| 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 |
|
} |
| 173 |
|
double sigma; |
| 174 |
|
}; |
| 175 |
|
typedef SimpleTypeData<LJParam> LJParamGenericData; |
| 176 |
< |
|
| 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 |
