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#include <iostream> |
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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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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
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T( theInfo, the_ff ) |
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NPTi::NPTi ( SimInfo *theInfo, ForceFields* 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 test; |
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eta = 0.0; |
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oldEta = 0.0; |
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// retrieve eta from simInfo if |
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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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if(data != NULL){ |
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test = data->getDarray(etaArray); |
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if( test == 9 ){ |
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eta = etaArray[0]; |
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oldEta = eta; |
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delete[] etaArray; |
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} |
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else |
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std::cerr << "NPTi 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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template<typename T> NPTi<T>::~NPTi() { |
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NPTi::~NPTi() { |
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//nothing for now |
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} |
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template<typename T> void NPTi<T>::resetIntegrator() { |
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void NPTi::resetIntegrator() { |
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eta = 0.0; |
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T::resetIntegrator(); |
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NPT::resetIntegrator(); |
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} |
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template<typename T> void NPTi<T>::evolveEtaA() { |
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void NPTi::evolveEtaA() { |
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eta += dt2 * ( instaVol * (instaPress - targetPressure) / |
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(p_convert*NkBT*tb2)); |
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oldEta = eta; |
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} |
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template<typename T> void NPTi<T>::evolveEtaB() { |
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void NPTi::evolveEtaB() { |
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prevEta = eta; |
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eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) / |
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(p_convert*NkBT*tb2)); |
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} |
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template<typename T> void NPTi<T>::getVelScaleA(double sc[3], double vel[3]) { |
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void NPTi::getVelScaleA(double sc[3], double vel[3]) { |
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int i; |
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for(i=0; i<3; i++) sc[i] = vel[i] * ( chi + eta ); |
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} |
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template<typename T> void NPTi<T>::getVelScaleB(double sc[3], int index ){ |
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void NPTi::getVelScaleB(double sc[3], int index ){ |
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int i; |
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for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * ( chi + eta ); |
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} |
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template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3], |
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void NPTi::getPosScale(double pos[3], double COM[3], |
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int index, double sc[3]){ |
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int j; |
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sc[j] *= eta; |
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} |
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template<typename T> void NPTi<T>::scaleSimBox( void ){ |
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void NPTi::scaleSimBox( void ){ |
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double scaleFactor; |
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} |
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template<typename T> bool NPTi<T>::etaConverged() { |
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bool NPTi::etaConverged() { |
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return ( fabs(prevEta - eta) <= etaTolerance ); |
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} |
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template<typename T> double NPTi<T>::getConservedQuantity(void){ |
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double NPTi::getConservedQuantity(void){ |
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double conservedQuantity; |
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double Energy; |
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return conservedQuantity; |
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} |
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template<typename T> string NPTi<T>::getAdditionalParameters(void){ |
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string parameters; |
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const int BUFFERSIZE = 2000; // size of the read buffer |
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char buffer[BUFFERSIZE]; |
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char* NPTi::getAdditionalParameters(void){ |
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sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt); |
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parameters += buffer; |
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sprintf(addParamBuffer, |
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"\t%G\t%G;" |
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"\t%G\t%0.0\t%0.0;" |
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"\t%0.0\t%G\t%0.0;" |
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"\t%0.0\t%0.0\t%G;", |
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chi, integralOfChidt, |
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eta, eta, eta |
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); |
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sprintf(buffer,"\t%lf\t0\t0;", eta); |
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parameters += buffer; |
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sprintf(buffer,"\t0\t%lf\t0;", eta); |
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parameters += buffer; |
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sprintf(buffer,"\t0\t0\t%lf;", eta); |
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parameters += buffer; |
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return parameters; |
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return addParamBuffer; |
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} |
