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 doUpdateSizes();

    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:	1715
Committed:	Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File size:	5186 byte(s)
Log Message:	Adding more support structure for Fluctuating Charges.
#	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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
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	namespace OpenMD {
57	class NPT : public VelocityVerletIntegrator {
58	public:
59
60	NPT(SimInfo * info);
61	virtual ~NPT();
62
63
64	int getMaxIterationNumber() {
65	return maxIterNum_;
66	}
67
68	void setMaxIterationNumber(int maxIter) {
69	maxIterNum_ = maxIter;
70	}
71	RealType getTauThermostat() {
72	return tauThermostat;
73	}
74
75	void setTauThermostat(RealType tt) {
76	tauThermostat = tt;
77	}
78
79	RealType getTauBarostat() {
80	return tauBarostat;
81	}
82	void setTauBarostat(RealType tb) {
83	tauBarostat = tb;
84	}
85
86	RealType getTargetTemp() {
87	return targetTemp;
88	}
89
90	void setTargetTemp(RealType tt) {
91	targetTemp = tt;
92	}
93
94	RealType getTargetPressure() {
95	return targetTemp;
96	}
97
98	void setTargetPressure(RealType tp) {
99	targetPressure = tp;
100	}
101
102	RealType getChiTolerance() {
103	return chiTolerance;
104	}
105
106	void setChiTolerance(RealType tol) {
107	chiTolerance = tol;
108	}
109
110	RealType getEtaTolerance() {
111	return etaTolerance;
112	}
113
114	void setEtaTolerance(RealType tol) {
115	etaTolerance = tol;
116	}
117
118	protected:
119
120	virtual void integrateStep() {
121	needStress= true;
122	VelocityVerletIntegrator::integrateStep();
123	}
124
125	virtual void doUpdateSizes();
126
127	virtual void resetIntegrator();
128
129	virtual void resetEta();
130
131	RealType NkBT;
132	RealType fkBT;
133
134	RealType tt2;
135	RealType tb2;
136
137	RealType instaTemp;
138	RealType instaPress;
139	RealType instaVol;
140
141
142	// targetTemp, targetPressure, and tauBarostat must be set.
143	// One of qmass or tauThermostat must be set;
144
145	RealType targetTemp;
146	RealType targetPressure;
147	RealType tauThermostat;
148	RealType tauBarostat;
149
150	std::vector<Vector3d> oldPos;
151	std::vector<Vector3d> oldVel;
152	std::vector<Vector3d> oldJi;
153
154	RealType etaTolerance;
155
156	RealType chi;
157	RealType integralOfChidt;
158	Mat3x3d press;
159
160	private:
161
162	virtual void moveA();
163	virtual void moveB();
164
165	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
166
167	virtual void getVelScaleB(Vector3d& sc, int index) = 0;
168
169	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
170	int index, Vector3d& sc) = 0;
171
172	virtual void calcVelScale() = 0;
173
174	virtual bool etaConverged() = 0;
175
176	virtual void evolveEtaA() = 0;
177
178	virtual void evolveEtaB() = 0;
179
180	virtual void scaleSimBox() = 0;
181
182	virtual RealType calcConservedQuantity() = 0;
183
184	virtual void loadEta() = 0;
185	virtual void saveEta() = 0;
186
187	int maxIterNum_;
188
189	RealType chiTolerance;
190	};
191
192	} //end namespace OpenMD
193
194	#endif //INTEGRATORS_NPT_HPP