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#include <math.h> |
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#include "minimizers/OOPSEMinimizer.hpp" |
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#include "integrators/Integrator.cpp" |
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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), bShake(true), bVerbose(false) { |
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dumpOut = NULL; |
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statOut = NULL; |
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tStats = new Thermo(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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if(dumpOut) |
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delete dumpOut; |
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if(statOut) |
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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, std::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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status = 1; |
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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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for(int i = 0; i < integrableObjects.size(); i++){ |
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if (integrableObjects[i]->isDirectional()) { |
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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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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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} |
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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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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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integrableObjects[i]->setPos(position); |
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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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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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std::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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std::vector<double> x; |
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x.resize(getDim()); |
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index = 0; |
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for(int i = 0; i < integrableObjects.size(); i++){ |
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position = integrableObjects[i]->getPos(); |
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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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|
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if (integrableObjects[i]->isDirectional()){ |
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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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|
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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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|
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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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} |
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iteration = 0; |
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done = 0; |
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|
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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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|
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|
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if (moved[a] || moved[b]){ |
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posA = atoms[a]->getPos(); |
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posB = atoms[b]->getPos(); |
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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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|
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rabsq = constrainedDsqr[i]; |
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|
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diffsq = rabsq - pabsq; |
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|
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// the original rattle code from alan tidesley |
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|
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if (fabs(diffsq) > (tol * rabsq * 2)){ |
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|
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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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|
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|
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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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|
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|
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|
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if (rpabsq < (rabsq * -diffsq)){ |
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|
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#ifdef IS_MPI |
| 456 |
|
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a = atoms[a]->getGlobalIndex(); |
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|
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b = atoms[b]->getGlobalIndex(); |
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|
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#endif //is_mpi |
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|
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//cerr << "Waring: constraint failure" << endl; |
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|
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gab = sqrt(rabsq/pabsq); |
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|
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rab[0] = (posA[0] - posB[0])*gab; |
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|
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rab[1]= (posA[1] - posB[1])*gab; |
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|
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rab[2] = (posA[2] - posB[2])*gab; |
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|
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|
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|
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info->wrapVector(rab); |
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|
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|
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|
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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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|
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|
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} |
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|
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|
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|
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//rma = 1.0 / atoms[a]->getMass(); |
| 488 |
|
| 489 |
//rmb = 1.0 / atoms[b]->getMass(); |
| 490 |
|
| 491 |
rma = 1.0; |
| 492 |
|
| 493 |
rmb =1.0; |
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|
| 495 |
|
| 496 |
|
| 497 |
gab = diffsq / (2.0 * (rma + rmb) * rpab); |
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|
| 499 |
|
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|
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dx = rab[0] * gab; |
| 502 |
|
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dy = rab[1] * gab; |
| 504 |
|
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dz = rab[2] * gab; |
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|
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|
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|
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posA[0] += rma * dx; |
| 510 |
|
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posA[1] += rma * dy; |
| 512 |
|
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posA[2] += rma * dz; |
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|
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|
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|
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atoms[a]->setPos(posA); |
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|
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|
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|
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posB[0] -= rmb * dx; |
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|
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posB[1] -= rmb * dy; |
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|
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posB[2] -= rmb * dz; |
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|
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|
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|
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atoms[b]->setPos(posB); |
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|
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|
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|
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moving[a] = 1; |
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|
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moving[b] = 1; |
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|
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done = 0; |
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|
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} |
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|
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} |
| 542 |
|
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} |
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|
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|
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|
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for (i = 0; i < nAtoms; i++){ |
| 548 |
|
| 549 |
moved[i] = moving[i]; |
| 550 |
|
| 551 |
moving[i] = 0; |
| 552 |
|
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} |
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|
| 555 |
|
| 556 |
|
| 557 |
iteration++; |
| 558 |
|
| 559 |
} |
| 560 |
|
| 561 |
|
| 562 |
|
| 563 |
if (!done){ |
| 564 |
|
| 565 |
cerr << "Waring: can not constraint within maxIteration" << endl; |
| 566 |
|
| 567 |
return -1; |
| 568 |
|
| 569 |
} |
| 570 |
|
| 571 |
else |
| 572 |
|
| 573 |
return 1; |
| 574 |
|
| 575 |
} |
| 576 |
|
| 577 |
|
| 578 |
|
| 579 |
|
| 580 |
|
| 581 |
//remove constraint force along the bond direction |
| 582 |
|
| 583 |
int OOPSEMinimizer::shakeF(){ |
| 584 |
|
| 585 |
int i, j; |
| 586 |
|
| 587 |
int done; |
| 588 |
|
| 589 |
double posA[3], posB[3]; |
| 590 |
|
| 591 |
double frcA[3], frcB[3]; |
| 592 |
|
| 593 |
double rab[3], fpab[3]; |
| 594 |
|
| 595 |
int a, b, ax, ay, az, bx, by, bz; |
| 596 |
|
| 597 |
double rma, rmb; |
| 598 |
|
| 599 |
double rvab; |
| 600 |
|
| 601 |
double gab; |
| 602 |
|
| 603 |
double rabsq; |
| 604 |
|
| 605 |
double rfab; |
| 606 |
|
| 607 |
int iteration; |
| 608 |
|
| 609 |
|
| 610 |
|
| 611 |
for (i = 0; i < nAtoms; i++){ |
| 612 |
|
| 613 |
moving[i] = 0; |
| 614 |
|
| 615 |
moved[i] = 1; |
| 616 |
|
| 617 |
} |
| 618 |
|
| 619 |
|
| 620 |
|
| 621 |
done = 0; |
| 622 |
|
| 623 |
iteration = 0; |
| 624 |
|
| 625 |
while (!done && (iteration < maxIteration)){ |
| 626 |
|
| 627 |
done = 1; |
| 628 |
|
| 629 |
|
| 630 |
|
| 631 |
for (i = 0; i < nConstrained; i++){ |
| 632 |
|
| 633 |
a = constrainedA[i]; |
| 634 |
|
| 635 |
b = constrainedB[i]; |
| 636 |
|
| 637 |
|
| 638 |
|
| 639 |
ax = (a * 3) + 0; |
| 640 |
|
| 641 |
ay = (a * 3) + 1; |
| 642 |
|
| 643 |
az = (a * 3) + 2; |
| 644 |
|
| 645 |
|
| 646 |
|
| 647 |
bx = (b * 3) + 0; |
| 648 |
|
| 649 |
by = (b * 3) + 1; |
| 650 |
|
| 651 |
bz = (b * 3) + 2; |
| 652 |
|
| 653 |
|
| 654 |
|
| 655 |
if (moved[a] || moved[b]){ |
| 656 |
|
| 657 |
|
| 658 |
|
| 659 |
posA = atoms[a]->getPos(); |
| 660 |
|
| 661 |
posB = atoms[b]->getPos(); |
| 662 |
|
| 663 |
|
| 664 |
|
| 665 |
for (j = 0; j < 3; j++) |
| 666 |
|
| 667 |
rab[j] = posA[j] - posB[j]; |
| 668 |
|
| 669 |
|
| 670 |
|
| 671 |
info->wrapVector(rab); |
| 672 |
|
| 673 |
|
| 674 |
|
| 675 |
atoms[a]->getFrc(frcA); |
| 676 |
|
| 677 |
atoms[b]->getFrc(frcB); |
| 678 |
|
| 679 |
|
| 680 |
|
| 681 |
//rma = 1.0 / atoms[a]->getMass(); |
| 682 |
|
| 683 |
//rmb = 1.0 / atoms[b]->getMass(); |
| 684 |
|
| 685 |
rma = 1.0; |
| 686 |
|
| 687 |
rmb = 1.0; |
| 688 |
|
| 689 |
|
| 690 |
|
| 691 |
|
| 692 |
|
| 693 |
fpab[0] = frcA[0] * rma - frcB[0] * rmb; |
| 694 |
|
| 695 |
fpab[1] = frcA[1] * rma - frcB[1] * rmb; |
| 696 |
|
| 697 |
fpab[2] = frcA[2] * rma - frcB[2] * rmb; |
| 698 |
|
| 699 |
|
| 700 |
|
| 701 |
|
| 702 |
|
| 703 |
gab=fpab[0] * fpab[0] + fpab[1] * fpab[1] + fpab[2] * fpab[2]; |
| 704 |
|
| 705 |
|
| 706 |
|
| 707 |
if (gab < 1.0) |
| 708 |
|
| 709 |
gab = 1.0; |
| 710 |
|
| 711 |
|
| 712 |
|
| 713 |
rabsq = rab[0] * rab[0] + rab[1] * rab[1] + rab[2] * rab[2]; |
| 714 |
|
| 715 |
rfab = rab[0] * fpab[0] + rab[1] * fpab[1] + rab[2] * fpab[2]; |
| 716 |
|
| 717 |
|
| 718 |
|
| 719 |
if (fabs(rfab) > sqrt(rabsq*gab) * 0.00001){ |
| 720 |
|
| 721 |
|
| 722 |
|
| 723 |
gab = -rfab /(rabsq*(rma + rmb)); |
| 724 |
|
| 725 |
|
| 726 |
|
| 727 |
frcA[0] = rab[0] * gab; |
| 728 |
|
| 729 |
frcA[1] = rab[1] * gab; |
| 730 |
|
| 731 |
frcA[2] = rab[2] * gab; |
| 732 |
|
| 733 |
|
| 734 |
|
| 735 |
atoms[a]->addFrc(frcA); |
| 736 |
|
| 737 |
|
| 738 |
|
| 739 |
|
| 740 |
|
| 741 |
frcB[0] = -rab[0] * gab; |
| 742 |
|
| 743 |
frcB[1] = -rab[1] * gab; |
| 744 |
|
| 745 |
frcB[2] = -rab[2] * gab; |
| 746 |
|
| 747 |
|
| 748 |
|
| 749 |
atoms[b]->addFrc(frcB); |
| 750 |
|
| 751 |
|
| 752 |
|
| 753 |
moving[a] = 1; |
| 754 |
|
| 755 |
moving[b] = 1; |
| 756 |
|
| 757 |
done = 0; |
| 758 |
|
| 759 |
} |
| 760 |
|
| 761 |
} |
| 762 |
|
| 763 |
} |
| 764 |
|
| 765 |
|
| 766 |
|
| 767 |
for (i = 0; i < nAtoms; i++){ |
| 768 |
|
| 769 |
moved[i] = moving[i]; |
| 770 |
|
| 771 |
moving[i] = 0; |
| 772 |
|
| 773 |
} |
| 774 |
|
| 775 |
|
| 776 |
|
| 777 |
iteration++; |
| 778 |
|
| 779 |
} |
| 780 |
|
| 781 |
|
| 782 |
|
| 783 |
if (!done){ |
| 784 |
|
| 785 |
cerr << "Waring: can not constraint within maxIteration" << endl; |
| 786 |
|
| 787 |
return -1; |
| 788 |
|
| 789 |
} |
| 790 |
|
| 791 |
else |
| 792 |
|
| 793 |
return 1; |
| 794 |
|
| 795 |
} |
| 796 |
|
| 797 |
|
| 798 |
|
| 799 |
|
| 800 |
|
| 801 |
|
| 802 |
|
| 803 |
//calculate the value of object function |
| 804 |
|
| 805 |
void OOPSEMinimizer::calcF(){ |
| 806 |
|
| 807 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
| 808 |
|
| 809 |
} |
| 810 |
|
| 811 |
|
| 812 |
|
| 813 |
void OOPSEMinimizer::calcF(vector<double>& x, double&f, int& status){ |
| 814 |
|
| 815 |
std::vector<double> tempG; |
| 816 |
|
| 817 |
tempG.resize(x.size()); |
| 818 |
|
| 819 |
|
| 820 |
|
| 821 |
calcEnergyGradient(x, tempG, f, status); |
| 822 |
|
| 823 |
} |
| 824 |
|
| 825 |
|
| 826 |
|
| 827 |
//calculate the gradient |
| 828 |
|
| 829 |
void OOPSEMinimizer::calcG(){ |
| 830 |
|
| 831 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
| 832 |
|
| 833 |
} |
| 834 |
|
| 835 |
|
| 836 |
|
| 837 |
void OOPSEMinimizer::calcG(vector<double>& x, std::vector<double>& g, double& f, int& status){ |
| 838 |
|
| 839 |
calcEnergyGradient(x, g, f, status); |
| 840 |
|
| 841 |
} |
| 842 |
|
| 843 |
|
| 844 |
|
| 845 |
void OOPSEMinimizer::calcDim(){ |
| 846 |
|
| 847 |
DirectionalAtom* dAtom; |
| 848 |
|
| 849 |
|
| 850 |
|
| 851 |
ndim = 0; |
| 852 |
|
| 853 |
|
| 854 |
|
| 855 |
for(int i = 0; i < integrableObjects.size(); i++){ |
| 856 |
|
| 857 |
ndim += 3; |
| 858 |
|
| 859 |
if (integrableObjects[i]->isDirectional()) |
| 860 |
|
| 861 |
ndim += 3; |
| 862 |
|
| 863 |
} |
| 864 |
|
| 865 |
} |
| 866 |
|
| 867 |
|
| 868 |
|
| 869 |
void OOPSEMinimizer::setX(vector < double > & x){ |
| 870 |
|
| 871 |
|
| 872 |
|
| 873 |
if (x.size() != ndim && bVerbose){ |
| 874 |
|
| 875 |
//sprintf(painCave.errMsg, |
| 876 |
|
| 877 |
// "OOPSEMinimizer Error: dimesion of x and curX does not match\n"); |
| 878 |
|
| 879 |
// painCave.isFatal = 1; |
| 880 |
|
| 881 |
// simError(); |
| 882 |
|
| 883 |
} |
| 884 |
|
| 885 |
|
| 886 |
|
| 887 |
curX = x; |
| 888 |
|
| 889 |
} |
| 890 |
|
| 891 |
|
| 892 |
|
| 893 |
void OOPSEMinimizer::setG(vector < double > & g){ |
| 894 |
|
| 895 |
|
| 896 |
|
| 897 |
if (g.size() != ndim && bVerbose){ |
| 898 |
|
| 899 |
//sprintf(painCave.errMsg, |
| 900 |
|
| 901 |
// "OOPSEMinimizer Error: dimesion of g and curG does not match\n"); |
| 902 |
|
| 903 |
// painCave.isFatal = 1; |
| 904 |
|
| 905 |
//simError(); |
| 906 |
|
| 907 |
} |
| 908 |
|
| 909 |
|
| 910 |
|
| 911 |
curG = g; |
| 912 |
|
| 913 |
} |
| 914 |
|
| 915 |
|
| 916 |
|
| 917 |
void OOPSEMinimizer::writeOut(vector<double>& x, double iter){ |
| 918 |
|
| 919 |
|
| 920 |
|
| 921 |
setX(x); |
| 922 |
|
| 923 |
|
| 924 |
|
| 925 |
calcG(); |
| 926 |
|
| 927 |
|
| 928 |
|
| 929 |
dumpOut->writeDump(iter); |
| 930 |
|
| 931 |
statOut->writeStat(iter); |
| 932 |
|
| 933 |
} |
| 934 |
|
| 935 |
|
| 936 |
|
| 937 |
|
| 938 |
|
| 939 |
void OOPSEMinimizer::printMinimizerInfo(){ |
| 940 |
|
| 941 |
cout << "--------------------------------------------------------------------" << endl; |
| 942 |
|
| 943 |
cout << minimizerName << endl; |
| 944 |
|
| 945 |
cout << "minimization parameter set" << endl; |
| 946 |
|
| 947 |
cout << "function tolerance = " << paramSet->getFTol() << endl; |
| 948 |
|
| 949 |
cout << "gradient tolerance = " << paramSet->getGTol() << endl; |
| 950 |
|
| 951 |
cout << "step tolerance = "<< paramSet->getFTol() << endl; |
| 952 |
|
| 953 |
cout << "absolute gradient tolerance = " << endl; |
| 954 |
|
| 955 |
cout << "max iteration = " << paramSet->getMaxIteration() << endl; |
| 956 |
|
| 957 |
cout << "max line search iteration = " << paramSet->getLineSearchMaxIteration() <<endl; |
| 958 |
|
| 959 |
cout << "shake algorithm = " << bShake << endl; |
| 960 |
|
| 961 |
cout << "--------------------------------------------------------------------" << endl; |
| 962 |
|
| 963 |
|
| 964 |
|
| 965 |
} |
| 966 |
|
| 967 |
|
| 968 |
|
| 969 |
/** |
| 970 |
|
| 971 |
* In thoery, we need to find the minimum along the search direction |
| 972 |
|
| 973 |
* However, function evaluation is too expensive. |
| 974 |
|
| 975 |
* At the very begining of the problem, we check the search direction and make sure |
| 976 |
|
| 977 |
* it is a descent direction |
| 978 |
|
| 979 |
* we will compare the energy of two end points, |
| 980 |
|
| 981 |
* if the right end point has lower energy, we just take it |
| 982 |
|
| 983 |
* |
| 984 |
|
| 985 |
* |
| 986 |
|
| 987 |
* |
| 988 |
|
| 989 |
*/ |
| 990 |
|
| 991 |
|
| 992 |
|
| 993 |
int OOPSEMinimizer::doLineSearch(vector<double>& direction, double stepSize){ |
| 994 |
|
| 995 |
std::vector<double> xa; |
| 996 |
|
| 997 |
std::vector<double> xb; |
| 998 |
|
| 999 |
std::vector<double> xc; |
| 1000 |
|
| 1001 |
std::vector<double> ga; |
| 1002 |
|
| 1003 |
std::vector<double> gb; |
| 1004 |
|
| 1005 |
std::vector<double> gc; |
| 1006 |
|
| 1007 |
double fa; |
| 1008 |
|
| 1009 |
double fb; |
| 1010 |
|
| 1011 |
double fc; |
| 1012 |
|
| 1013 |
double a; |
| 1014 |
|
| 1015 |
double b; |
| 1016 |
|
| 1017 |
double c; |
| 1018 |
|
| 1019 |
int status; |
| 1020 |
|
| 1021 |
double initSlope; |
| 1022 |
|
| 1023 |
double slopeA; |
| 1024 |
|
| 1025 |
double slopeB; |
| 1026 |
|
| 1027 |
double slopeC; |
| 1028 |
|
| 1029 |
bool foundLower; |
| 1030 |
|
| 1031 |
int iter; |
| 1032 |
|
| 1033 |
int maxLSIter; |
| 1034 |
|
| 1035 |
double mu; |
| 1036 |
|
| 1037 |
double eta; |
| 1038 |
|
| 1039 |
double ftol; |
| 1040 |
|
| 1041 |
double lsTol; |
| 1042 |
|
| 1043 |
|
| 1044 |
|
| 1045 |
xa.resize(ndim); |
| 1046 |
|
| 1047 |
xb.resize(ndim); |
| 1048 |
|
| 1049 |
xc.resize(ndim); |
| 1050 |
|
| 1051 |
|
| 1052 |
|
| 1053 |
ga.resize(ndim); |
| 1054 |
|
| 1055 |
gb.resize(ndim); |
| 1056 |
|
| 1057 |
gc.resize(ndim); |
| 1058 |
|
| 1059 |
|
| 1060 |
|
| 1061 |
a = 0.0; |
| 1062 |
|
| 1063 |
fa = curF; |
| 1064 |
|
| 1065 |
xa = curX; |
| 1066 |
|
| 1067 |
ga = curG; |
| 1068 |
|
| 1069 |
c = a + stepSize; |
| 1070 |
|
| 1071 |
ftol = paramSet->getFTol(); |
| 1072 |
|
| 1073 |
lsTol = paramSet->getLineSearchTol(); |
| 1074 |
|
| 1075 |
|
| 1076 |
|
| 1077 |
//calculate the derivative at a = 0 |
| 1078 |
|
| 1079 |
slopeA = 0; |
| 1080 |
|
| 1081 |
for (size_t i = 0; i < ndim; i++) |
| 1082 |
|
| 1083 |
slopeA += curG[i]*direction[i]; |
| 1084 |
|
| 1085 |
|
| 1086 |
|
| 1087 |
initSlope = slopeA; |
| 1088 |
|
| 1089 |
|
| 1090 |
|
| 1091 |
// if going uphill, use negative gradient as searching direction |
| 1092 |
|
| 1093 |
if (slopeA > 0) { |
| 1094 |
|
| 1095 |
|
| 1096 |
|
| 1097 |
if (bVerbose){ |
| 1098 |
|
| 1099 |
cout << "LineSearch Warning: initial searching direction is not a descent searching direction, " |
| 1100 |
|
| 1101 |
<< " use negative gradient instead. Therefore, finding a smaller vaule of function " |
| 1102 |
|
| 1103 |
<< " is guaranteed" |
| 1104 |
|
| 1105 |
<< endl; |
| 1106 |
|
| 1107 |
} |
| 1108 |
|
| 1109 |
|
| 1110 |
|
| 1111 |
for (size_t i = 0; i < ndim; i++) |
| 1112 |
|
| 1113 |
direction[i] = -curG[i]; |
| 1114 |
|
| 1115 |
|
| 1116 |
|
| 1117 |
for (size_t i = 0; i < ndim; i++) |
| 1118 |
|
| 1119 |
slopeA += curG[i]*direction[i]; |
| 1120 |
|
| 1121 |
|
| 1122 |
|
| 1123 |
initSlope = slopeA; |
| 1124 |
|
| 1125 |
} |
| 1126 |
|
| 1127 |
|
| 1128 |
|
| 1129 |
// Take a trial step |
| 1130 |
|
| 1131 |
for(size_t i = 0; i < ndim; i++) |
| 1132 |
|
| 1133 |
xc[i] = curX[i] + direction[i] * c; |
| 1134 |
|
| 1135 |
|
| 1136 |
|
| 1137 |
calcG(xc, gc, fc, status); |
| 1138 |
|
| 1139 |
|
| 1140 |
|
| 1141 |
if (status < 0){ |
| 1142 |
|
| 1143 |
if (bVerbose) |
| 1144 |
|
| 1145 |
cerr << "Function Evaluation Error" << endl; |
| 1146 |
|
| 1147 |
} |
| 1148 |
|
| 1149 |
|
| 1150 |
|
| 1151 |
//calculate the derivative at c |
| 1152 |
|
| 1153 |
slopeC = 0; |
| 1154 |
|
| 1155 |
for (size_t i = 0; i < ndim; i++) |
| 1156 |
|
| 1157 |
slopeC += gc[i]*direction[i]; |
| 1158 |
|
| 1159 |
|
| 1160 |
|
| 1161 |
// found a lower point |
| 1162 |
|
| 1163 |
if (fc < fa) { |
| 1164 |
|
| 1165 |
curX = xc; |
| 1166 |
|
| 1167 |
curG = gc; |
| 1168 |
|
| 1169 |
curF = fc; |
| 1170 |
|
| 1171 |
return LS_SUCCEED; |
| 1172 |
|
| 1173 |
} |
| 1174 |
|
| 1175 |
else { |
| 1176 |
|
| 1177 |
|
| 1178 |
|
| 1179 |
if (slopeC > 0) |
| 1180 |
|
| 1181 |
stepSize *= 0.618034; |
| 1182 |
|
| 1183 |
} |
| 1184 |
|
| 1185 |
|
| 1186 |
|
| 1187 |
maxLSIter = paramSet->getLineSearchMaxIteration(); |
| 1188 |
|
| 1189 |
|
| 1190 |
|
| 1191 |
iter = 0; |
| 1192 |
|
| 1193 |
|
| 1194 |
|
| 1195 |
do { |
| 1196 |
|
| 1197 |
// Select a new trial point. |
| 1198 |
|
| 1199 |
// If the derivatives at points a & c have different sign we use cubic interpolate |
| 1200 |
|
| 1201 |
//if (slopeC > 0){ |
| 1202 |
|
| 1203 |
eta = 3 *(fa -fc) /(c - a) + slopeA + slopeC; |
| 1204 |
|
| 1205 |
mu = sqrt(eta * eta - slopeA * slopeC); |
| 1206 |
|
| 1207 |
b = a + (c - a) * (1 - (slopeC + mu - eta) /(slopeC - slopeA + 2 * mu)); |
| 1208 |
|
| 1209 |
|
| 1210 |
|
| 1211 |
if (b < lsTol){ |
| 1212 |
|
| 1213 |
if (bVerbose) |
| 1214 |
|
| 1215 |
cout << "stepSize is less than line search tolerance" << endl; |
| 1216 |
|
| 1217 |
break; |
| 1218 |
|
| 1219 |
} |
| 1220 |
|
| 1221 |
//} |
| 1222 |
|
| 1223 |
|
| 1224 |
|
| 1225 |
// Take a trial step to this new point - new coords in xb |
| 1226 |
|
| 1227 |
for(size_t i = 0; i < ndim; i++) |
| 1228 |
|
| 1229 |
xb[i] = curX[i] + direction[i] * b; |
| 1230 |
|
| 1231 |
|
| 1232 |
|
| 1233 |
//function evaluation |
| 1234 |
|
| 1235 |
calcG(xb, gb, fb, status); |
| 1236 |
|
| 1237 |
|
| 1238 |
|
| 1239 |
if (status < 0){ |
| 1240 |
|
| 1241 |
if (bVerbose) |
| 1242 |
|
| 1243 |
cerr << "Function Evaluation Error" << endl; |
| 1244 |
|
| 1245 |
} |
| 1246 |
|
| 1247 |
|
| 1248 |
|
| 1249 |
//calculate the derivative at c |
| 1250 |
|
| 1251 |
slopeB = 0; |
| 1252 |
|
| 1253 |
for (size_t i = 0; i < ndim; i++) |
| 1254 |
|
| 1255 |
slopeB += gb[i]*direction[i]; |
| 1256 |
|
| 1257 |
|
| 1258 |
|
| 1259 |
//Amijo Rule to stop the line search |
| 1260 |
|
| 1261 |
if (fb <= curF + initSlope * ftol * b) { |
| 1262 |
|
| 1263 |
curF = fb; |
| 1264 |
|
| 1265 |
curX = xb; |
| 1266 |
|
| 1267 |
curG = gb; |
| 1268 |
|
| 1269 |
return LS_SUCCEED; |
| 1270 |
|
| 1271 |
} |
| 1272 |
|
| 1273 |
|
| 1274 |
|
| 1275 |
if (slopeB <0 && fb < fa) { |
| 1276 |
|
| 1277 |
//replace a by b |
| 1278 |
|
| 1279 |
fa = fb; |
| 1280 |
|
| 1281 |
a = b; |
| 1282 |
|
| 1283 |
slopeA = slopeB; |
| 1284 |
|
| 1285 |
|
| 1286 |
|
| 1287 |
// swap coord a/b |
| 1288 |
|
| 1289 |
std::swap(xa, xb); |
| 1290 |
|
| 1291 |
std::swap(ga, gb); |
| 1292 |
|
| 1293 |
} |
| 1294 |
|
| 1295 |
else { |
| 1296 |
|
| 1297 |
//replace c by b |
| 1298 |
|
| 1299 |
fc = fb; |
| 1300 |
|
| 1301 |
c = b; |
| 1302 |
|
| 1303 |
slopeC = slopeB; |
| 1304 |
|
| 1305 |
|
| 1306 |
|
| 1307 |
// swap coord b/c |
| 1308 |
|
| 1309 |
std::swap(gb, gc); |
| 1310 |
|
| 1311 |
std::swap(xb, xc); |
| 1312 |
|
| 1313 |
} |
| 1314 |
|
| 1315 |
|
| 1316 |
|
| 1317 |
|
| 1318 |
|
| 1319 |
iter++; |
| 1320 |
|
| 1321 |
} while((fb > fa || fb > fc) && (iter < maxLSIter)); |
| 1322 |
|
| 1323 |
|
| 1324 |
|
| 1325 |
if(fb < curF || iter >= maxLSIter) { |
| 1326 |
|
| 1327 |
//could not find a lower value, we might just go uphill. |
| 1328 |
|
| 1329 |
return LS_ERROR; |
| 1330 |
|
| 1331 |
} |
| 1332 |
|
| 1333 |
|
| 1334 |
|
| 1335 |
//select the end point |
| 1336 |
|
| 1337 |
|
| 1338 |
|
| 1339 |
if (fa <= fc) { |
| 1340 |
|
| 1341 |
curX = xa; |
| 1342 |
|
| 1343 |
curG = ga; |
| 1344 |
|
| 1345 |
curF = fa; |
| 1346 |
|
| 1347 |
} |
| 1348 |
|
| 1349 |
else { |
| 1350 |
|
| 1351 |
curX = xc; |
| 1352 |
|
| 1353 |
curG = gc; |
| 1354 |
|
| 1355 |
curF = fc; |
| 1356 |
|
| 1357 |
} |
| 1358 |
|
| 1359 |
|
| 1360 |
|
| 1361 |
return LS_SUCCEED; |
| 1362 |
|
| 1363 |
|
| 1364 |
|
| 1365 |
} |
| 1366 |
|
| 1367 |
|
| 1368 |
|
| 1369 |
void OOPSEMinimizer::minimize(){ |
| 1370 |
|
| 1371 |
|
| 1372 |
|
| 1373 |
int convgStatus; |
| 1374 |
|
| 1375 |
int stepStatus; |
| 1376 |
|
| 1377 |
int maxIter; |
| 1378 |
|
| 1379 |
int writeFrq; |
| 1380 |
|
| 1381 |
int nextWriteIter; |
| 1382 |
|
| 1383 |
|
| 1384 |
|
| 1385 |
if (bVerbose) |
| 1386 |
|
| 1387 |
printMinimizerInfo(); |
| 1388 |
|
| 1389 |
|
| 1390 |
|
| 1391 |
dumpOut = new DumpWriter(info); |
| 1392 |
|
| 1393 |
statOut = new StatWriter(info); |
| 1394 |
|
| 1395 |
|
| 1396 |
|
| 1397 |
init(); |
| 1398 |
|
| 1399 |
|
| 1400 |
|
| 1401 |
writeFrq = paramSet->getWriteFrq(); |
| 1402 |
|
| 1403 |
nextWriteIter = writeFrq; |
| 1404 |
|
| 1405 |
|
| 1406 |
|
| 1407 |
maxIter = paramSet->getMaxIteration(); |
| 1408 |
|
| 1409 |
|
| 1410 |
|
| 1411 |
for (curIter = 1; curIter <= maxIter; curIter++){ |
| 1412 |
|
| 1413 |
|
| 1414 |
|
| 1415 |
stepStatus = step(); |
| 1416 |
|
| 1417 |
|
| 1418 |
|
| 1419 |
if (nConstrained && bShake) |
| 1420 |
|
| 1421 |
preMove(); |
| 1422 |
|
| 1423 |
|
| 1424 |
|
| 1425 |
if (stepStatus < 0){ |
| 1426 |
|
| 1427 |
saveResult(); |
| 1428 |
|
| 1429 |
minStatus = MIN_LSERROR; |
| 1430 |
|
| 1431 |
cerr << "OOPSEMinimizer Error: line search error, please try a small stepsize" << endl; |
| 1432 |
|
| 1433 |
return; |
| 1434 |
|
| 1435 |
} |
| 1436 |
|
| 1437 |
|
| 1438 |
|
| 1439 |
if (curIter == nextWriteIter){ |
| 1440 |
|
| 1441 |
nextWriteIter += writeFrq; |
| 1442 |
|
| 1443 |
writeOut(curX, curIter); |
| 1444 |
|
| 1445 |
} |
| 1446 |
|
| 1447 |
|
| 1448 |
|
| 1449 |
convgStatus = checkConvg(); |
| 1450 |
|
| 1451 |
|
| 1452 |
|
| 1453 |
if (convgStatus > 0){ |
| 1454 |
|
| 1455 |
saveResult(); |
| 1456 |
|
| 1457 |
minStatus = MIN_CONVERGE; |
| 1458 |
|
| 1459 |
return; |
| 1460 |
|
| 1461 |
} |
| 1462 |
|
| 1463 |
|
| 1464 |
|
| 1465 |
prepareStep(); |
| 1466 |
|
| 1467 |
|
| 1468 |
|
| 1469 |
} |
| 1470 |
|
| 1471 |
|
| 1472 |
|
| 1473 |
|
| 1474 |
|
| 1475 |
if (bVerbose) { |
| 1476 |
|
| 1477 |
cout << "OOPSEMinimizer Warning: " |
| 1478 |
|
| 1479 |
<< minimizerName << " algorithm did not converge within " |
| 1480 |
|
| 1481 |
<< maxIter << " iteration" << endl; |
| 1482 |
|
| 1483 |
} |
| 1484 |
|
| 1485 |
minStatus = MIN_MAXITER; |
| 1486 |
|
| 1487 |
saveResult(); |
| 1488 |
|
| 1489 |
|
| 1490 |
|
| 1491 |
} |
| 1492 |
|
