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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file NPT.hpp |
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* @author tlin |
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* @date 11/19/2004 |
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* @time 13:25am |
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* @version 1.0 |
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*/ |
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|
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#ifndef INTEGRATORS_NPT_HPP |
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#define INTEGRATORS_NPT_HPP |
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|
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#include "integrators/VelocityVerletIntegrator.hpp" |
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|
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namespace oopse { |
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class NPT : public VelocityVerletIntegrator { |
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public: |
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|
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NPT(SimInfo * theInfo, ForceFields * the_ff); |
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virtual~NPT(); |
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|
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virtual void integrateStep(int calcPot, int calcStress) { |
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calcStress = 1; |
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T::integrateStep(calcPot, calcStress); |
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} |
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|
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virtual double getConservedQuantity(void) = 0; |
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virtual string getAdditionalParameters(void) = 0; |
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|
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double myTauThermo() { |
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return tauThermostat; |
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} |
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|
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double myTauBaro() { |
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return tauBarostat; |
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} |
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|
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void setTauThermostat(double tt) { |
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tauThermostat = tt; |
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have_tau_thermostat = 1; |
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} |
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|
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void setTauBarostat(double tb) { |
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tauBarostat = tb; |
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have_tau_barostat = 1; |
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} |
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|
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void setTargetTemp(double tt) { |
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targetTemp = tt; |
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have_target_temp = 1; |
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} |
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|
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void setTargetPressure(double tp) { |
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targetPressure = tp; |
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have_target_pressure = 1; |
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} |
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|
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void setChiTolerance(double tol) { |
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chiTolerance = tol; |
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have_chi_tolerance = 1; |
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} |
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|
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void setPosIterTolerance(double tol) { |
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posIterTolerance = tol; |
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have_pos_iter_tolerance = 1; |
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} |
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|
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void setEtaTolerance(double tol) { |
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etaTolerance = tol; |
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have_eta_tolerance = 1; |
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} |
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|
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protected: |
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|
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virtual void moveA(); |
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virtual void moveB(); |
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|
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virtual int readyCheck(); |
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|
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virtual void resetIntegrator(); |
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|
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virtual void getVelScaleA(double sc[3], double vel[3]) = 0; |
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virtual void getVelScaleB(double sc[3], int index) = 0; |
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virtual void getPosScale(double pos[3], double COM[3], int index, |
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double sc[3]) = 0; |
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|
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virtual void calcVelScale() = 0; |
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|
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virtual bool chiConverged(); |
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virtual bool etaConverged() = 0; |
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|
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virtual void evolveChiA(); |
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virtual void evolveEtaA() = 0; |
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virtual void evolveChiB(); |
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virtual void evolveEtaB() = 0; |
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|
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virtual void scaleSimBox() = 0; |
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|
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void accIntegralOfChidt(void) { |
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integralOfChidt += dt * chi; |
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} |
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|
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// chi and eta are the propagated degrees of freedom |
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|
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double oldChi; |
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double prevChi; |
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double chi; |
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double NkBT; |
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double fkBT; |
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|
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double tt2, |
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tb2; |
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double instaTemp, |
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instaPress, |
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instaVol; |
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double press[3][3]; |
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|
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int Nparticles; |
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|
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double integralOfChidt; |
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|
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// targetTemp, targetPressure, and tauBarostat must be set. |
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// One of qmass or tauThermostat must be set; |
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|
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double targetTemp; |
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double targetPressure; |
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double tauThermostat; |
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double tauBarostat; |
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|
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short int have_tau_thermostat, |
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have_tau_barostat, |
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have_target_temp; |
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short int have_target_pressure; |
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|
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double * oldPos; |
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double * oldVel; |
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double * oldJi; |
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|
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double chiTolerance; |
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short int have_chi_tolerance; |
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double posIterTolerance; |
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short int have_pos_iter_tolerance; |
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double etaTolerance; |
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short int have_eta_tolerance; |
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}; |
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|
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} //end namespace oopse |
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|
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#endif //INTEGRATORS_NPT_HPP |
