResetFrq(); |
699 |
|
|
//nextResetIter = resetFrq; |
700 |
|
|
|
701 |
|
|
writeFrq = paramSet->getWriteFrq(); |
702 |
|
|
nextWriteIter = writeFrq; |
703 |
|
|
|
704 |
|
|
maxIter = paramSet->getMaxIteration(); |
705 |
|
|
|
706 |
|
|
for (curIter = 1; curIter <= maxIter; curIter++){ |
707 |
|
|
|
708 |
|
|
stepStatus = step(); |
709 |
|
|
|
710 |
|
|
if (stepStatus < 0){ |
711 |
|
|
saveResult(); |
712 |
|
|
minStatus = MIN_LSERROR; |
713 |
|
|
cerr << "OOPSEMinimizer Error: line search error, please try a small stepsize" << endl; |
714 |
|
|
return; |
715 |
|
|
} |
716 |
|
|
|
717 |
|
|
if (curIter == nextWriteIter){ |
718 |
|
|
nextWriteIter += writeFrq; |
719 |
|
|
writeOut(curX, curIter); |
720 |
|
|
} |
721 |
|
|
|
722 |
|
|
//if (curIter == nextResetIter){ |
723 |
|
|
// reset(); |
724 |
|
|
// nextResetIter += resetFrq; |
725 |
|
|
//} |
726 |
|
|
|
727 |
|
|
convgStatus = checkConvg(); |
728 |
|
|
|
729 |
|
|
if (convgStatus > 0){ |
730 |
|
|
saveResult(); |
731 |
|
|
minStatus = MIN_CONVERGE; |
732 |
|
|
return; |
733 |
|
|
} |
734 |
|
|
|
735 |
|
|
prepareStep(); |
736 |
|
|
|
737 |
|
|
} |
738 |
|
|
|
739 |
|
|
|
740 |
|
|
if (bVerbose) { |
741 |
|
|
cout << "OOPSEMinimizer Warning: " |
742 |
|
|
<< minimizerName << " algorithm did not converge within " |
743 |
|
|
<< maxIter << " iteration" << endl; |
744 |
|
|
} |
745 |
|
|
minStatus = MIN_MAXITER; |
746 |
|
|
saveResult(); |
747 |
|
|
|
748 |
|
|
} |