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Comparing trunk/src/integrators/NPT.hpp (file contents):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
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.
# Line 37 | Line 28
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   /**
# Line 52 | Line 52
52  
53   #include "integrators/VelocityVerletIntegrator.hpp"
54  
55 < namespace oopse {
55 > namespace OpenMD {
56    class NPT : public VelocityVerletIntegrator {
57    public:
58  
# Line 67 | Line 67 | namespace oopse {
67      void setMaxIterationNumber(int maxIter) {
68        maxIterNum_ = maxIter;
69      }
70 <    double getTauThermostat() {
70 >    RealType getTauThermostat() {
71        return tauThermostat;
72      }
73  
74 <    void setTauThermostat(double tt) {
74 >    void setTauThermostat(RealType tt) {
75        tauThermostat = tt;
76      }
77  
78 <    double getTauBarostat() {
78 >    RealType getTauBarostat() {
79        return tauBarostat;
80      }
81 <    void setTauBarostat(double tb) {
81 >    void setTauBarostat(RealType tb) {
82        tauBarostat = tb;
83      }
84  
85 <    double getTargetTemp() {
85 >    RealType getTargetTemp() {
86        return targetTemp;
87      }
88              
89 <    void setTargetTemp(double tt) {
89 >    void setTargetTemp(RealType tt) {
90        targetTemp = tt;
91      }
92  
93 <    double getTargetPressure() {
93 >    RealType getTargetPressure() {
94        return targetTemp;
95      }
96              
97 <    void setTargetPressure(double tp) {
97 >    void setTargetPressure(RealType tp) {
98        targetPressure = tp;
99      }
100  
101 <    double getChiTolerance() {
101 >    RealType getChiTolerance() {
102        return chiTolerance;
103      }
104              
105 <    void setChiTolerance(double tol) {
105 >    void setChiTolerance(RealType tol) {
106        chiTolerance = tol;
107      }
108  
109 <    double getEtaTolerance() {
109 >    RealType getEtaTolerance() {
110        return etaTolerance;
111      }
112              
113 <    void setEtaTolerance(double tol) {
113 >    void setEtaTolerance(RealType tol) {
114        etaTolerance = tol;
115      }
116  
# Line 127 | Line 127 | namespace oopse {
127  
128      virtual void resetEta();
129      
130 <    double NkBT;
131 <    double fkBT;
130 >    RealType NkBT;
131 >    RealType fkBT;
132  
133 <    double tt2;            
134 <    double tb2;
133 >    RealType tt2;            
134 >    RealType tb2;
135              
136 <    double instaTemp;
137 <    double instaPress;
138 <    double instaVol;
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 <    double targetTemp;
145 <    double targetPressure;
146 <    double tauThermostat;
147 <    double tauBarostat;
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 <    double etaTolerance;
153 >    RealType etaTolerance;
154        
155 <    double chi;
156 <    double integralOfChidt;
155 >    RealType chi;
156 >    RealType integralOfChidt;
157      Mat3x3d press;
158              
159    private:
# Line 178 | Line 178 | namespace oopse {
178  
179      virtual void scaleSimBox() = 0;
180              
181 <    virtual double calcConservedQuantity() = 0;      
181 >    virtual RealType calcConservedQuantity() = 0;      
182  
183      virtual void loadEta() = 0;
184      virtual void saveEta() = 0;
185              
186      int maxIterNum_;
187  
188 <    double chiTolerance;    
188 >    RealType chiTolerance;    
189    };
190  
191 < }      //end namespace oopse
191 > }      //end namespace OpenMD
192  
193   #endif //INTEGRATORS_NPT_HPP

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