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 |