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#include <math.h> |
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|
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#include "primitives/Atom.hpp" |
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#include "primitives/SRI.hpp" |
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#include "primitives/AbstractClasses.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "UseTheForce/ForceFields.hpp" |
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#include "brains/Thermo.hpp" |
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#include "io/ReadWrite.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "utils/simError.h" |
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|
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|
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// Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 |
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|
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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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{ |
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GenericData* data; |
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DoubleGenericData * chiValue; |
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DoubleGenericData * integralOfChidtValue; |
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|
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chiValue = NULL; |
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integralOfChidtValue = NULL; |
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|
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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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have_chi_tolerance = 0; |
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integralOfChidt = 0.0; |
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|
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|
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if( theInfo->useInitXSstate ){ |
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|
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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<DoubleGenericData*>(data); |
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} |
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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<DoubleGenericData*>(data); |
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} |
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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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} |
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} |
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|
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oldVel = new double[3*integrableObjects.size()]; |
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oldJi = new double[3*integrableObjects.size()]; |
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} |
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|
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template<typename T> NVT<T>::~NVT() { |
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delete[] oldVel; |
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delete[] oldJi; |
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} |
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|
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template<typename T> void NVT<T>::moveA() { |
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|
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int i, j; |
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DirectionalAtom* dAtom; |
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Vector3d Tb; |
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Vector3d ji; |
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double mass; |
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Vector3d vel; |
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Vector3d pos; |
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Vector3d frc; |
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|
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double instTemp; |
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|
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// We need the temperature at time = t for the chi update below: |
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|
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instTemp = tStats->getTemperature(); |
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|
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for( i=0; i < integrableObjects.size(); i++ ){ |
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|
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vel = integrableObjects[i]->getVel(); |
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pos = integrableObjects[i]->getPos(); |
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integrableObjects[i]->getFrc( frc ); |
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|
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mass = integrableObjects[i]->getMass(); |
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|
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for (j=0; j < 3; j++) { |
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// velocity half step (use chi from previous step here): |
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vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*chi); |
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// position whole step |
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pos[j] += dt * vel[j]; |
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} |
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|
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integrableObjects[i]->setVel( vel ); |
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integrableObjects[i]->setPos( pos ); |
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|
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if( integrableObjects[i]->isDirectional() ){ |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObjects[i]->getTrq(); |
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integrableObjects[i]->lab2Body( Tb ); |
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|
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// get the angular momentum, and propagate a half step |
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|
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ji = integrableObjects[i]->getJ(); |
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|
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for (j=0; j < 3; j++) |
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ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi); |
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|
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this->rotationPropagation( integrableObjects[i], ji ); |
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|
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integrableObjects[i]->setJ( ji ); |
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} |
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} |
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|
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if(nConstrained) |
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constrainA(); |
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|
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// Finally, evolve chi a half step (just like a velocity) using |
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// temperature at time t, not time t+dt/2 |
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|
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//std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n"; |
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|
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chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat); |
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integralOfChidt += chi*dt2; |
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|
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} |
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|
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template<typename T> void NVT<T>::moveB( void ){ |
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int i, j, k; |
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double Tb[3], ji[3]; |
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double vel[3], frc[3]; |
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double mass; |
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double instTemp; |
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double oldChi, prevChi; |
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|
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// Set things up for the iteration: |
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|
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oldChi = chi; |
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|
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for( i=0; i < integrableObjects.size(); i++ ){ |
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|
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vel = integrableObjects[i]->getVel(); |
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|
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for (j=0; j < 3; j++) |
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oldVel[3*i + j] = vel[j]; |
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|
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if( integrableObjects[i]->isDirectional() ){ |
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|
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ji = integrableObjects[i]->getJ(); |
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|
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for (j=0; j < 3; j++) |
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oldJi[3*i + j] = ji[j]; |
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|
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} |
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} |
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|
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// do the iteration: |
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|
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for (k=0; k < 4; k++) { |
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|
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instTemp = tStats->getTemperature(); |
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|
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// evolve chi another half step using the temperature at t + dt/2 |
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|
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prevChi = chi; |
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chi = oldChi + dt2 * ( instTemp / targetTemp - 1.0) / |
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(tauThermostat*tauThermostat); |
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|
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for( i=0; i < integrableObjects.size(); i++ ){ |
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|
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integrableObjects[i]->getFrc( frc ); |
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vel = integrableObjects[i]->getVel(); |
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|
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mass = integrableObjects[i]->getMass(); |
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|
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// velocity half step |
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for (j=0; j < 3; j++) |
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vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - oldVel[3*i + j]*chi); |
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|
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integrableObjects[i]->setVel( vel ); |
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|
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if( integrableObjects[i]->isDirectional() ){ |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObjects[i]->getTrq(); |
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integrableObjects[i]->lab2Body( Tb ); |
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|
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for (j=0; j < 3; j++) |
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ji[j] = oldJi[3*i + j] + dt2 * (Tb[j] * eConvert - oldJi[3*i+j]*chi); |
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|
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integrableObjects[i]->setJ( ji ); |
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} |
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} |
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|
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if(nConstrained) |
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constrainB(); |
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|
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if (fabs(prevChi - chi) <= chiTolerance) break; |
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} |
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|
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integralOfChidt += dt2*chi; |
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} |
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|
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template<typename T> void NVT<T>::resetIntegrator( void ){ |
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|
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chi = 0.0; |
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integralOfChidt = 0.0; |
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} |
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|
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template<typename T> int NVT<T>::readyCheck() { |
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|
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//check parent's readyCheck() first |
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if (T::readyCheck() == -1) |
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return -1; |
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|
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// First check to see if we have a target temperature. |
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// Not having one is fatal. |
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|
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if (!have_target_temp) { |
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sprintf( painCave.errMsg, |
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"You can't use the NVT integrator without a targetTemp!\n" |
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); |
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painCave.isFatal = 1; |
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painCave.severity = OOPSE_ERROR; |
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simError(); |
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return -1; |
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} |
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|
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// We must set tauThermostat. |
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|
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if (!have_tau_thermostat) { |
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sprintf( painCave.errMsg, |
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"If you use the constant temperature\n" |
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"\tintegrator, you must set tauThermostat.\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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return -1; |
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} |
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|
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if (!have_chi_tolerance) { |
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sprintf( painCave.errMsg, |
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"In NVT integrator: setting chi tolerance to 1e-6\n"); |
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chiTolerance = 1e-6; |
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have_chi_tolerance = 1; |
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painCave.severity = OOPSE_INFO; |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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return 1; |
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|
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} |
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|
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template<typename T> double NVT<T>::getConservedQuantity(void){ |
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|
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double conservedQuantity; |
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double fkBT; |
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double Energy; |
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double thermostat_kinetic; |
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double thermostat_potential; |
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|
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fkBT = (double)(info->ndf) * kB * targetTemp; |
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|
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Energy = tStats->getTotalE(); |
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|
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thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
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(2.0 * eConvert); |
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|
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thermostat_potential = fkBT * integralOfChidt / eConvert; |
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|
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conservedQuantity = Energy + thermostat_kinetic + thermostat_potential; |
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|
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return conservedQuantity; |
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} |
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|
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template<typename T> string NVT<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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|
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sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
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parameters += buffer; |
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|
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return parameters; |
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} |
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#inlcude "integrators/NVT.hpp" |
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|
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namespace oopse { |
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|
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NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6) { |
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|
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Globals* globals = info_->getGlobals(); |
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|
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if (globals->getUseInitXSstate()) { |
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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currSnapshot->setChi(0.0); |
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currSnapshot->setIntegralOfChiDt(0.0); |
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} |
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|
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if (!globals->haveTargetTemp()) { |
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sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp_!\n"); |
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painCave.isFatal = 1; |
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painCave.severity = OOPSE_ERROR; |
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simError(); |
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} else { |
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targetTemp_ = globals->getTargetTemp(); |
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} |
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|
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// We must set tauThermostat_. |
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|
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if (!globals->haveTauThermostat()) { |
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sprintf(painCave.errMsg, "If you use the constant temperature\n" |
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"\tintegrator, you must set tauThermostat_.\n"); |
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|
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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tauThermostat_ = globals->getTauThermostat(); |
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} |
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|
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update(); |
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} |
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|
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NVT::~NVT() { |
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} |
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|
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void NVT::update() { |
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oldVel_.resize(info_->getNIntegrableObjects()); |
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oldJi_.resize(info_->getNIntegrableObjects()); |
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} |
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void NVT::moveA() { |
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typename SimInfo::MoleculeIterator i; |
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typename Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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Vector3d Tb; |
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Vector3d ji; |
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double mass; |
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Vector3d vel; |
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Vector3d pos; |
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Vector3d frc; |
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|
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double instTemp; |
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|
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// We need the temperature at time = t for the chi update below: |
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|
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instTemp = tStats->getTemperature(); |
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|
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for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
67 |
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integrableObject = mol->nextIntegrableObject(j)) { |
68 |
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|
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vel = integrableObject->getVel(); |
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pos = integrableObject->getPos(); |
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frc = integrableObject->getFrc(); |
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|
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mass = integrableObject->getMass(); |
74 |
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|
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// velocity half step (use chi from previous step here): |
76 |
> |
//vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*chi); |
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> |
vel = dt2 *eConvert/mass*frc - dt2*chi*vel; |
78 |
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|
79 |
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// position whole step |
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//pos[j] += dt * vel[j]; |
81 |
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pos += dt * vel; |
82 |
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|
83 |
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integrableObject->setVel(vel); |
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integrableObject->setPos(pos); |
85 |
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|
86 |
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if (integrableObject->isDirectional()) { |
87 |
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|
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// get and convert the torque to body frame |
89 |
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|
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Tb = integrableObject->getTrq(); |
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integrableObject->lab2Body(Tb); |
92 |
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|
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// get the angular momentum, and propagate a half step |
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|
95 |
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ji = integrableObject->getJ(); |
96 |
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|
97 |
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//ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi); |
98 |
> |
ji += dt2*eConvert*Tb - dt2*ch *ji; |
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> |
this->rotationPropagation(integrableObject, ji); |
100 |
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|
101 |
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integrableObject->setJ(ji); |
102 |
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} |
103 |
> |
} |
104 |
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|
105 |
> |
} |
106 |
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|
107 |
> |
//constraintAlgorithm->doConstrainA(); |
108 |
> |
|
109 |
> |
// Finally, evolve chi a half step (just like a velocity) using |
110 |
> |
// temperature at time t, not time t+dt/2 |
111 |
> |
|
112 |
> |
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
113 |
> |
double chi = currSnapshot->getChi(); |
114 |
> |
double integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
115 |
> |
|
116 |
> |
chi += dt2 * (instTemp / targetTemp_ - 1.0) / (tauThermostat_ * tauThermostat_); |
117 |
> |
integralOfChidt += chi * dt2; |
118 |
> |
|
119 |
> |
currSnapshot->setChi(chi); |
120 |
> |
currSnapshot->setIntegralOfChiDt(integralOfChidt); |
121 |
> |
} |
122 |
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|
123 |
> |
void NVT::moveB() { |
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typename SimInfo::MoleculeIterator i; |
125 |
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typename Molecule::IntegrableObjectIterator j; |
126 |
> |
Molecule* mol; |
127 |
> |
StuntDouble* integrableObject; |
128 |
> |
|
129 |
> |
Vector3d Tb; |
130 |
> |
Vector3d ji; |
131 |
> |
Vector3d vel; |
132 |
> |
Vector3d frc; |
133 |
> |
double mass; |
134 |
> |
double instTemp; |
135 |
> |
double oldChi, prevChi; |
136 |
> |
int index; |
137 |
> |
// Set things up for the iteration: |
138 |
> |
|
139 |
> |
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
140 |
> |
double chi = currSnapshot->getChi(); |
141 |
> |
double integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
142 |
> |
oldChi = chi; |
143 |
> |
|
144 |
> |
index = 0; |
145 |
> |
for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
146 |
> |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
147 |
> |
integrableObject = mol->nextIntegrableObject(j)) { |
148 |
> |
oldVel_[index] = integrableObject->getVel(); |
149 |
> |
oldJi_[index] = integrableObject->getJ(); |
150 |
> |
} |
151 |
> |
++index; |
152 |
> |
} |
153 |
> |
|
154 |
> |
// do the iteration: |
155 |
> |
|
156 |
> |
for(int k = 0; k < maxIterNum_; k++) { |
157 |
> |
index = 0; |
158 |
> |
instTemp = tStats->getTemperature(); |
159 |
> |
|
160 |
> |
// evolve chi another half step using the temperature at t + dt/2 |
161 |
> |
|
162 |
> |
prevChi = chi; |
163 |
> |
chi = oldChi + dt2 * (instTemp / targetTemp_ - 1.0) / (tauThermostat_ * tauThermostat_); |
164 |
> |
|
165 |
> |
for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
166 |
> |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
167 |
> |
integrableObject = mol->nextIntegrableObject(j)) { |
168 |
> |
|
169 |
> |
frc = integrableObject->getFrc(); |
170 |
> |
vel = integrableObject->getVel(); |
171 |
> |
|
172 |
> |
mass = integrableObject->getMass(); |
173 |
> |
|
174 |
> |
// velocity half step |
175 |
> |
//for(j = 0; j < 3; j++) |
176 |
> |
// vel[j] = oldVel_[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - oldVel_[3*i + j]*chi); |
177 |
> |
vel = oldVel_ + dt2/mass*eConvert * frc - dt2*chi*oldVel_[index]; |
178 |
> |
|
179 |
> |
integrableObject->setVel(vel); |
180 |
> |
|
181 |
> |
if (integrableObject->isDirectional()) { |
182 |
> |
|
183 |
> |
// get and convert the torque to body frame |
184 |
> |
|
185 |
> |
Tb = integrableObject->getTrq(); |
186 |
> |
integrableObject->lab2Body(Tb); |
187 |
> |
|
188 |
> |
//for(j = 0; j < 3; j++) |
189 |
> |
// ji[j] = oldJi_[3*i + j] + dt2 * (Tb[j] * eConvert - oldJi_[3*i+j]*chi); |
190 |
> |
ji += dt2*eConvert*Tb - dt2*ch *oldJi_[index]; |
191 |
> |
|
192 |
> |
integrableObject->setJ(ji); |
193 |
> |
} |
194 |
> |
} |
195 |
> |
} |
196 |
> |
|
197 |
> |
|
198 |
> |
//constraintAlgorithm->doConstrainB(); |
199 |
> |
|
200 |
> |
if (fabs(prevChi - chi) <= chiTolerance) |
201 |
> |
break; |
202 |
> |
|
203 |
> |
++index; |
204 |
> |
} |
205 |
> |
|
206 |
> |
integralOfChidt += dt2 * chi; |
207 |
> |
|
208 |
> |
currSnapshot->setChi(chi); |
209 |
> |
currSnapshot->setIntegralOfChiDt(integralOfChidt); |
210 |
> |
} |
211 |
> |
|
212 |
> |
|
213 |
> |
double NVT::calcConservedQuantity() { |
214 |
> |
double conservedQuantity; |
215 |
> |
double fkBT; |
216 |
> |
double Energy; |
217 |
> |
double thermostat_kinetic; |
218 |
> |
double thermostat_potential; |
219 |
> |
|
220 |
> |
fkBT = info_->getNdf() *kB *targetTemp_; |
221 |
> |
|
222 |
> |
Energy = tStats->getTotalE(); |
223 |
> |
|
224 |
> |
thermostat_kinetic = fkBT * tauThermostat_ * tauThermostat_ * chi * chi / (2.0 * eConvert); |
225 |
> |
|
226 |
> |
thermostat_potential = fkBT * integralOfChidt / eConvert; |
227 |
> |
|
228 |
> |
conservedQuantity = Energy + thermostat_kinetic + thermostat_potential; |
229 |
> |
|
230 |
> |
return conservedQuantity; |
231 |
> |
} |
232 |
> |
|
233 |
> |
|
234 |
> |
}//end namespace oopse |