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 |
|
} |
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 |