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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 1787 by gezelter, Wed Aug 29 18:13:11 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 doElectricField_;
88 +    bool doHeatFlux_;
89  
90      virtual void setupCutoffs();
91      virtual void preCalculation();        
# Line 96 | Line 100 | namespace OpenMD {
100      SwitchingFunction* switcher_;
101  
102      SwitchingFunctionType sft_;/**< Type of switching function in use */
99 –
100 –
103      RealType rCut_;            /**< cutoff radius for non-bonded interactions */
104      RealType rSwitch_;         /**< inner radius of switching function */
105      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
# Line 111 | Line 113 | namespace OpenMD {
113      vector<RealType> vdwScale_;
114      vector<RealType> electrostaticScale_;
115  
116 <    Mat3x3d tau;
116 >    Mat3x3d stressTensor;
117  
118 +    vector<Perturbation*> perturbations_;
119    };
120   }
121   #endif //BRAINS_FORCEMANAGER_HPP

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