public interface JmolNMRInterface
Modifier and Type | Method and Description |
---|---|
float |
getChemicalShift(Atom atom)
If shift reference has not been set, it defaults to 0 and just
displays the negative of magnetic shielding
|
float |
getDipolarConstantHz(Atom a1,
Atom a2) |
float |
getDipolarCouplingHz(Atom a1,
Atom a2,
javajs.util.V3 vField) |
java.lang.Object |
getInfo(java.lang.String sym) |
float |
getIsoOrAnisoHz(boolean isIso,
Atom a1,
Atom a2,
java.lang.String type,
Tensor t)
If t is null, then a1, a2, and type are used to find the appropriate
tensor.
|
float |
getMagneticShielding(Atom atom) |
java.util.Map<java.lang.String,java.lang.Integer> |
getMinDistances(MeasurementData md) |
float |
getQuadrupolarConstant(Tensor efg)
Quadrupolar constant, directly proportional to Vzz and dependent on the
quadrupolar moment of the isotope considered
|
boolean |
getState(javajs.util.SB sb) |
javajs.util.Lst<java.lang.Object> |
getTensorInfo(java.lang.String tensorType,
java.lang.String infoType,
BS bs) |
BS |
getUniqueTensorSet(BS bs)
An attempt to find unique atoms using tensors.
|
boolean |
setChemicalShiftReference(java.lang.String element,
float value) |
JmolNMRInterface |
setViewer(Viewer vwr) |
JmolNMRInterface setViewer(Viewer vwr)
float getQuadrupolarConstant(Tensor efg)
efg
- float getIsoOrAnisoHz(boolean isIso, Atom a1, Atom a2, java.lang.String type, Tensor t)
isIso
- a1
- a2
- type
- t
- float getDipolarConstantHz(Atom a1, Atom a2)
a1
- a2
- float getDipolarCouplingHz(Atom a1, Atom a2, javajs.util.V3 vField)
a1
- a2
- vField
- BS getUniqueTensorSet(BS bs)
bs
- java.lang.Object getInfo(java.lang.String sym)
sym
- "C" or "14C" or "all"float getMagneticShielding(Atom atom)
float getChemicalShift(Atom atom)
atom
- boolean setChemicalShiftReference(java.lang.String element, float value)
javajs.util.Lst<java.lang.Object> getTensorInfo(java.lang.String tensorType, java.lang.String infoType, BS bs)
java.util.Map<java.lang.String,java.lang.Integer> getMinDistances(MeasurementData md)
boolean getState(javajs.util.SB sb)