EwaldSummation

java.lang.Object
- etomica.potential.EwaldSummation

All Implemented Interfaces:: IPotential, IPotentialAtomic, PotentialSoft

public class EwaldSummation
extends java.lang.Object
implements PotentialSoft

Sabry

Nested Class Summary

Nested Classes
Modifier and Type Class Description

static class EwaldSummation.MyCharge

class EwaldSummation.P2EwaldReal

Nested Classes
Modifier and Type	Class	Description
`static class`	`EwaldSummation.MyCharge`
`class`	`EwaldSummation.P2EwaldReal`

Field Summary

Fields
Modifier and Type	Field	Description
`protected double`	`alpha`
`protected double`	`alpha2`
`protected double`	`alpha3`
`protected AtomLeafAgentManager<EwaldSummation.MyCharge>`	`atomAgentManager`
`protected double[]`	`basis`
`protected Box`	`box`
`protected double[]`	`boxSize`
`protected double[]`	`coskrj`
`protected boolean`	`doRealSum`
`protected Vector`	`drTmp`
`protected Vector[]`	`gradient`
`protected Tensor`	`identity`
`protected double`	`kCut`
`protected Vector`	`kVector`
`protected Vector`	`Lxyz`
`protected IMoleculeList`	`moleculeList`
`protected int[]`	`nKs`
`protected int[]`	`nRealShells`
`protected Vector`	`rAB`
`protected double`	`rCutRealES`
`protected double`	`rCutSquared`
`protected Tensor`	`secondDerivative`
`protected double[]`	`sinkrj`
`protected Space`	`space`
`protected double`	`sqrtPI`
`protected Tensor`	`tempTensorkk`
`protected double`	`volume`

Constructor Summary

Constructors
Constructor	Description
`EwaldSummation(Box box, AtomLeafAgentManager<EwaldSummation.MyCharge> atomAgentManager, Space _space, double kCut, double rCutRealES)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`static void`	`computeScaledSysParams(double sigma_Er_sim, double alpha0, double volume, double Q2)`
`double`	`energy(IAtomList atoms)`	Returns the interaction energy between the given atoms.
`double`	`getRange()`	Returns the range over which the potential applies.
`double`	`getRCut()`	Returns real-space cutoff
`Vector[]`	`gradient(IAtomList atoms)`	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
`Vector[]`	`gradient(IAtomList atoms, Tensor pressureTensor)`	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
`EwaldSummation.P2EwaldReal`	`makeP2EwaldReal()`
`int`	`nBody()`	The number of atoms on which the potential depends.
`Tensor`	`secondDerivative(IAtom atom0, IAtom atom1)`
`void`	`setAlpha(double alpha)`
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
`void`	`setRCut(double newRCutRealES)`	Sets a new value of rCutRealES This will not alter values of alpha or nRealShells!
`double`	`uBondCorr()`
`double`	`uFourier()`
`double`	`uReal()`
`double`	`uSelf()`
`double`	`virial(IAtomList atoms)`

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

Field Detail

space
```
protected final Space space
```

atomAgentManager

protected final AtomLeafAgentManager<EwaldSummation.MyCharge> atomAgentManager

box
```
protected final Box box
```

alpha
```
protected double alpha
```

alpha2
```
protected double alpha2
```

alpha3
```
protected double alpha3
```

boxSize
```
protected final double[] boxSize
```

basis
```
protected final double[] basis
```

volume
```
protected final double volume
```

nKs
```
protected final int[] nKs
```

nRealShells
```
protected final int[] nRealShells
```

moleculeList

protected final IMoleculeList moleculeList

gradient
```
protected Vector[] gradient
```

sinkrj
```
protected double[] sinkrj
```

coskrj
```
protected double[] coskrj
```

secondDerivative

protected final Tensor secondDerivative

tempTensorkk
```
protected final Tensor tempTensorkk
```

rAB
```
protected final Vector rAB
```

Lxyz
```
protected final Vector Lxyz
```

drTmp
```
protected final Vector drTmp
```

identity
```
protected final Tensor identity
```

kVector
```
protected final Vector kVector
```

rCutRealES
```
protected double rCutRealES
```

rCutSquared
```
protected double rCutSquared
```

kCut
```
protected double kCut
```

sqrtPI
```
protected final double sqrtPI
```

doRealSum
```
protected boolean doRealSum
```

Constructor Detail

EwaldSummation

public EwaldSummation(Box box,
                      AtomLeafAgentManager<EwaldSummation.MyCharge> atomAgentManager,
                      Space _space,
                      double kCut,
                      double rCutRealES)

Method Detail
- setRCut
```
public void setRCut(double newRCutRealES)
```
  Sets a new value of rCutRealES This will not alter values of alpha or nRealShells!
- getRCut
```
public double getRCut()
```
  Returns real-space cutoff
- uReal
```
public double uReal()
```
- uFourier
```
public double uFourier()
```
- uSelf
```
public double uSelf()
```
- uBondCorr
```
public double uBondCorr()
```
- setAlpha
```
public void setAlpha(double alpha)
```
- 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
- energy
```
public double energy(IAtomList atoms)
```
  Description copied from interface: IPotentialAtomic
  
  Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.
  
  Specified by:
  
  energy in interface IPotentialAtomic
- virial
```
public double virial(IAtomList atoms)
```
  Specified by:
  
  virial in interface PotentialSoft
- gradient
```
public Vector[] gradient(IAtomList atoms)
```
  Description copied from interface: PotentialSoft
  
  Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.
  
  Specified by:
  
  gradient in interface PotentialSoft
  
  Returns:
- secondDerivative
```
public Tensor secondDerivative(IAtom atom0,
                               IAtom atom1)
```
- gradient
```
public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)
```
  Description copied from interface: PotentialSoft
  
  Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.
  
  Specified by:
  
  gradient in interface PotentialSoft
- makeP2EwaldReal
```
public EwaldSummation.P2EwaldReal makeP2EwaldReal()
```
- computeScaledSysParams
```
public static void computeScaledSysParams(double sigma_Er_sim,
                                          double alpha0,
                                          double volume,
                                          double Q2)
```

Class EwaldSummation

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

space

atomAgentManager

box

alpha

alpha2

alpha3

boxSize

basis

volume

nKs

nRealShells

moleculeList

gradient

sinkrj

coskrj

secondDerivative

tempTensorkk

rAB

Lxyz

drTmp

identity

kVector

rCutRealES

rCutSquared

kCut

sqrtPI

doRealSum

Constructor Detail

EwaldSummation

Method Detail

setRCut

getRCut

uReal

uFourier

uSelf

uBondCorr

setAlpha

getRange

nBody

setBox

energy

virial

gradient

secondDerivative

gradient

makeP2EwaldReal

computeScaledSysParams