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root/group/branches/new_design/OOPSE-3.0/src/types/AtomType.hpp
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Comparing branches/new_design/OOPSE-3.0/src/types/AtomType.hpp (file contents):
Revision 1740 by tim, Mon Nov 15 23:00:32 2004 UTC vs.
Revision 1769 by tim, Tue Nov 23 06:03:47 2004 UTC

# Line 26 | Line 26 | name_space oopse {
26              AtomType();
27  
28              virtual ~AtomType() { } ;
29 +
30 +            virtual void complete();
31 +
32              /**
33               * Finishes off the AtomType by communicating the logical portions of the
34               * structure to the Fortran atype module
35               */
36 <            void complete();
37 <
36 >            void makeFortranAtomType();
37 >            
38              void setMass(double m) {
39                  mass_ = m;
40              }
# Line 165 | Line 168 | name_space oopse {
168              
169      };
170  
171 +    struct LJParam {
172 +        double epsilon;
173 +        double sigma;
174 +    };
175 +    typedef SimpleTypeData<LJParam> LJParamGenericData;
176 +
177 +    struct EAMParam {
178 +        double latticeConstant;        
179 +        int nrho;
180 +        double drho;
181 +        int nr;
182 +        double dr;
183 +        double rcut;
184 +        std::vector<double> rvals;
185 +        std::vector<double> rhovals;
186 +        std::vector<double> Frhovals;    
187 +    };
188 +
189 +    typedef SimpleTypeData<EAMParam> EAMParamGenericData;
190   }
191  
192   #endif

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