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Comparing branches/development/src/nonbonded/InteractionManager.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   #ifndef NONBONDED_INTERACTIONMANAGER_HPP
# Line 52 | Line 53
53   #include "nonbonded/Morse.hpp"
54   #include "nonbonded/Electrostatic.hpp"
55   #include "nonbonded/MAW.hpp"
56 + #include "nonbonded/RepulsivePower.hpp"
57   #include "nonbonded/SwitchingFunction.hpp"
58  
59   using namespace std;
# Line 59 | Line 61 | namespace OpenMD {
61   namespace OpenMD {
62  
63    /**
64 <   * @class InteractionManager InteractionManager is responsible for
64 >   * @class InteractionManager
65 >   * InteractionManager is responsible for
66     * keeping track of the non-bonded interactions (C++)
67     */
68    class InteractionManager {
# Line 77 | Line 80 | namespace OpenMD {
80      void doPair(InteractionData idat);    
81      void doSkipCorrection(InteractionData idat);
82      void doSelfCorrection(SelfData sdat);
83 +    void setCutoffRadius(RealType rCut);
84      RealType getSuggestedCutoffRadius(int *atid1);  
85      RealType getSuggestedCutoffRadius(AtomType *atype);
86      
87    private:
88 <    bool initialized_;
88 >    bool initialized_;
89  
90      void setupElectrostatics();
91  
# Line 93 | Line 97 | namespace OpenMD {
97      SC* sc_;
98      Morse* morse_;
99      Electrostatic* electrostatic_;
100 +    RepulsivePower* repulsivePower_;
101      MAW* maw_;
102      
103      map<int, AtomType*> typeMap_;

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