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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1587 by gezelter, Fri Jul 8 20:25:32 2011 UTC vs.
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 55 | 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 81 | 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 95 | Line 100 | namespace OpenMD {
100      SwitchingFunction* switcher_;
101  
102      SwitchingFunctionType sft_;/**< Type of switching function in use */
98 –
99 –
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 110 | 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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