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root/OpenMD/trunk/src/integrators/Integrator.hpp
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Comparing trunk/src/integrators/Integrator.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1368 by skuang, Mon Oct 19 13:39:04 2009 UTC

# Line 54 | Line 54
54   #include "restraints/ThermoIntegrationForceManager.hpp"
55   #include "io/DumpWriter.hpp"
56   #include "io/StatWriter.hpp"
57 – #include "io/RestWriter.hpp"
57   #include "integrators/Velocitizer.hpp"
58 + #include "integrators/RNEMD.hpp"
59  
60   namespace oopse {
61  
# Line 80 | Line 80 | namespace oopse {
80      }
81  
82      void setForceManager(ForceManager* forceMan) {
83 +
84        if (forceMan_ != forceMan && forceMan_  != NULL) {
85          delete forceMan_;
86        }
# Line 87 | Line 88 | namespace oopse {
88      }
89  
90      void setVelocitizer(Velocitizer* velocitizer) {
91 <      if (velocitizer_ != velocitizer && velocitizer_  != NULL) {
91 >      if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
92          delete velocitizer_;
93        }
94 <      velocitizer_  = velocitizer;
94 >      velocitizer_ = velocitizer;
95      }
96 <        
96 >
97 >    void setRNEMD(RNEMD* rnemd) {
98 >      if (rnemd_ != rnemd && rnemd_  != NULL) {
99 >        delete rnemd_;
100 >      }
101 >      rnemd_ = rnemd;
102 >    }
103 >    
104    protected:
105  
106      Integrator(SimInfo* info);
# Line 110 | Line 118 | namespace oopse {
118      ForceManager* forceMan_;
119      bool needPotential;
120      bool needStress;
121 <        
121 >    bool needReset;    
122      Velocitizer* velocitizer_;
123 +    RNEMD* rnemd_;
124      bool needVelocityScaling;
125 <    double targetScalingTemp;
125 >    RealType targetScalingTemp;
126 >
127 >    bool useRNEMD;    
128      
129      DumpWriter* dumpWriter;
130      StatWriter* statWriter;
120 –    RestWriter* restWriter;
131      Thermo thermo;
132  
133 <    double runTime;
134 <    double sampleTime;
135 <    double statusTime;
136 <    double thermalTime;
137 <    double dt;
133 >    RealType runTime;
134 >    RealType sampleTime;
135 >    RealType statusTime;
136 >    RealType thermalTime;
137 >    RealType resetTime;
138 >    RealType RNEMD_exchangeTime;
139 >    RealType dt;
140  
141      Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
142  
143          
144    private:
145          
146 <    virtual double calcConservedQuantity() = 0;
146 >    virtual RealType calcConservedQuantity() = 0;
147          
148      virtual DumpWriter* createDumpWriter() = 0;
149  

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