| 95 |
|
* @param simParams |
| 96 |
|
* @note |
| 97 |
|
*/ |
| 98 |
< |
SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams); |
| 98 |
> |
SimInfo(ForceField* ff, Globals* simParams); |
| 99 |
|
virtual ~SimInfo(); |
| 100 |
|
|
| 101 |
|
/** |
| 450 |
|
void calcNdfRaw(); |
| 451 |
|
void calcNdfTrans(); |
| 452 |
|
|
| 453 |
+ |
ForceField* forceField_; |
| 454 |
+ |
Globals* simParams_; |
| 455 |
+ |
|
| 456 |
+ |
std::map<int, Molecule*> molecules_; /**< Molecule array */ |
| 457 |
+ |
|
| 458 |
|
/** |
| 459 |
|
* Adds molecule stamp and the total number of the molecule with same molecule stamp in the whole |
| 460 |
|
* system. |
| 461 |
|
*/ |
| 462 |
|
void addMoleculeStamp(MoleculeStamp* molStamp, int nmol); |
| 458 |
– |
|
| 459 |
– |
MakeStamps* stamps_; |
| 460 |
– |
ForceField* forceField_; |
| 461 |
– |
Globals* simParams_; |
| 462 |
– |
|
| 463 |
– |
std::map<int, Molecule*> molecules_; /**< Molecule array */ |
| 463 |
|
|
| 464 |
|
//degress of freedom |
| 465 |
|
int ndf_; /**< number of degress of freedom (excludes constraints), ndf_ is local */ |
