| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 390 |
|
/** |
| 391 |
|
* Sets GlobalGroupMembership |
| 392 |
|
*/ |
| 393 |
< |
void setGlobalGroupMembership(const vector<int>& globalGroupMembership) { |
| 394 |
< |
assert(globalGroupMembership.size() == static_cast<size_t>(nGlobalAtoms_)); |
| 395 |
< |
globalGroupMembership_ = globalGroupMembership; |
| 393 |
> |
void setGlobalGroupMembership(const vector<int>& ggm) { |
| 394 |
> |
assert(ggm.size() == static_cast<size_t>(nGlobalAtoms_)); |
| 395 |
> |
globalGroupMembership_ = ggm; |
| 396 |
|
} |
| 397 |
|
|
| 398 |
|
/** |
| 399 |
|
* Sets GlobalMolMembership |
| 400 |
|
*/ |
| 401 |
< |
void setGlobalMolMembership(const vector<int>& globalMolMembership) { |
| 402 |
< |
assert(globalMolMembership.size() == static_cast<size_t>(nGlobalAtoms_)); |
| 403 |
< |
globalMolMembership_ = globalMolMembership; |
| 401 |
> |
void setGlobalMolMembership(const vector<int>& gmm) { |
| 402 |
> |
assert(gmm.size() == (static_cast<size_t>(nGlobalAtoms_ + |
| 403 |
> |
nGlobalRigidBodies_))); |
| 404 |
> |
globalMolMembership_ = gmm; |
| 405 |
|
} |
| 406 |
|
|
| 407 |
|
|
| 468 |
|
|
| 469 |
|
/** Returns the set of atom types present in this simulation */ |
| 470 |
|
set<AtomType*> getSimulatedAtomTypes(); |
| 471 |
+ |
|
| 472 |
+ |
/** Returns the global count of atoms of a particular type */ |
| 473 |
+ |
int getGlobalCountOfType(AtomType* atype); |
| 474 |
|
|
| 475 |
|
friend ostream& operator <<(ostream& o, SimInfo& info); |
| 476 |
|
|
