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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 1723 by gezelter, Thu May 24 20:59:54 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 81 | Line 82 | namespace OpenMD {
82  
83    protected:
84      bool initialized_;
85 +    bool doParticlePot_;
86 +    bool doHeatFlux_;
87  
88      virtual void setupCutoffs();
89      virtual void preCalculation();        
# Line 95 | Line 98 | namespace OpenMD {
98      SwitchingFunction* switcher_;
99  
100      SwitchingFunctionType sft_;/**< Type of switching function in use */
98 –
99 –
101      RealType rCut_;            /**< cutoff radius for non-bonded interactions */
102      RealType rSwitch_;         /**< inner radius of switching function */
103      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
# Line 110 | Line 111 | namespace OpenMD {
111      vector<RealType> vdwScale_;
112      vector<RealType> electrostaticScale_;
113  
114 <    Mat3x3d tau;
114 <
114 >    Mat3x3d stressTensor;
115    };
116   }
117   #endif //BRAINS_FORCEMANAGER_HPP

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