src/integrators/NPT.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

/**
 * @file NPT.hpp
 * @author tlin
 * @date 11/19/2004
 * @time 13:25am
 * @version 1.0
 */

#ifndef INTEGRATORS_NPT_HPP
#define INTEGRATORS_NPT_HPP

#include "integrators/VelocityVerletIntegrator.hpp"

namespace oopse {
    class NPT : public VelocityVerletIntegrator {
        public:

            NPT(SimInfo * theInfo, ForceFields * the_ff);
            virtual~NPT();

            virtual void integrateStep(int calcPot, int calcStress) {
                calcStress = 1;
                T::integrateStep(calcPot, calcStress);
            }

            virtual double getConservedQuantity(void) = 0;
            virtual string getAdditionalParameters(void) = 0;

            double myTauThermo() {
                return tauThermostat;
            }

            double myTauBaro() {
                return tauBarostat;
            }

            void setTauThermostat(double tt) {
                tauThermostat = tt;
                have_tau_thermostat = 1;
            }

            void setTauBarostat(double tb) {
                tauBarostat = tb;
                have_tau_barostat = 1;
            }

            void setTargetTemp(double tt) {
                targetTemp = tt;
                have_target_temp = 1;
            }

            void setTargetPressure(double tp) {
                targetPressure = tp;
                have_target_pressure = 1;
            }

            void setChiTolerance(double tol) {
                chiTolerance = tol;
                have_chi_tolerance = 1;
            }

            void setPosIterTolerance(double tol) {
                posIterTolerance = tol;
                have_pos_iter_tolerance = 1;
            }

            void setEtaTolerance(double tol) {
                etaTolerance = tol;
                have_eta_tolerance = 1;
            }

        protected:

            virtual void moveA();
            virtual void moveB();

            virtual int readyCheck();

            virtual void resetIntegrator();

            virtual void getVelScaleA(double sc[3], double vel[3]) = 0;
            virtual void getVelScaleB(double sc[3], int index) = 0;
            virtual void getPosScale(double pos[3], double COM[3], int index,
                                     double sc[3]) = 0;

            virtual void calcVelScale() = 0;

            virtual bool chiConverged();
            virtual bool etaConverged() = 0;

            virtual void evolveChiA();
            virtual void evolveEtaA() = 0;
            virtual void evolveChiB();
            virtual void evolveEtaB() = 0;

            virtual void scaleSimBox() = 0;

            void accIntegralOfChidt(void) {
                integralOfChidt += dt * chi;
            }

            // chi and eta are the propagated degrees of freedom

            double oldChi;
            double prevChi;
            double chi;
            double NkBT;
            double fkBT;

            double tt2,
                   tb2;
            double instaTemp,
                   instaPress,
                   instaVol;
            double press[3][3];

            int Nparticles;

            double integralOfChidt;

            // targetTemp, targetPressure, and tauBarostat must be set.
            // One of qmass or tauThermostat must be set;

            double targetTemp;
            double targetPressure;
            double tauThermostat;
            double tauBarostat;

            short int have_tau_thermostat,
                      have_tau_barostat,
                      have_target_temp;
            short int have_target_pressure;

            double * oldPos;
            double * oldVel;
            double * oldJi;

            double chiTolerance;
            short int have_chi_tolerance;
            double posIterTolerance;
            short int have_pos_iter_tolerance;
            double etaTolerance;
            short int have_eta_tolerance;
    };

}      //end namespace oopse

#endif //INTEGRATORS_NPT_HPP
Revision:	1762
Committed:	Fri Nov 19 21:38:22 2004 UTC (19 years, 9 months ago) by tim
File size:	5109 byte(s)
Log Message:	refactory integrator
#	User	Rev	Content
1	tim	1762	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file NPT.hpp
28			* @author tlin
29			* @date 11/19/2004
30			* @time 13:25am
31			* @version 1.0
32			*/
33
34			#ifndef INTEGRATORS_NPT_HPP
35			#define INTEGRATORS_NPT_HPP
36
37			#include "integrators/VelocityVerletIntegrator.hpp"
38
39			namespace oopse {
40			class NPT : public VelocityVerletIntegrator {
41			public:
42
43			NPT(SimInfo * theInfo, ForceFields * the_ff);
44			virtual~NPT();
45
46			virtual void integrateStep(int calcPot, int calcStress) {
47			calcStress = 1;
48			T::integrateStep(calcPot, calcStress);
49			}
50
51			virtual double getConservedQuantity(void) = 0;
52			virtual string getAdditionalParameters(void) = 0;
53
54			double myTauThermo() {
55			return tauThermostat;
56			}
57
58			double myTauBaro() {
59			return tauBarostat;
60			}
61
62			void setTauThermostat(double tt) {
63			tauThermostat = tt;
64			have_tau_thermostat = 1;
65			}
66
67			void setTauBarostat(double tb) {
68			tauBarostat = tb;
69			have_tau_barostat = 1;
70			}
71
72			void setTargetTemp(double tt) {
73			targetTemp = tt;
74			have_target_temp = 1;
75			}
76
77			void setTargetPressure(double tp) {
78			targetPressure = tp;
79			have_target_pressure = 1;
80			}
81
82			void setChiTolerance(double tol) {
83			chiTolerance = tol;
84			have_chi_tolerance = 1;
85			}
86
87			void setPosIterTolerance(double tol) {
88			posIterTolerance = tol;
89			have_pos_iter_tolerance = 1;
90			}
91
92			void setEtaTolerance(double tol) {
93			etaTolerance = tol;
94			have_eta_tolerance = 1;
95			}
96
97			protected:
98
99			virtual void moveA();
100			virtual void moveB();
101
102			virtual int readyCheck();
103
104			virtual void resetIntegrator();
105
106			virtual void getVelScaleA(double sc[3], double vel[3]) = 0;
107			virtual void getVelScaleB(double sc[3], int index) = 0;
108			virtual void getPosScale(double pos[3], double COM[3], int index,
109			double sc[3]) = 0;
110
111			virtual void calcVelScale() = 0;
112
113			virtual bool chiConverged();
114			virtual bool etaConverged() = 0;
115
116			virtual void evolveChiA();
117			virtual void evolveEtaA() = 0;
118			virtual void evolveChiB();
119			virtual void evolveEtaB() = 0;
120
121			virtual void scaleSimBox() = 0;
122
123			void accIntegralOfChidt(void) {
124			integralOfChidt += dt * chi;
125			}
126
127			// chi and eta are the propagated degrees of freedom
128
129			double oldChi;
130			double prevChi;
131			double chi;
132			double NkBT;
133			double fkBT;
134
135			double tt2,
136			tb2;
137			double instaTemp,
138			instaPress,
139			instaVol;
140			double press[3][3];
141
142			int Nparticles;
143
144			double integralOfChidt;
145
146			// targetTemp, targetPressure, and tauBarostat must be set.
147			// One of qmass or tauThermostat must be set;
148
149			double targetTemp;
150			double targetPressure;
151			double tauThermostat;
152			double tauBarostat;
153
154			short int have_tau_thermostat,
155			have_tau_barostat,
156			have_target_temp;
157			short int have_target_pressure;
158
159			double * oldPos;
160			double * oldVel;
161			double * oldJi;
162
163			double chiTolerance;
164			short int have_chi_tolerance;
165			double posIterTolerance;
166			short int have_pos_iter_tolerance;
167			double etaTolerance;
168			short int have_eta_tolerance;
169			};
170
171			} //end namespace oopse
172
173			#endif //INTEGRATORS_NPT_HPP