EwaldSumMolecules

java.lang.Object
- etomica.potential.EwaldSumMolecules

All Implemented Interfaces:

IPotential, IPotentialMolecular
```
public class EwaldSumMolecules
extends java.lang.Object
implements IPotentialMolecular
```
basic Ewald Sum U(coulomb) = U(real-space) + U(fourier-space) + U(self-correction) Frenkel&Smit, p292-300.especially equation(12.1.25) also Allen, computer simulation of liquids Ch5

Nested Class Summary

Nested Classes
Modifier and Type Class Description

static class EwaldSumMolecules.MyCharge

Nested Classes
Modifier and Type	Class	Description
`static class`	`EwaldSumMolecules.MyCharge`

Field Summary

Fields
Modifier and Type	Field	Description
`double`	`alpha`
`AtomLeafAgentManager`	`atomAgentManager`
`Box`	`box`
`double`	`boxSize`
`int`	`coefficient_fourier`
`double`	`exp_s`
`IMoleculeList`	`moleculeList`
`int`	`numMolecules`
`double`	`precision_s`
`double`	`q_err`
`double`	`rCut`
`Space`	`space`
`double`	`temperature`
`double`	`volume`

Constructor Summary

Constructors
Constructor	Description
`EwaldSumMolecules(Box box, AtomLeafAgentManager atomAgentManager, double precision_s, double temperature, Space _space)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`energy(IMoleculeList atoms)`	Returns the interaction energy between the given atoms.
`double`	`getRange()`	Returns the range over which the potential applies.
`int`	`nBody()`	The number of atoms on which the potential depends.
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
`double`	`sum()`
`double`	`uFourier()`
`double`	`uReal()`
`double`	`uSelf()`

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - space
```
public final Space space
```
  - atomAgentManager
```
public final AtomLeafAgentManager atomAgentManager
```
  - box
```
public final Box box
```
  - temperature
```
public final double temperature
```
  - alpha
```
public final double alpha
```
  - boxSize
```
public final double boxSize
```
  - volume
```
public final double volume
```
  - rCut
```
public final double rCut
```
  - precision_s
```
public final double precision_s
```
  - exp_s
```
public final double exp_s
```
  - coefficient_fourier
```
public final int coefficient_fourier
```
    See Also:
    
    Constant Field Values
  - moleculeList
```
public final IMoleculeList moleculeList
```
  - numMolecules
```
public final int numMolecules
```
  - q_err
```
public final double q_err
```
- Constructor Detail
  - EwaldSumMolecules
```
public EwaldSumMolecules(Box box,
                         AtomLeafAgentManager atomAgentManager,
                         double precision_s,
                         double temperature,
                         Space _space)
```
- Method Detail
  - uReal
```
public double uReal()
```
  - uFourier
```
public double uFourier()
```
  - uSelf
```
public double uSelf()
```
  - sum
```
public double sum()
```
  - energy
```
public double energy(IMoleculeList atoms)
```
    Description copied from interface: IPotentialMolecular
    
    Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more molecules in the IMoleculesList.
    
    Specified by:
    
    energy in interface IPotentialMolecular
  - getRange
```
public double getRange()
```
    Description copied from interface: IPotential
    
    Returns the range over which the potential applies. IAtoms with a greater separation do not interact.
    
    Specified by:
    
    getRange in interface IPotential
  - nBody
```
public int nBody()
```
    Description copied from interface: IPotential
    
    The number of atoms on which the potential depends.
    
    Specified by:
    
    nBody in interface IPotential
  - setBox
```
public void setBox(Box box)
```
    Description copied from interface: IPotential
    
    Informs the potential of the box on which it acts so that it can properly consider the boundaries.
    
    Specified by:
    
    setBox in interface IPotential

Class EwaldSumMolecules

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

space

atomAgentManager

box

temperature

alpha

boxSize

volume

rCut

precision_s

exp_s

coefficient_fourier

moleculeList

numMolecules

q_err

Constructor Detail

EwaldSumMolecules

Method Detail

uReal

uFourier

uSelf

sum

energy

getRange

nBody

setBox