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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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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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