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#include <stdlib.h> |
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#include <math.h> |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "AbstractClasses.hpp" |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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NPTf::NPTf ( SimInfo *theInfo, ForceFields* the_ff): |
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Integrator( theInfo, the_ff ) |
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NPT( theInfo, the_ff ) |
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{ |
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GenericData* data; |
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DoubleArrayData * etaValue; |
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vector<double> etaArray; |
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double *etaArray; |
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int i,j; |
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for(i = 0; i < 3; i++){ |
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} |
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} |
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// retrieve eta array from simInfo if it exists |
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data = info->getProperty(ETAVALUE_ID); |
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if(data){ |
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etaValue = dynamic_cast<DoubleArrayData*>(data); |
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if(etaValue){ |
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etaArray = etaValue->getData(); |
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for(i = 0; i < 3; i++){ |
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for (j = 0; j < 3; j++){ |
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eta[i][j] = etaArray[3*i+j]; |
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oldEta[i][j] = eta[i][j]; |
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} |
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} |
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} |
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// retrieve eta array from simInfo if it exists |
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data = info->getProperty(ETAVALUE_ID); |
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if(data != NULL){ |
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int test = data->getDarray(etaArray); |
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if( test == 9 ){ |
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for(i = 0; i < 3; i++){ |
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for (j = 0; j < 3; j++){ |
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eta[i][j] = etaArray[3*i+j]; |
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oldEta[i][j] = eta[i][j]; |
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} |
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} |
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delete[] etaArray; |
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} |
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else |
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std::cerr << "NPTf error: etaArray is not length 9 (actual = " << test |
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<< ").\n" |
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<< " Simulation wil proceed with eta = 0;\n"; |
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} |
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} |
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NPTf::~NPTf() { |
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for (j = 0; j < 3; j++) |
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eta[i][j] = 0.0; |
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Integrator::resetIntegrator(); |
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NPT::resetIntegrator(); |
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} |
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void NPTf::evolveEtaA() { |
