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root/OpenMD/branches/development/src/brains/ForceManager.hpp
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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC

# Line 56 | Line 56
56   #include "nonbonded/Cutoffs.hpp"
57   #include "nonbonded/SwitchingFunction.hpp"
58   #include "nonbonded/InteractionManager.hpp"
59 + #include "perturbations/Perturbation.hpp"
60   #include "parallel/ForceDecomposition.hpp"
61  
62   #define PREPAIR_LOOP 0
# Line 82 | Line 83 | namespace OpenMD {
83  
84    protected:
85      bool initialized_;
86 +    bool doParticlePot_;
87 +    bool doHeatFlux_;
88  
89      virtual void setupCutoffs();
90      virtual void preCalculation();        
# Line 96 | Line 99 | namespace OpenMD {
99      SwitchingFunction* switcher_;
100  
101      SwitchingFunctionType sft_;/**< Type of switching function in use */
99 –
100 –
102      RealType rCut_;            /**< cutoff radius for non-bonded interactions */
103      RealType rSwitch_;         /**< inner radius of switching function */
104      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
# Line 111 | Line 112 | namespace OpenMD {
112      vector<RealType> vdwScale_;
113      vector<RealType> electrostaticScale_;
114  
115 <    Mat3x3d tau;
115 >    Mat3x3d stressTensor;
116  
117 +    vector<Perturbation*> perturbations_;
118    };
119   }
120   #endif //BRAINS_FORCEMANAGER_HPP

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