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
 * @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;
       
    pair<RealType, RealType> thermostat;
    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:	1808
Committed:	Mon Oct 22 20:42:10 2012 UTC (12 years, 6 months ago) by gezelter
File size:	5162 byte(s)
Log Message:	A bug fix in the electric field for the new electrostatic code. Also comment fixes for Doxygen
#	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			* @version 1.0
48			*/
49
50			#ifndef INTEGRATORS_NPT_HPP
51			#define INTEGRATORS_NPT_HPP
52
53			#include "integrators/VelocityVerletIntegrator.hpp"
54
55	gezelter	1390	namespace OpenMD {
56	gezelter	507	class NPT : public VelocityVerletIntegrator {
57			public:
58	gezelter	246
59	gezelter	507	NPT(SimInfo * info);
60			virtual ~NPT();
61	gezelter	246
62
63	gezelter	507	int getMaxIterationNumber() {
64			return maxIterNum_;
65			}
66	gezelter	246
67	gezelter	507	void setMaxIterationNumber(int maxIter) {
68			maxIterNum_ = maxIter;
69			}
70	tim	963	RealType getTauThermostat() {
71	gezelter	507	return tauThermostat;
72			}
73	gezelter	246
74	tim	963	void setTauThermostat(RealType tt) {
75	gezelter	507	tauThermostat = tt;
76			}
77	gezelter	246
78	tim	963	RealType getTauBarostat() {
79	gezelter	507	return tauBarostat;
80			}
81	tim	963	void setTauBarostat(RealType tb) {
82	gezelter	507	tauBarostat = tb;
83			}
84	gezelter	246
85	tim	963	RealType getTargetTemp() {
86	gezelter	507	return targetTemp;
87			}
88	gezelter	246
89	tim	963	void setTargetTemp(RealType tt) {
90	gezelter	507	targetTemp = tt;
91			}
92	gezelter	246
93	tim	963	RealType getTargetPressure() {
94	gezelter	507	return targetTemp;
95			}
96	gezelter	246
97	tim	963	void setTargetPressure(RealType tp) {
98	gezelter	507	targetPressure = tp;
99			}
100	gezelter	246
101	tim	963	RealType getChiTolerance() {
102	gezelter	507	return chiTolerance;
103			}
104	gezelter	246
105	tim	963	void setChiTolerance(RealType tol) {
106	gezelter	507	chiTolerance = tol;
107			}
108	gezelter	246
109	tim	963	RealType getEtaTolerance() {
110	gezelter	507	return etaTolerance;
111			}
112	gezelter	246
113	tim	963	void setEtaTolerance(RealType tol) {
114	gezelter	507	etaTolerance = tol;
115			}
116	gezelter	246
117	gezelter	507	protected:
118	gezelter	246
119	gezelter	507	virtual void integrateStep() {
120			needStress= true;
121			VelocityVerletIntegrator::integrateStep();
122			}
123	gezelter	246
124	gezelter	1715	virtual void doUpdateSizes();
125	tim	546
126			virtual void resetIntegrator();
127
128			virtual void resetEta();
129
130	tim	963	RealType NkBT;
131			RealType fkBT;
132	gezelter	246
133	tim	963	RealType tt2;
134			RealType tb2;
135	gezelter	246
136	tim	963	RealType instaTemp;
137			RealType instaPress;
138			RealType instaVol;
139	gezelter	246
140
141	gezelter	507	// targetTemp, targetPressure, and tauBarostat must be set.
142			// One of qmass or tauThermostat must be set;
143	gezelter	246
144	tim	963	RealType targetTemp;
145			RealType targetPressure;
146			RealType tauThermostat;
147			RealType tauBarostat;
148	gezelter	246
149	gezelter	507	std::vector<Vector3d> oldPos;
150			std::vector<Vector3d> oldVel;
151			std::vector<Vector3d> oldJi;
152	gezelter	246
153	tim	963	RealType etaTolerance;
154	gezelter	246
155	gezelter	1764	pair<RealType, RealType> thermostat;
156	gezelter	507	Mat3x3d press;
157	gezelter	246
158	gezelter	507	private:
159	gezelter	246
160	gezelter	507	virtual void moveA();
161			virtual void moveB();
162	gezelter	246
163	gezelter	507	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel) = 0;
164	gezelter	246
165	gezelter	507	virtual void getVelScaleB(Vector3d& sc, int index) = 0;
166	gezelter	246
167	gezelter	507	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
168			int index, Vector3d& sc) = 0;
169	gezelter	246
170	gezelter	507	virtual void calcVelScale() = 0;
171	gezelter	246
172	gezelter	507	virtual bool etaConverged() = 0;
173	gezelter	246
174	gezelter	507	virtual void evolveEtaA() = 0;
175	gezelter	246
176	gezelter	507	virtual void evolveEtaB() = 0;
177	gezelter	246
178	gezelter	507	virtual void scaleSimBox() = 0;
179	gezelter	246
180	tim	963	virtual RealType calcConservedQuantity() = 0;
181	gezelter	246
182	gezelter	507	virtual void loadEta() = 0;
183			virtual void saveEta() = 0;
184	gezelter	246
185	gezelter	507	int maxIterNum_;
186	gezelter	246
187	tim	963	RealType chiTolerance;
188	gezelter	507	};
189	gezelter	246
190	gezelter	1390	} //end namespace OpenMD
191	gezelter	246
192			#endif //INTEGRATORS_NPT_HPP