| 169 |
|
return nGlobalInversions_; |
| 170 |
|
} |
| 171 |
|
|
| 172 |
< |
int getNGlobalConstraints(); |
| 172 |
> |
unsigned int getNGlobalConstraints() { |
| 173 |
> |
if (!hasNGlobalConstraints_) calcNConstraints(); |
| 174 |
> |
return nGlobalConstraints_; |
| 175 |
> |
} |
| 176 |
|
/** |
| 177 |
|
* Returns the number of local molecules. |
| 178 |
|
* @return the number of local molecules |
| 512 |
|
void calcNdf(); |
| 513 |
|
void calcNdfRaw(); |
| 514 |
|
void calcNdfTrans(); |
| 515 |
+ |
void calcNConstraints(); |
| 516 |
|
|
| 517 |
|
/** |
| 518 |
|
* Adds molecule stamp and the total number of the molecule with |
| 547 |
|
int nGlobalBends_; /**< number of bends in the system */ |
| 548 |
|
int nGlobalTorsions_; /**< number of torsions in the system */ |
| 549 |
|
int nGlobalInversions_; /**< number of inversions in the system */ |
| 550 |
< |
|
| 550 |
> |
int nGlobalConstraints_; /**< number of constraints in the system */ |
| 551 |
> |
bool hasNGlobalConstraints_; |
| 552 |
> |
|
| 553 |
|
/// Degress of freedom |
| 554 |
|
int ndf_; /**< number of degress of freedom (excludes constraints) (LOCAL) */ |
| 555 |
|
int ndfLocal_; /**< number of degrees of freedom (LOCAL, excludes constraints) */ |
