etomica.paracetamol

Class MCParacetamolMonoclinicDLMULTI

java.lang.Object

etomica.simulation.Simulation

etomica.paracetamol.MCParacetamolMonoclinicDLMULTI

All Implemented Interfaces:

ISimulation

public class MCParacetamolMonoclinicDLMULTI
extends Simulation

Three-dimensional soft-sphere MC simulation for paracetamol molecule using the potential model from DL_MULTI package with inclusion of multipole ewald-summation To get the lowest minimum configuration with MCMoveHarmonicStep Monoclinic Crystal The constructor takes in: 1. Space 2. Number of molecules 3. Temperature 4. Type of simulation Selection of type of simulation: 0. MC Simulation (MCMoveMolecule & MCMoveRotateMolecule3D) 1. Equilibration (MCMoveHarmonicStep) 2. SimCalcS (MCMoveRotateMolecule3D & MCMoveMoleculeCoupledDLPOLY) 3. LatticeHarmonic (P2DLPOLY potential)

Field Summary

Fields

Modifier and Type	Field and Description
ActivityIntegrate	actionIntegrate
BoundaryDeformableLattice	bdry
IBox	box
Controller	controller
CoordinateDefinitionParacetamol	coordDef
static int	EQUILIBRATION
IntegratorMC	integrator
BravaisLatticeCrystal	lattice
static int	LATTICEHARMONIC
MCMoveHarmonicStep	mcMoveHarmonicStep
MCMoveMolecule	mcMoveMolecule
MCMoveMoleculeCoupledDLPOLY	mcMoveMoleculeCoupledDLPOLY
MCMoveRotateMolecule3D	mcMoveRotateMolecule
static int	MCSIMULATION
IPotentialMaster	potentialMaster
PrimitiveMonoclinic	primitive
static int	SIMCALCS
int	simType
SpeciesParacetamol	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor and Description
MCParacetamolMonoclinicDLMULTI(Space _space, int numMolecules, double temperature, int simType, int[] cellDim)

Method Summary

Modifier and Type	Method and Description
static void	main(java.lang.String[] args)

Methods inherited from class etomica.simulation.Simulation

addBox, addSpecies, atomTypeAddedNotify, atomTypeRemovedNotify, getBox, getBoxCount, getController, getEventManager, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, makeUniqueElementSymbol, removeBox, removeSpecies, setRandom

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

box

public IBox box

integrator

public IntegratorMC integrator

mcMoveMolecule

public MCMoveMolecule mcMoveMolecule

mcMoveRotateMolecule

public MCMoveRotateMolecule3D mcMoveRotateMolecule

mcMoveHarmonicStep

public MCMoveHarmonicStep mcMoveHarmonicStep

mcMoveMoleculeCoupledDLPOLY

public MCMoveMoleculeCoupledDLPOLY mcMoveMoleculeCoupledDLPOLY

species

public SpeciesParacetamol species

controller

public Controller controller

potentialMaster

public IPotentialMaster potentialMaster

lattice

public BravaisLatticeCrystal lattice

bdry

public BoundaryDeformableLattice bdry

primitive

public PrimitiveMonoclinic primitive

coordDef

public CoordinateDefinitionParacetamol coordDef

actionIntegrate

public ActivityIntegrate actionIntegrate

simType

public int simType

MCSIMULATION

public static final int MCSIMULATION

See Also:

Constant Field Values

EQUILIBRATION

public static final int EQUILIBRATION

See Also:

Constant Field Values

SIMCALCS

public static final int SIMCALCS

See Also:

Constant Field Values

LATTICEHARMONIC

public static final int LATTICEHARMONIC

See Also:

Constant Field Values

Constructor Detail

MCParacetamolMonoclinicDLMULTI

public MCParacetamolMonoclinicDLMULTI(Space _space,
                                      int numMolecules,
                                      double temperature,
                                      int simType,
                                      int[] cellDim)

Method Detail

main

public static void main(java.lang.String[] args)