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
#	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	tim	1774
47			int getMaxIterationNumber() {
48			return maxIterNum_;
49	tim	1762	}
50
51	tim	1774	void setMaxIterationNumber(int maxIter) {
52			maxIterNum_ = maxIter;
53			}
54			double getTauThermostat() {
55	tim	1762	return tauThermostat;
56			}
57
58			void setTauThermostat(double tt) {
59			tauThermostat = tt;
60			}
61
62	tim	1774	double getTauBarostat() {
63			return tauBarostat;
64			}
65	tim	1762	void setTauBarostat(double tb) {
66			tauBarostat = tb;
67			}
68
69	tim	1774	double getTargetTemp() {
70			return targetTemp;
71			}
72
73	tim	1762	void setTargetTemp(double tt) {
74			targetTemp = tt;
75			}
76
77	tim	1774	double getTargetPressure() {
78			return targetTemp;
79			}
80
81	tim	1762	void setTargetPressure(double tp) {
82			targetPressure = tp;
83			}
84
85	tim	1774	double getChiTolerance() {
86			return chiTolerance;
87			}
88
89	tim	1762	void setChiTolerance(double tol) {
90			chiTolerance = tol;
91			}
92
93	tim	1774	double getEtaTolerance() {
94			return etaTolerance;
95	tim	1762	}
96	tim	1774
97	tim	1762	void setEtaTolerance(double tol) {
98			etaTolerance = tol;
99			}
100
101			protected:
102
103	tim	1774	virtual void integrateStep(int calcPot, int calcStress) {
104			calcStress = 1;
105			T::integrateStep(calcPot, calcStress);
106			}
107
108			double NkBT;
109			double fkBT;
110	tim	1762
111	tim	1774	double tt2;
112			double tb2;
113
114			double instaTemp;
115			double instaPress;
116			double instaVol;
117			Vector3d press;
118	tim	1762
119	tim	1774	// targetTemp, targetPressure, and tauBarostat must be set.
120			// One of qmass or tauThermostat must be set;
121	tim	1762
122	tim	1774	double targetTemp;
123			double targetPressure;
124			double tauThermostat;
125			double tauBarostat;
126	tim	1762
127	tim	1774	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	tim	1762	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	tim	1774
156			virtual double calcConservedQuantity() = 0;
157
158			int maxIterNum_;
159	tim	1762
160			double oldChi;
161			double prevChi;
162	tim	1774	double chi;
163			double chiTolerance;
164	tim	1762	};
165
166			} //end namespace oopse
167
168			#endif //INTEGRATORS_NPT_HPP