ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/integrators/NVT.hpp
(Generate patch)

Comparing trunk/src/integrators/NVT.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  
57    /**
58     * @class NVT NVT.hpp "integrators/NVT.hpp"
# Line 71 | Line 71 | namespace oopse {
71        maxIterNum_ = maxIter;
72      }
73  
74 <    double getTauThermostat() {
74 >    RealType getTauThermostat() {
75        return tauThermostat_;
76      }
77  
78 <    void setTauThermostat(double tt) {
78 >    void setTauThermostat(RealType tt) {
79        tauThermostat_ = tt;
80      }
81  
82 <    double getTargetTemp() {
82 >    RealType getTargetTemp() {
83        return targetTemp_;
84      }
85  
86 <    void setTargetTemp(double tt) {
86 >    void setTargetTemp(RealType tt) {
87        targetTemp_ = tt;
88      }
89  
90 <    double getChiTolerance() {
90 >    RealType getChiTolerance() {
91        return chiTolerance_;
92      }
93  
94 <    void setChiTolerance(double tol) {
94 >    void setChiTolerance(RealType tol) {
95        chiTolerance_ = tol;
96      }
97  
# Line 106 | Line 106 | namespace oopse {
106      virtual void resetIntegrator();
107      
108    private:
109 <    virtual double calcConservedQuantity();              
109 >    virtual RealType calcConservedQuantity();              
110  
111      int maxIterNum_;
112 <    double targetTemp_;
113 <    double tauThermostat_;
114 <    double chiTolerance_;
112 >    RealType targetTemp_;
113 >    RealType tauThermostat_;
114 >    RealType chiTolerance_;
115  
116      std::vector<Vector3d> oldVel_;
117      std::vector<Vector3d> oldJi_;
118    };
119  
120  
121 < } //end namespace oopse
121 > } //end namespace OpenMD
122  
123   #endif //INTEGRATOR_NVT_HPP

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines