| 298 |
|
|
| 299 |
|
return i != molecules_.end() ? i->second : NULL; |
| 300 |
|
} |
| 301 |
– |
|
| 302 |
– |
/** Calculate the maximum cutoff radius based on the atom types */ |
| 303 |
– |
double calcMaxCutoffRadius(); |
| 301 |
|
|
| 302 |
|
double getRcut() { |
| 303 |
|
return rcut_; |
| 305 |
|
|
| 306 |
|
double getRsw() { |
| 307 |
|
return rsw_; |
| 308 |
+ |
} |
| 309 |
+ |
|
| 310 |
+ |
double getList() { |
| 311 |
+ |
return rlist_; |
| 312 |
|
} |
| 313 |
|
|
| 314 |
|
std::string getFinalConfigFileName() { |
| 523 |
|
|
| 524 |
|
double rcut_; /**< cutoff radius*/ |
| 525 |
|
double rsw_; /**< radius of switching function*/ |
| 526 |
+ |
double rlist_; /**< neighbor list radius */ |
| 527 |
|
|
| 528 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 529 |
|
|
