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root/OpenMD/branches/development/src/integrators/Integrator.hpp
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Comparing branches/development/src/integrators/Integrator.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 55 | Line 55
55   #include "restraints/ThermoIntegrationForceManager.hpp"
56   #include "io/DumpWriter.hpp"
57   #include "io/StatWriter.hpp"
58 + #include "integrators/RotationAlgorithm.hpp"
59 + #include "integrators/FluctuatingChargePropagator.hpp"
60   #include "integrators/Velocitizer.hpp"
61   #include "integrators/RNEMD.hpp"
62 + #include "constraints/Rattle.hpp"
63  
64   namespace OpenMD {
65  
# Line 76 | Line 79 | namespace OpenMD {
79        doIntegrate();
80      }
81  
82 <    void update() {
83 <      doUpdate();
82 >    void updateSizes() {
83 >      doUpdateSizes();
84 >      flucQ_->updateSizes();
85      }
86  
87      void setForceManager(ForceManager* forceMan) {
# Line 95 | Line 99 | namespace OpenMD {
99        velocitizer_ = velocitizer;
100      }
101  
102 +    void setFluctuatingChargePropagator(FluctuatingChargePropagator* prop) {
103 +      if (prop != flucQ_ && flucQ_ != NULL){            
104 +        delete flucQ_;
105 +      }            
106 +      flucQ_ = prop;
107 +    }
108 +
109 +    void setRotationAlgorithm(RotationAlgorithm* algo) {
110 +      if (algo != rotAlgo_ && rotAlgo_ != NULL){            
111 +        delete rotAlgo_;
112 +      }
113 +            
114 +      rotAlgo_ = algo;
115 +    }
116 +
117      void setRNEMD(RNEMD* rnemd) {
118        if (rnemd_ != rnemd && rnemd_  != NULL) {
119          delete rnemd_;
# Line 108 | Line 127 | namespace OpenMD {
127  
128      virtual void doIntegrate() = 0;
129  
130 <    virtual void doUpdate() {}
130 >    virtual void doUpdateSizes() {}
131          
132      void saveConservedQuantity() {
133        currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
# Line 117 | Line 136 | namespace OpenMD {
136      SimInfo* info_;
137      Globals* simParams;
138      ForceManager* forceMan_;
139 +    RotationAlgorithm* rotAlgo_;
140 +    FluctuatingChargePropagator* flucQ_;
141 +    Rattle* rattle_;
142 +    Velocitizer* velocitizer_;
143 +    RNEMD* rnemd_;
144 +
145      bool needPotential;
146      bool needStress;
147      bool needReset;    
123 –    Velocitizer* velocitizer_;
124 –    RNEMD* rnemd_;
148      bool needVelocityScaling;
149      RealType targetScalingTemp;
150  

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