| 305 |
|
return i != molecules_.end() ? i->second : NULL; |
| 306 |
|
} |
| 307 |
|
|
| 308 |
< |
double getRcut() { |
| 308 |
> |
RealType getRcut() { |
| 309 |
|
return rcut_; |
| 310 |
|
} |
| 311 |
|
|
| 312 |
< |
double getRsw() { |
| 312 |
> |
RealType getRsw() { |
| 313 |
|
return rsw_; |
| 314 |
|
} |
| 315 |
|
|
| 316 |
< |
double getList() { |
| 316 |
> |
RealType getList() { |
| 317 |
|
return rlist_; |
| 318 |
|
} |
| 319 |
|
|
| 429 |
|
|
| 430 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
| 431 |
|
|
| 432 |
< |
void getCutoff(double& rcut, double& rsw); |
| 432 |
> |
void getCutoff(RealType& rcut, RealType& rsw); |
| 433 |
|
|
| 434 |
|
private: |
| 435 |
|
|
| 528 |
|
std::string statFileName_; |
| 529 |
|
std::string restFileName_; |
| 530 |
|
|
| 531 |
< |
double rcut_; /**< cutoff radius*/ |
| 532 |
< |
double rsw_; /**< radius of switching function*/ |
| 533 |
< |
double rlist_; /**< neighbor list radius */ |
| 531 |
> |
RealType rcut_; /**< cutoff radius*/ |
| 532 |
> |
RealType rsw_; /**< radius of switching function*/ |
| 533 |
> |
RealType rlist_; /**< neighbor list radius */ |
| 534 |
|
|
| 535 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 536 |
|
|
