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root/OpenMD/trunk/src/integrators/NPT.hpp
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Comparing trunk/src/integrators/NPT.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# 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 122 | Line 122 | namespace oopse {
122      }
123  
124      virtual void doUpdate();
125 –            
126 –    double NkBT;
127 –    double fkBT;
125  
126 <    double tt2;            
127 <    double tb2;
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 <    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 174 | 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

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