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();


            int getMaxIterationNumber() {
                return maxIterNum_;
            }

            void setMaxIterationNumber(int maxIter) {
                maxIterNum_ = maxIter;
            }
            double getTauThermostat() {
                return tauThermostat;
            }

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

            double getTauBarostat() {
                return tauBarostat;
            }
            void setTauBarostat(double tb) {
                tauBarostat = tb;
            }

            double getTargetTemp() {
                return targetTemp;
            }
            
            void setTargetTemp(double tt) {
                targetTemp = tt;
            }

            double getTargetPressure() {
                return targetTemp;
            }
            
            void setTargetPressure(double tp) {
                targetPressure = tp;
            }

            double getChiTolerance() {
                return chiTolerance;
            }
            
            void setChiTolerance(double tol) {
                chiTolerance = tol;
            }

            double getEtaTolerance() {
                return etaTolerance;
            }
            
            void setEtaTolerance(double tol) {
                etaTolerance = tol;
            }

        protected:

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

            double tt2;            
            double tb2;
            
            double instaTemp;
            double instaPress;
            double instaVol;
            Vector3d press;

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

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

            std::vector<Vector3d> oldPos;
            std::vector<Vector3d> oldVel;
            std::vector<Vector3d> oldJi;

            double etaTolerance;
            
        private:

            virtual void moveA();
            virtual void moveB();
            
            virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
            virtual void getVelScaleB(Vector3d& sc, int index ) = 0;
            virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
            virtual void getVelScaleB(Vector3d& sc, int index) = 0;
            virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
                                               int index, Vector3d& sc) = 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;
            
            virtual double calcConservedQuantity() = 0;      
            
            int maxIterNum_;

            double oldChi;
            double prevChi;
            double chi;        
            double chiTolerance;            
    };

}      //end namespace oopse

#endif //INTEGRATORS_NPT_HPP
Revision:	1774
Committed:	Tue Nov 23 23:12:23 2004 UTC (19 years, 7 months ago) by tim
File size:	4952 byte(s)
Log Message:	refactory NPT integrator
#	Content
1	/*
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
47	int getMaxIterationNumber() {
48	return maxIterNum_;
49	}
50
51	void setMaxIterationNumber(int maxIter) {
52	maxIterNum_ = maxIter;
53	}
54	double getTauThermostat() {
55	return tauThermostat;
56	}
57
58	void setTauThermostat(double tt) {
59	tauThermostat = tt;
60	}
61
62	double getTauBarostat() {
63	return tauBarostat;
64	}
65	void setTauBarostat(double tb) {
66	tauBarostat = tb;
67	}
68
69	double getTargetTemp() {
70	return targetTemp;
71	}
72
73	void setTargetTemp(double tt) {
74	targetTemp = tt;
75	}
76
77	double getTargetPressure() {
78	return targetTemp;
79	}
80
81	void setTargetPressure(double tp) {
82	targetPressure = tp;
83	}
84
85	double getChiTolerance() {
86	return chiTolerance;
87	}
88
89	void setChiTolerance(double tol) {
90	chiTolerance = tol;
91	}
92
93	double getEtaTolerance() {
94	return etaTolerance;
95	}
96
97	void setEtaTolerance(double tol) {
98	etaTolerance = tol;
99	}
100
101	protected:
102
103	virtual void integrateStep(int calcPot, int calcStress) {
104	calcStress = 1;
105	T::integrateStep(calcPot, calcStress);
106	}
107
108	double NkBT;
109	double fkBT;
110
111	double tt2;
112	double tb2;
113
114	double instaTemp;
115	double instaPress;
116	double instaVol;
117	Vector3d press;
118
119	// targetTemp, targetPressure, and tauBarostat must be set.
120	// One of qmass or tauThermostat must be set;
121
122	double targetTemp;
123	double targetPressure;
124	double tauThermostat;
125	double tauBarostat;
126
127	std::vector<Vector3d> oldPos;
128	std::vector<Vector3d> oldVel;
129	std::vector<Vector3d> oldJi;
130
131	double etaTolerance;
132
133	private:
134
135	virtual void moveA();
136	virtual void moveB();
137
138	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
139	virtual void getVelScaleB(Vector3d& sc, int index ) = 0;
140	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
141	virtual void getVelScaleB(Vector3d& sc, int index) = 0;
142	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
143	int index, Vector3d& sc) = 0;
144	virtual void calcVelScale() = 0;
145
146	virtual bool chiConverged();
147	virtual bool etaConverged() = 0;
148
149	virtual void evolveChiA();
150	virtual void evolveEtaA() = 0;
151	virtual void evolveChiB();
152	virtual void evolveEtaB() = 0;
153
154	virtual void scaleSimBox() = 0;
155
156	virtual double calcConservedQuantity() = 0;
157
158	int maxIterNum_;
159
160	double oldChi;
161	double prevChi;
162	double chi;
163	double chiTolerance;
164	};
165
166	} //end namespace oopse
167
168	#endif //INTEGRATORS_NPT_HPP