| 532 |
|
bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; } |
| 533 |
|
bool usesDirectionalAtoms() { return usesDirectionalAtoms_; } |
| 534 |
|
bool usesMetallicAtoms() { return usesMetallicAtoms_; } |
| 535 |
+ |
bool usesAtomicVirial() { return usesAtomicVirial_; } |
| 536 |
+ |
bool requiresPrepair() { return requiresPrepair_; } |
| 537 |
+ |
bool requiresSkipCorrection() { return requiresSkipCorrection_;} |
| 538 |
+ |
bool requiresSelfCorrection() { return requiresSelfCorrection_;} |
| 539 |
|
|
| 540 |
|
private: |
| 541 |
|
/// Data structures holding primary simulation objects |
| 561 |
|
* the simulation. It should be nGlobalAtoms_ in size. |
| 562 |
|
*/ |
| 563 |
|
vector<int> globalGroupMembership_; |
| 564 |
+ |
public: |
| 565 |
+ |
vector<int> getGlobalGroupMembership() { return globalGroupMembership_; } |
| 566 |
+ |
private: |
| 567 |
|
|
| 568 |
|
/** |
| 569 |
|
* A vector that maps between the global index of an atom and the |
| 571 |
|
* by SimCreator once and only once, since it is never changed |
| 572 |
|
* during the simulation. It shoudl be nGlobalAtoms_ in size. |
| 573 |
|
*/ |
| 574 |
< |
vector<int> globalMolMembership_; |
| 574 |
> |
vector<int> globalMolMembership_; |
| 575 |
> |
|
| 576 |
> |
/** |
| 577 |
> |
* A vector that maps between the local index of an atom and the |
| 578 |
> |
* index of the AtomType. |
| 579 |
> |
*/ |
| 580 |
> |
vector<int> identArray_; |
| 581 |
> |
public: |
| 582 |
> |
vector<int> getIdentArray() { return identArray_; } |
| 583 |
> |
private: |
| 584 |
|
|
| 585 |
|
/// lists to handle atoms needing special treatment in the non-bonded interactions |
| 586 |
|
PairList excludedInteractions_; /**< atoms excluded from interacting with each other */ |
