ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/nonbonded/SC.hpp
(Generate patch)

Comparing branches/development/src/nonbonded/SC.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1868 by gezelter, Tue Apr 30 15:56:54 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 44 | Line 44
44   #define NONBONDED_SC_HPP
45  
46   #include "nonbonded/NonBondedInteraction.hpp"
47 < #include "UseTheForce/ForceField.hpp"
47 > #include "brains/ForceField.hpp"
48   #include "math/CubicSpline.hpp"
49 + #include "types/SuttonChenAdapter.hpp"
50  
51   namespace OpenMD {
52  
# Line 74 | Line 75 | namespace OpenMD {
75      
76    public:    
77      SC();
78 +    ~SC();
79      void setForceField(ForceField *ff) {forceField_ = ff;};
80      void addType(AtomType* atomType);
81      void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha);
# Line 85 | Line 87 | namespace OpenMD {
87    
88    private:
89      void initialize();
88 –    SCParam getSCParam(AtomType* atomType);
89 –    RealType getC(AtomType* atomType);
90 –    RealType getM(AtomType* atomType);
91 –    RealType getN(AtomType* atomType);
92 –    RealType getAlpha(AtomType* atomType);
93 –    RealType getEpsilon(AtomType* atomType);
90      RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
91      RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
92      RealType getM(AtomType* atomType1, AtomType* atomType2);

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines