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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "types/MoleculeStamp.hpp" |
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< |
#include "UseTheForce/ForceField.hpp" |
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> |
#include "brains/ForceField.hpp" |
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#include "utils/PropertyMap.hpp" |
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#include "utils/LocalIndexManager.hpp" |
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#include "nonbonded/SwitchingFunction.hpp" |
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*/ |
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Molecule* nextMolecule(MoleculeIterator& i); |
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|
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+ |
/** Returns the total number of fluctuating charges that are present */ |
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int getNFluctuatingCharges() { |
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return nGlobalFluctuatingCharges_; |
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+ |
} |
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+ |
|
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/** Returns the number of degrees of freedom */ |
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int getNdf() { |
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return ndf_ - getFdf(); |
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} |
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|
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+ |
/** Returns the number of degrees of freedom (LOCAL) */ |
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+ |
int getNdfLocal() { |
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+ |
return ndfLocal_; |
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+ |
} |
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+ |
|
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/** Returns the number of raw degrees of freedom */ |
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int getNdfRaw() { |
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return ndfRaw_; |
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Globals* getSimParams() { |
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return simParams_; |
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} |
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– |
|
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/** Returns the velocity of center of mass of the whole system.*/ |
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Vector3d getComVel(); |
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|
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/** Returns the center of the mass of the whole system.*/ |
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Vector3d getCom(); |
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/** Returns the center of the mass and Center of Mass velocity of |
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the whole system.*/ |
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void getComAll(Vector3d& com,Vector3d& comVel); |
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|
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– |
/** Returns intertia tensor for the entire system and system |
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Angular Momentum.*/ |
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void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum); |
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|
| 293 |
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/** Returns system angular momentum */ |
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– |
Vector3d getAngularMomentum(); |
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– |
|
| 296 |
– |
/** Returns volume of system as estimated by an ellipsoid defined |
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by the radii of gyration*/ |
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– |
void getGyrationalVolume(RealType &vol); |
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– |
/** Overloaded version of gyrational volume that also returns |
| 300 |
– |
det(I) so dV/dr can be calculated*/ |
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– |
void getGyrationalVolume(RealType &vol, RealType &detI); |
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|
|
| 290 |
|
void update(); |
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/** |
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int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
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|
int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
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|
int nConstraints_; /**< number of constraints in local processors */ |
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+ |
int nFluctuatingCharges_; /**< number of fluctuating charges in local processor */ |
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|
|
| 509 |
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/// Counts of global objects |
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int nGlobalMols_; /**< number of molecules in the system (GLOBAL) */ |
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|
int nGlobalCutoffGroups_; /**< number of cutoff groups in this system (GLOBAL) */ |
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|
int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */ |
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|
int nGlobalRigidBodies_; /**< number of rigid bodies in this system (GLOBAL) */ |
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+ |
int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */ |
| 516 |
+ |
|
| 517 |
|
|
| 518 |
|
/// Degress of freedom |
| 519 |
|
int ndf_; /**< number of degress of freedom (excludes constraints) (LOCAL) */ |
| 520 |
+ |
int ndfLocal_; /**< number of degrees of freedom (LOCAL, excludes constraints) */ |
| 521 |
|
int fdf_local; /**< number of frozen degrees of freedom (LOCAL) */ |
| 522 |
|
int fdf_; /**< number of frozen degrees of freedom (GLOBAL) */ |
| 523 |
|
int ndfRaw_; /**< number of degress of freedom (includes constraints), (LOCAL) */ |
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|
bool usesDirectionalAtoms_; /**< are there atoms with position AND orientation? */ |
| 530 |
|
bool usesMetallicAtoms_; /**< are there transition metal atoms? */ |
| 531 |
|
bool usesElectrostaticAtoms_; /**< are there electrostatic atoms? */ |
| 532 |
+ |
bool usesFluctuatingCharges_; /**< are there fluctuating charges? */ |
| 533 |
|
bool usesAtomicVirial_; /**< are we computing atomic virials? */ |
| 534 |
|
bool requiresPrepair_; /**< does this simulation require a pre-pair loop? */ |
| 535 |
|
bool requiresSkipCorrection_; /**< does this simulation require a skip-correction? */ |
| 538 |
|
public: |
| 539 |
|
bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; } |
| 540 |
|
bool usesDirectionalAtoms() { return usesDirectionalAtoms_; } |
| 541 |
< |
bool usesMetallicAtoms() { return usesMetallicAtoms_; } |
| 541 |
> |
bool usesFluctuatingCharges() { return usesFluctuatingCharges_; } |
| 542 |
|
bool usesAtomicVirial() { return usesAtomicVirial_; } |
| 543 |
|
bool requiresPrepair() { return requiresPrepair_; } |
| 544 |
|
bool requiresSkipCorrection() { return requiresSkipCorrection_;} |
