376 |
|
* exists, return NULL |
377 |
|
*/ |
378 |
|
GenericData* getPropertyByName(const std::string& propName); |
379 |
+ |
|
380 |
+ |
/** |
381 |
+ |
* add all exclude pairs of a molecule into exclude list. |
382 |
+ |
*/ |
383 |
+ |
void addExcludePairs(Molecule* mol); |
384 |
+ |
|
385 |
+ |
/** |
386 |
+ |
* remove all exclude pairs which belong to a molecule from exclude list |
387 |
+ |
*/ |
388 |
+ |
|
389 |
+ |
void removeExcludePairs(Molecule* mol); |
390 |
|
|
391 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
392 |
|
|
413 |
|
void calcNdfRaw(); |
414 |
|
void calcNdfTrans(); |
415 |
|
|
405 |
– |
void addExcludePairs(Molecule* mol); |
406 |
– |
void removeExcludePairs(Molecule* mol); |
407 |
– |
|
416 |
|
/** |
417 |
|
* Adds molecule stamp and the total number of the molecule with same molecule stamp in the whole |
418 |
|
* system. |