src/integrators/NPT.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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 OpenMD {
  class NPT : public VelocityVerletIntegrator {
  public:

    NPT(SimInfo * info);
    virtual ~NPT();


    int getMaxIterationNumber() {
      return maxIterNum_;
    }

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

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

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

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

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

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

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

  protected:

    virtual void integrateStep() {
      needStress= true;
      VelocityVerletIntegrator::integrateStep();
    }

    virtual void doUpdate();

    virtual void resetIntegrator();

    virtual void resetEta();
    
    RealType NkBT;
    RealType fkBT;

    RealType tt2;            
    RealType tb2;
            
    RealType instaTemp;
    RealType instaPress;
    RealType instaVol;


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

    RealType targetTemp;
    RealType targetPressure;
    RealType tauThermostat;
    RealType tauBarostat;

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

    RealType etaTolerance;
       
    RealType chi;
    RealType integralOfChidt;
    Mat3x3d press;
            
  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 getPosScale(const Vector3d& pos, const Vector3d& COM, 
                             int index, Vector3d& sc) = 0;

    virtual void calcVelScale() = 0;

    virtual bool etaConverged() = 0;

    virtual void evolveEtaA() = 0;

    virtual void evolveEtaB() = 0;

    virtual void scaleSimBox() = 0;
            
    virtual RealType calcConservedQuantity() = 0;      

    virtual void loadEta() = 0;
    virtual void saveEta() = 0;
            
    int maxIterNum_;

    RealType chiTolerance;    
  };

}      //end namespace OpenMD

#endif //INTEGRATORS_NPT_HPP
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File size:	5181 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			/**
44			* @file NPT.hpp
45			* @author tlin
46			* @date 11/19/2004
47			* @time 13:25am
48			* @version 1.0
49			*/
50
51			#ifndef INTEGRATORS_NPT_HPP
52			#define INTEGRATORS_NPT_HPP
53
54			#include "integrators/VelocityVerletIntegrator.hpp"
55
56	gezelter	1390	namespace OpenMD {
57	gezelter	507	class NPT : public VelocityVerletIntegrator {
58			public:
59	gezelter	246
60	gezelter	507	NPT(SimInfo * info);
61			virtual ~NPT();
62	gezelter	246
63
64	gezelter	507	int getMaxIterationNumber() {
65			return maxIterNum_;
66			}
67	gezelter	246
68	gezelter	507	void setMaxIterationNumber(int maxIter) {
69			maxIterNum_ = maxIter;
70			}
71	tim	963	RealType getTauThermostat() {
72	gezelter	507	return tauThermostat;
73			}
74	gezelter	246
75	tim	963	void setTauThermostat(RealType tt) {
76	gezelter	507	tauThermostat = tt;
77			}
78	gezelter	246
79	tim	963	RealType getTauBarostat() {
80	gezelter	507	return tauBarostat;
81			}
82	tim	963	void setTauBarostat(RealType tb) {
83	gezelter	507	tauBarostat = tb;
84			}
85	gezelter	246
86	tim	963	RealType getTargetTemp() {
87	gezelter	507	return targetTemp;
88			}
89	gezelter	246
90	tim	963	void setTargetTemp(RealType tt) {
91	gezelter	507	targetTemp = tt;
92			}
93	gezelter	246
94	tim	963	RealType getTargetPressure() {
95	gezelter	507	return targetTemp;
96			}
97	gezelter	246
98	tim	963	void setTargetPressure(RealType tp) {
99	gezelter	507	targetPressure = tp;
100			}
101	gezelter	246
102	tim	963	RealType getChiTolerance() {
103	gezelter	507	return chiTolerance;
104			}
105	gezelter	246
106	tim	963	void setChiTolerance(RealType tol) {
107	gezelter	507	chiTolerance = tol;
108			}
109	gezelter	246
110	tim	963	RealType getEtaTolerance() {
111	gezelter	507	return etaTolerance;
112			}
113	gezelter	246
114	tim	963	void setEtaTolerance(RealType tol) {
115	gezelter	507	etaTolerance = tol;
116			}
117	gezelter	246
118	gezelter	507	protected:
119	gezelter	246
120	gezelter	507	virtual void integrateStep() {
121			needStress= true;
122			VelocityVerletIntegrator::integrateStep();
123			}
124	gezelter	246
125	gezelter	507	virtual void doUpdate();
126	tim	546
127			virtual void resetIntegrator();
128
129			virtual void resetEta();
130
131	tim	963	RealType NkBT;
132			RealType fkBT;
133	gezelter	246
134	tim	963	RealType tt2;
135			RealType tb2;
136	gezelter	246
137	tim	963	RealType instaTemp;
138			RealType instaPress;
139			RealType instaVol;
140	gezelter	246
141
142	gezelter	507	// targetTemp, targetPressure, and tauBarostat must be set.
143			// One of qmass or tauThermostat must be set;
144	gezelter	246
145	tim	963	RealType targetTemp;
146			RealType targetPressure;
147			RealType tauThermostat;
148			RealType tauBarostat;
149	gezelter	246
150	gezelter	507	std::vector<Vector3d> oldPos;
151			std::vector<Vector3d> oldVel;
152			std::vector<Vector3d> oldJi;
153	gezelter	246
154	tim	963	RealType etaTolerance;
155	gezelter	246
156	tim	963	RealType chi;
157			RealType integralOfChidt;
158	gezelter	507	Mat3x3d press;
159	gezelter	246
160	gezelter	507	private:
161	gezelter	246
162	gezelter	507	virtual void moveA();
163			virtual void moveB();
164	gezelter	246
165	gezelter	507	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
166	gezelter	246
167	gezelter	507	virtual void getVelScaleB(Vector3d& sc, int index) = 0;
168	gezelter	246
169	gezelter	507	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
170			int index, Vector3d& sc) = 0;
171	gezelter	246
172	gezelter	507	virtual void calcVelScale() = 0;
173	gezelter	246
174	gezelter	507	virtual bool etaConverged() = 0;
175	gezelter	246
176	gezelter	507	virtual void evolveEtaA() = 0;
177	gezelter	246
178	gezelter	507	virtual void evolveEtaB() = 0;
179	gezelter	246
180	gezelter	507	virtual void scaleSimBox() = 0;
181	gezelter	246
182	tim	963	virtual RealType calcConservedQuantity() = 0;
183	gezelter	246
184	gezelter	507	virtual void loadEta() = 0;
185			virtual void saveEta() = 0;
186	gezelter	246
187	gezelter	507	int maxIterNum_;
188	gezelter	246
189	tim	963	RealType chiTolerance;
190	gezelter	507	};
191	gezelter	246
192	gezelter	1390	} //end namespace OpenMD
193	gezelter	246
194			#endif //INTEGRATORS_NPT_HPP