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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC vs.
Revision 1808 by gezelter, Mon Oct 22 20:42:10 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   /**
44   * @file ForceManager.hpp
45   * @author tlin
46   * @date 11/09/2004
46 – * @time 10:36am
47   * @version 1.0
48   */
49  
# Line 55 | Line 55
55   #include "nonbonded/Cutoffs.hpp"
56   #include "nonbonded/SwitchingFunction.hpp"
57   #include "nonbonded/InteractionManager.hpp"
58 + #include "perturbations/Perturbation.hpp"
59   #include "parallel/ForceDecomposition.hpp"
60  
61   #define PREPAIR_LOOP 0
# Line 81 | Line 82 | namespace OpenMD {
82  
83    protected:
84      bool initialized_;
85 +    bool doParticlePot_;
86 +    bool doElectricField_;
87 +    bool doHeatFlux_;
88  
89      virtual void setupCutoffs();
86 –    virtual void setupSwitching();
90      virtual void preCalculation();        
91      virtual void shortRangeInteractions();
92      virtual void longRangeInteractions();
# 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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