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SCAAS Class Reference
[Components]

#import <SCAAS.h>

Inheritance diagram for SCAAS:

AdBoundaryImplementor AdObject < AdAbstractFactory > < AdCreation > < AdEnvironmentObservation >

List of all members.


Detailed Description

BoundaryImplementor for Surface Constrained All-Atom Solvent
Todo:
Instead of setSystem should use setSolute and setSolvent (or setSolutes)

Definition at line 45 of file SCAAS.h.


Public Member Functions

(void) - _applyPolarisationConstraint [implementation]
(void) - _applyRadialConstraint [implementation]
(double) - _calculatePolarisationAngleOf:withCenterOfMass:dipoleVector: [implementation]
(void) - _cleanUpSystem [implementation]
(void) - _initialisationForSystem [implementation]
(void) - _initialiseDependants [implementation]
(void) - _initRandomForceGenerator [implementation]
(void) - _putCOMOfMolecule:in: [implementation]
(void) - _setupSCAAS [implementation]
(void) - applyBoundaryConditions [implementation]
(void) - dealloc [implementation]
(void) - deregisterWithEnvironment [implementation]
(void) - encodeWithCoder: [implementation]
(id) - init [implementation]
(id) - initWithCoder: [implementation]
(id) - initWithEnvironment: [implementation]
(id) - initWithEnvironment:observe: [implementation]
(BOOL) - observesEnvironment [implementation]
(void) - registerWithEnvironment [implementation]
(void) - setEnvironment: [implementation]
(void) - setObservesEnvironment: [implementation]
(void) - setSystem: [implementation]
(void) - synchroniseWithEnvironment [implementation]
(void) - updateDependantsOfKey: [implementation]
(void) - updateForKey:value:object: [implementation]

Static Public Member Functions

(id) + objectForEnvironment: [implementation]
(id) + objectForEnvironment:observes: [implementation]

Protected Attributes

AdMatrixaccelerationsMatrix
double alpha
int atoms_per_molecule
double beta
Vector3DcavityCentre
int(* comparison_pt )(const void *, const void *)
AdMatrixcoordinatesMatrix
Vector3Ddipoles
double inner_sphere
int inside_count
bool isChargedSolute
double KBT
id memoryManager
int no_solute_atoms
int no_solvent_atoms
int no_solvent_molecules
int no_surface_molecules
double occlusion_factor
double * polarisation_angles
Sortpolarisation_sorter
Vector3Dradial_distance
Sortradial_sorter
double sigma
double solute_charge
id soluteSystem
double solvent_density
double solvent_mass
IntMatrixsolventIndexMatrix
id solventSystem
double surface_region
id system
double targetTemperature
gsl_rng * twister
double variance
AdMatrixvelocitiesMatrix

The documentation for this class was generated from the following files:

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