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#include <math.h> |
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#include "OOPSEMinimizer.hpp" |
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#include "ShakeMin.hpp" |
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#include "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), bVerbose(false), bShake(true){ |
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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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dumpOut = new DumpWriter(info); |
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statOut = new StatWriter(info); |
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paramSet = param; |
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curX = getCoor(); |
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curG.resize(ndim); |
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preMove(); |
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shakeAlgo = new ShakeMinFramework(theInfo); |
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shakeAlgo->doPreConstraint(); |
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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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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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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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if (bShake){ |
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shakeStatus = shakeAlgo->doShakeR(); |
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if(shakeStatus < 0) |
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status = -1; |
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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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if (bShake){ |
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shakeStatus = shakeAlgo->doShakeF(); |
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if(shakeStatus < 0) |
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status = -1; |
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} |
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x = getCoor(); |
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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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int OOPSEMinimizer::shakeR(){ |
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int i, j; |
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int done; |
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return 1; |
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} |
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//calculate the value of object function |
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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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/** |
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* In thoery, we need to find the minimum along the search direction |
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* However, function evaluation is too expensive. I |
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* However, function evaluation is too expensive. |
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* At the very begining of the problem, we check the search direction and make sure |
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* it is a descent direction |
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* we will compare the energy of two end points, |
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lsTol = paramSet->getLineSearchTol(); |
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//calculate the derivative at a = 0 |
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slopeA = 0; |
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for (size_t i = 0; i < ndim; i++) |
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slopeA += curG[i]*direction[i]; |
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if (bVerbose) |
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printMinimizerInfo(); |
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dumpOut = new DumpWriter(info); |
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statOut = new StatWriter(info); |
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init(); |
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stepStatus = step(); |
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if (bShake) |
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shakeAlgo->doPreConstraint(); |
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if (stepStatus < 0){ |
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saveResult(); |
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minStatus = MIN_LSERROR; |
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writeOut(curX, curIter); |
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} |
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//if (curIter == nextResetIter){ |
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// reset(); |
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// nextResetIter += resetFrq; |
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//} |
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convgStatus = checkConvg(); |
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if (convgStatus > 0){ |
