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root/group/trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp
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Comparing trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2226 by kdaily, Tue May 17 02:09:25 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 71 | Line 71 | class DirectionalAtomType : public AtomType {
71              electroBodyFrame_ =electroBodyFrame;
72          }
73  
74 <        void    setDipole() { atp.is_Dipole = 1; }
75 <
74 >        void setDipole() { atp.is_Dipole = 1; }
75 >        void setSplitDipole() { atp.is_SplitDipole = 1; atp.is_Dipole=1;}
76          void setQuadrupole() { atp.is_Quadrupole = 1; }
77 +        void setGayBerne() { atp.is_GayBerne = 1; }
78 +        void setSticky() { atp.is_Sticky = 1; }
79 +        void setShape() { atp.is_Shape = 1;}
80  
78 –        void    setGayBerne() { atp.is_GayBerne = 1; }
79 –
80 –        void    setSticky() { atp.is_Sticky = 1; }
81 –
82 –        void    setShape() { atp.is_Shape = 1;}
83 –
81          virtual void complete();
82  
83      private:
# Line 100 | Line 97 | typedef SimpleTypeData<StickyParam> StickyParamGeneric
97   double rup;
98   };
99  
100 + struct GayBerneParam{
101 + double GB_sigma;
102 + double GB_eps;
103 + double GB_mu;
104 + double GB_nu;
105 + double GB_eps_ratio;
106 + double GB_12b_ratio;
107 + };
108 +
109   typedef SimpleTypeData<StickyParam> StickyParamGenericData;
110  
111 + typedef SimpleTypeData<GayBerneParam> GayBerneParamGenericData;
112 +
113   typedef SimpleTypeData<Vector3d> Vector3dGenericData;
114    
115   }

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