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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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// Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 |
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template<typename T> NVT<T>::NVT ( SimInfo *theInfo, ForceFields* the_ff): |
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T( theInfo, the_ff ) |
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NVT::NVT ( SimInfo *theInfo, ForceFields* the_ff): |
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Integrator( theInfo, the_ff ) |
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{ |
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GenericData* data; |
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DoubleData * chiValue; |
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DoubleData * integralOfChidtValue; |
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chiValue = NULL; |
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integralOfChidtValue = NULL; |
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chi = 0.0; |
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have_tau_thermostat = 0; |
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have_target_temp = 0; |
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// retrieve chi and integralOfChidt from simInfo |
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data = info->getProperty(CHIVALUE_ID); |
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if(data){ |
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chiValue = dynamic_cast<DoubleData*>(data); |
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if(data != NULL ){ |
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chi = data->getDval(); |
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} |
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data = info->getProperty(INTEGRALOFCHIDT_ID); |
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if(data){ |
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integralOfChidtValue = dynamic_cast<DoubleData*>(data); |
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} |
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// chi and integralOfChidt should appear by pair |
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if(chiValue && integralOfChidtValue){ |
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chi = chiValue->getData(); |
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integralOfChidt = integralOfChidtValue->getData(); |
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if(data != NULL ){ |
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integralOfChidt = data->getDval(); |
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} |
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oldVel = new double[3*nAtoms]; |
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oldJi = new double[3*nAtoms]; |
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} |
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template<typename T> NVT<T>::~NVT() { |
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NVT::~NVT() { |
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delete[] oldVel; |
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delete[] oldJi; |
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} |
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template<typename T> void NVT<T>::moveA() { |
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void NVT::moveA() { |
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int i, j; |
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DirectionalAtom* dAtom; |
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} |
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template<typename T> void NVT<T>::moveB( void ){ |
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void NVT::moveB( void ){ |
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int i, j, k; |
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DirectionalAtom* dAtom; |
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double Tb[3], ji[3]; |
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integralOfChidt += dt2*chi; |
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} |
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template<typename T> void NVT<T>::resetIntegrator( void ){ |
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void NVT::resetIntegrator( void ){ |
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chi = 0.0; |
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integralOfChidt = 0.0; |
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} |
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template<typename T> int NVT<T>::readyCheck() { |
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int NVT::readyCheck() { |
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//check parent's readyCheck() first |
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if (T::readyCheck() == -1) |
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if (Integrator::readyCheck() == -1) |
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return -1; |
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// First check to see if we have a target temperature. |
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} |
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template<typename T> double NVT<T>::getConservedQuantity(void){ |
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double NVT::getConservedQuantity(void){ |
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double conservedQuantity; |
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double fkBT; |
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return conservedQuantity; |
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} |
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template<typename T> string NVT<T>::getAdditionalParameters(void){ |
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string NVT::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]; |
