| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 60 |
|
#include "math/Vector3.hpp" |
| 61 |
|
#include "math/SquareMatrix3.hpp" |
| 62 |
|
#include "types/MoleculeStamp.hpp" |
| 63 |
< |
#include "UseTheForce/ForceField.hpp" |
| 63 |
> |
#include "brains/ForceField.hpp" |
| 64 |
|
#include "utils/PropertyMap.hpp" |
| 65 |
|
#include "utils/LocalIndexManager.hpp" |
| 66 |
|
#include "nonbonded/SwitchingFunction.hpp" |
| 223 |
|
*/ |
| 224 |
|
Molecule* nextMolecule(MoleculeIterator& i); |
| 225 |
|
|
| 226 |
+ |
/** Returns the total number of fluctuating charges that are present */ |
| 227 |
+ |
int getNFluctuatingCharges() { |
| 228 |
+ |
return nGlobalFluctuatingCharges_; |
| 229 |
+ |
} |
| 230 |
+ |
|
| 231 |
|
/** Returns the number of degrees of freedom */ |
| 232 |
|
int getNdf() { |
| 233 |
|
return ndf_ - getFdf(); |
| 234 |
+ |
} |
| 235 |
+ |
|
| 236 |
+ |
/** Returns the number of degrees of freedom (LOCAL) */ |
| 237 |
+ |
int getNdfLocal() { |
| 238 |
+ |
return ndfLocal_; |
| 239 |
|
} |
| 240 |
|
|
| 241 |
|
/** Returns the number of raw degrees of freedom */ |
| 527 |
|
int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
| 528 |
|
int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
| 529 |
|
int nConstraints_; /**< number of constraints in local processors */ |
| 530 |
+ |
int nFluctuatingCharges_; /**< number of fluctuating charges in local processor */ |
| 531 |
|
|
| 532 |
|
/// Counts of global objects |
| 533 |
|
int nGlobalMols_; /**< number of molecules in the system (GLOBAL) */ |
| 535 |
|
int nGlobalCutoffGroups_; /**< number of cutoff groups in this system (GLOBAL) */ |
| 536 |
|
int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */ |
| 537 |
|
int nGlobalRigidBodies_; /**< number of rigid bodies in this system (GLOBAL) */ |
| 538 |
+ |
int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */ |
| 539 |
+ |
|
| 540 |
|
|
| 541 |
|
/// Degress of freedom |
| 542 |
|
int ndf_; /**< number of degress of freedom (excludes constraints) (LOCAL) */ |
| 543 |
+ |
int ndfLocal_; /**< number of degrees of freedom (LOCAL, excludes constraints) */ |
| 544 |
|
int fdf_local; /**< number of frozen degrees of freedom (LOCAL) */ |
| 545 |
|
int fdf_; /**< number of frozen degrees of freedom (GLOBAL) */ |
| 546 |
|
int ndfRaw_; /**< number of degress of freedom (includes constraints), (LOCAL) */ |
| 552 |
|
bool usesDirectionalAtoms_; /**< are there atoms with position AND orientation? */ |
| 553 |
|
bool usesMetallicAtoms_; /**< are there transition metal atoms? */ |
| 554 |
|
bool usesElectrostaticAtoms_; /**< are there electrostatic atoms? */ |
| 555 |
+ |
bool usesFluctuatingCharges_; /**< are there fluctuating charges? */ |
| 556 |
|
bool usesAtomicVirial_; /**< are we computing atomic virials? */ |
| 557 |
|
bool requiresPrepair_; /**< does this simulation require a pre-pair loop? */ |
| 558 |
|
bool requiresSkipCorrection_; /**< does this simulation require a skip-correction? */ |
| 561 |
|
public: |
| 562 |
|
bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; } |
| 563 |
|
bool usesDirectionalAtoms() { return usesDirectionalAtoms_; } |
| 564 |
< |
bool usesMetallicAtoms() { return usesMetallicAtoms_; } |
| 564 |
> |
bool usesFluctuatingCharges() { return usesFluctuatingCharges_; } |
| 565 |
|
bool usesAtomicVirial() { return usesAtomicVirial_; } |
| 566 |
|
bool requiresPrepair() { return requiresPrepair_; } |
| 567 |
|
bool requiresSkipCorrection() { return requiresSkipCorrection_;} |
