299 |
|
return i != molecules_.end() ? i->second : NULL; |
300 |
|
} |
301 |
|
|
302 |
– |
/** Calculate the maximum cutoff radius based on the atom types */ |
303 |
– |
double calcMaxCutoffRadius(); |
304 |
– |
|
302 |
|
double getRcut() { |
303 |
|
return rcut_; |
304 |
|
} |
306 |
|
double getRsw() { |
307 |
|
return rsw_; |
308 |
|
} |
309 |
+ |
|
310 |
+ |
double getList() { |
311 |
+ |
return rlist_; |
312 |
+ |
} |
313 |
|
|
314 |
|
std::string getFinalConfigFileName() { |
315 |
|
return finalConfigFileName_; |
442 |
|
/** Figure out which coulombic correction method to use and pass to fortran */ |
443 |
|
void setupElectrostaticSummationMethod( int isError ); |
444 |
|
|
445 |
+ |
/** Figure out which polynomial type to use for the switching function */ |
446 |
+ |
void setupSwitchingFunction(); |
447 |
+ |
|
448 |
|
/** Calculates the number of degress of freedom in the whole system */ |
449 |
|
void calcNdf(); |
450 |
|
void calcNdfRaw(); |
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 |
|
|