public class ModulationSet extends Vibration implements JmolModulationSet
Modifier and Type | Field and Description |
---|---|
private float[] |
axesLengths |
private boolean |
enabled |
private javajs.util.M3 |
gammaE |
private javajs.util.Matrix |
gammaIinv |
java.util.Map<java.lang.String,java.lang.Float> |
htUij |
(package private) java.lang.String |
id |
private int |
iop |
private boolean |
isQ |
private boolean |
isSubsystem |
private javajs.util.Lst<Modulation> |
mods |
private ModulationSet |
modTemp |
javajs.util.V3 |
mxyz |
(package private) javajs.util.P3 |
ptTemp |
private javajs.util.P3 |
qtOffset |
private javajs.util.P3 |
r0 |
private javajs.util.Matrix |
rI |
private javajs.util.Matrix |
rsvs |
private float |
scale |
private javajs.util.Matrix |
sigma |
private float |
spinOp |
private java.lang.String |
strop |
private SymmetryInterface |
symmetry |
private javajs.util.Matrix |
tau |
private javajs.util.Matrix |
tFactorInv |
private javajs.util.V3 |
v0 |
Vibration |
vib
vib is a spin vector when the model has modulation; otherwise an
unmodulated vibration.
|
float |
vOcc |
float |
vOcc0 |
Constructor and Description |
---|
ModulationSet() |
Modifier and Type | Method and Description |
---|---|
void |
addTo(javajs.util.T3 a,
float scale) |
void |
addUTens(java.lang.String utens,
float v) |
ModulationSet |
calculate(javajs.util.T3 tuv,
boolean isQ)
Calculate r_I internal d-space coordinate of an atom.
|
(package private) float[] |
getAxesLengths() |
void |
getInfo(java.util.Map<java.lang.String,java.lang.Object> info) |
javajs.util.T3 |
getModPoint(boolean asEnabled) |
private void |
getModTemp() |
java.lang.Object |
getModulation(char type,
javajs.util.T3 tuv) |
float |
getScale() |
java.lang.String |
getState() |
SymmetryInterface |
getSubSystemUnitCell() |
javajs.util.V3 |
getV3() |
Vibration |
getVibration(boolean forceNew) |
boolean |
isEnabled() |
boolean |
isNonzero() |
void |
scaleVibration(float m) |
ModulationSet |
setMod(java.lang.String id,
javajs.util.P3 r00,
javajs.util.P3 r0,
int d,
javajs.util.Lst<Modulation> mods,
javajs.util.M3 gammaE,
javajs.util.Matrix[] factors,
int iop,
SymmetryInterface symmetry,
Vibration v)
A collection of modulations for a specific atom.
|
void |
setModTQ(javajs.util.T3 a,
boolean isOn,
javajs.util.T3 qtOffset,
boolean isQ,
float scale)
Set modulation "t" value, which sets which unit cell in sequence we are
looking at; d=1 only.
|
void |
setMoment() |
void |
setTempPoint(javajs.util.T3 a,
javajs.util.T3 t456,
float vibScale,
float scale) |
private void |
setVib(boolean isReset) |
void |
setXYZ(javajs.util.T3 v) |
public float vOcc
public java.util.Map<java.lang.String,java.lang.Float> htUij
public float vOcc0
java.lang.String id
private javajs.util.Lst<Modulation> mods
private int iop
private javajs.util.P3 r0
public Vibration vib
public javajs.util.V3 mxyz
private SymmetryInterface symmetry
private javajs.util.M3 gammaE
private javajs.util.Matrix gammaIinv
private javajs.util.Matrix sigma
private javajs.util.Matrix tau
private boolean enabled
private float scale
private javajs.util.P3 qtOffset
private boolean isQ
private javajs.util.Matrix rI
private ModulationSet modTemp
private java.lang.String strop
private boolean isSubsystem
private javajs.util.Matrix tFactorInv
private javajs.util.Matrix rsvs
private float spinOp
javajs.util.P3 ptTemp
private javajs.util.V3 v0
private float[] axesLengths
public float getScale()
getScale
in interface JmolModulationSet
public boolean isEnabled()
isEnabled
in interface JmolModulationSet
public ModulationSet setMod(java.lang.String id, javajs.util.P3 r00, javajs.util.P3 r0, int d, javajs.util.Lst<Modulation> mods, javajs.util.M3 gammaE, javajs.util.Matrix[] factors, int iop, SymmetryInterface symmetry, Vibration v)
id
- r00
- originating atom position prior to application of symmetryr0
- unmodulated (average) position after application of symmetryd
- mods
- gammaE
- factors
- including sigma and tFactoriop
- symmetry
- v
- TODOpublic SymmetryInterface getSubSystemUnitCell()
getSubSystemUnitCell
in interface JmolModulationSet
public ModulationSet calculate(javajs.util.T3 tuv, boolean isQ)
tuv
- isQ
- public void addUTens(java.lang.String utens, float v)
public void setModTQ(javajs.util.T3 a, boolean isOn, javajs.util.T3 qtOffset, boolean isQ, float scale)
setModTQ
in interface JmolModulationSet
isOn
- qtOffset
- isQ
- scale
- public void addTo(javajs.util.T3 a, float scale)
addTo
in interface JmolModulationSet
private void setVib(boolean isReset)
public java.lang.String getState()
getState
in interface JmolModulationSet
public javajs.util.T3 getModPoint(boolean asEnabled)
getModPoint
in interface JmolModulationSet
public java.lang.Object getModulation(char type, javajs.util.T3 tuv)
getModulation
in interface JmolModulationSet
public void setTempPoint(javajs.util.T3 a, javajs.util.T3 t456, float vibScale, float scale)
setTempPoint
in class Vibration
private void getModTemp()
public void getInfo(java.util.Map<java.lang.String,java.lang.Object> info)
public Vibration getVibration(boolean forceNew)
getVibration
in interface JmolModulationSet
public javajs.util.V3 getV3()
getV3
in interface JmolModulationSet
public void scaleVibration(float m)
scaleVibration
in interface JmolModulationSet
public void setMoment()
setMoment
in interface JmolModulationSet
float[] getAxesLengths()