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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @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:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File size:	5115 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	Content
1	/*
2	* 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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	/**
43	* @file NPT.hpp
44	* @author tlin
45	* @date 11/19/2004
46	* @time 13:25am
47	* @version 1.0
48	*/
49
50	#ifndef INTEGRATORS_NPT_HPP
51	#define INTEGRATORS_NPT_HPP
52
53	#include "integrators/VelocityVerletIntegrator.hpp"
54
55	namespace OpenMD {
56	class NPT : public VelocityVerletIntegrator {
57	public:
58
59	NPT(SimInfo * info);
60	virtual ~NPT();
61
62
63	int getMaxIterationNumber() {
64	return maxIterNum_;
65	}
66
67	void setMaxIterationNumber(int maxIter) {
68	maxIterNum_ = maxIter;
69	}
70	RealType getTauThermostat() {
71	return tauThermostat;
72	}
73
74	void setTauThermostat(RealType tt) {
75	tauThermostat = tt;
76	}
77
78	RealType getTauBarostat() {
79	return tauBarostat;
80	}
81	void setTauBarostat(RealType tb) {
82	tauBarostat = tb;
83	}
84
85	RealType getTargetTemp() {
86	return targetTemp;
87	}
88
89	void setTargetTemp(RealType tt) {
90	targetTemp = tt;
91	}
92
93	RealType getTargetPressure() {
94	return targetTemp;
95	}
96
97	void setTargetPressure(RealType tp) {
98	targetPressure = tp;
99	}
100
101	RealType getChiTolerance() {
102	return chiTolerance;
103	}
104
105	void setChiTolerance(RealType tol) {
106	chiTolerance = tol;
107	}
108
109	RealType getEtaTolerance() {
110	return etaTolerance;
111	}
112
113	void setEtaTolerance(RealType tol) {
114	etaTolerance = tol;
115	}
116
117	protected:
118
119	virtual void integrateStep() {
120	needStress= true;
121	VelocityVerletIntegrator::integrateStep();
122	}
123
124	virtual void doUpdate();
125
126	virtual void resetIntegrator();
127
128	virtual void resetEta();
129
130	RealType NkBT;
131	RealType fkBT;
132
133	RealType tt2;
134	RealType tb2;
135
136	RealType instaTemp;
137	RealType instaPress;
138	RealType instaVol;
139
140
141	// targetTemp, targetPressure, and tauBarostat must be set.
142	// One of qmass or tauThermostat must be set;
143
144	RealType targetTemp;
145	RealType targetPressure;
146	RealType tauThermostat;
147	RealType tauBarostat;
148
149	std::vector<Vector3d> oldPos;
150	std::vector<Vector3d> oldVel;
151	std::vector<Vector3d> oldJi;
152
153	RealType etaTolerance;
154
155	RealType chi;
156	RealType integralOfChidt;
157	Mat3x3d press;
158
159	private:
160
161	virtual void moveA();
162	virtual void moveB();
163
164	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
165
166	virtual void getVelScaleB(Vector3d& sc, int index) = 0;
167
168	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
169	int index, Vector3d& sc) = 0;
170
171	virtual void calcVelScale() = 0;
172
173	virtual bool etaConverged() = 0;
174
175	virtual void evolveEtaA() = 0;
176
177	virtual void evolveEtaB() = 0;
178
179	virtual void scaleSimBox() = 0;
180
181	virtual RealType calcConservedQuantity() = 0;
182
183	virtual void loadEta() = 0;
184	virtual void saveEta() = 0;
185
186	int maxIterNum_;
187
188	RealType chiTolerance;
189	};
190
191	} //end namespace OpenMD
192
193	#endif //INTEGRATORS_NPT_HPP