public class NormalModesMolecular extends java.lang.Object implements NormalModes
Modifier and Type | Field and Description |
---|---|
protected LatticeSumMolecularCrystal.AtomicTensorAtomicPair |
atomicTensorAtomicPair |
protected int |
basisDim |
protected IBox |
box |
protected int[] |
nC |
protected IPotentialMaster |
potentialMaster |
protected Primitive |
primitive |
protected ISpace |
space |
protected SpeciesWater4P |
species |
protected LatticeSumMolecularCrystal |
summer |
protected boolean |
waveVectorMethod |
Constructor and Description |
---|
NormalModesMolecular(SpeciesWater4P species,
boolean waveVectorMethod,
IPotentialMaster potentialMaster,
IBox box,
int[] nUniyCellsInSupBox,
Primitive primitive,
int basisDim,
LatticeSumMolecularCrystal.AtomicTensorAtomicPair atomicTensorAtomicPair,
ISpace space) |
Modifier and Type | Method and Description |
---|---|
void |
calculateModes() |
double[][][] |
getEigenvectors()
First index corresponds to the wave vector; second index gives the eigenvector, and
third index gives the elements of the vector.
|
java.lang.String |
getFileName() |
double[][] |
getOmegaSquared()
Returns an array giving the frequencies (squared) corresponding to the normal-mode
motions.
|
WaveVectorFactory |
getWaveVectorFactory()
Returns a factory that provides the wave vectors and coefficients for
the periodic system.
|
void |
setFileName(java.lang.String filename) |
void |
setHarmonicFudge(double newHarmonicFudge)
Set the fudge factor applied to frequencies.
|
void |
setTemperature(double newTemperature)
Set the temperature used for calculating omega-squared.
|
protected final ISpace space
protected IBox box
protected int basisDim
protected final LatticeSumMolecularCrystal.AtomicTensorAtomicPair atomicTensorAtomicPair
protected final Primitive primitive
protected LatticeSumMolecularCrystal summer
protected IPotentialMaster potentialMaster
protected final boolean waveVectorMethod
protected SpeciesWater4P species
protected int[] nC
public NormalModesMolecular(SpeciesWater4P species, boolean waveVectorMethod, IPotentialMaster potentialMaster, IBox box, int[] nUniyCellsInSupBox, Primitive primitive, int basisDim, LatticeSumMolecularCrystal.AtomicTensorAtomicPair atomicTensorAtomicPair, ISpace space)
public void calculateModes()
public void setHarmonicFudge(double newHarmonicFudge)
NormalModes
setHarmonicFudge
in interface NormalModes
public void setTemperature(double newTemperature)
NormalModes
setTemperature
in interface NormalModes
public java.lang.String getFileName()
public void setFileName(java.lang.String filename)
public WaveVectorFactory getWaveVectorFactory()
NormalModes
getWaveVectorFactory
in interface NormalModes
public double[][] getOmegaSquared()
NormalModes
getOmegaSquared
in interface NormalModes
public double[][][] getEigenvectors()
NormalModes
getEigenvectors
in interface NormalModes