Package org.jmol.api
Interface JmolNMRInterface
-
- All Known Implementing Classes:
NMRCalculation
public interface JmolNMRInterface
-
-
Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method Description float
getChemicalShift(Atom atom)
If shift reference has not been set, it defaults to 0 and just displays the negative of magnetic shieldingfloat
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 consideredboolean
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)
-
-
-
Method Detail
-
setViewer
JmolNMRInterface setViewer(Viewer vwr)
-
getQuadrupolarConstant
float getQuadrupolarConstant(Tensor efg)
Quadrupolar constant, directly proportional to Vzz and dependent on the quadrupolar moment of the isotope considered- Parameters:
efg
-- Returns:
- float value
-
getIsoOrAnisoHz
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.- Parameters:
isIso
-a1
-a2
-type
-t
-- Returns:
- 0 if not found
-
getDipolarConstantHz
float getDipolarConstantHz(Atom a1, Atom a2)
- Parameters:
a1
-a2
-- Returns:
- desired constant
-
getDipolarCouplingHz
float getDipolarCouplingHz(Atom a1, Atom a2, javajs.util.V3 vField)
- Parameters:
a1
-a2
-vField
-- Returns:
- projected value
-
getUniqueTensorSet
BS getUniqueTensorSet(BS bs)
An attempt to find unique atoms using tensors.- Parameters:
bs
-- Returns:
- bitset of atoms
-
getInfo
java.lang.Object getInfo(java.lang.String sym)
- Parameters:
sym
- "C" or "14C" or "all"- Returns:
- list of double[isotopeNumber,g,Q] if no isotope number is given, or a single double[] if it does.
-
getMagneticShielding
float getMagneticShielding(Atom atom)
-
getChemicalShift
float getChemicalShift(Atom atom)
If shift reference has not been set, it defaults to 0 and just displays the negative of magnetic shielding- Parameters:
atom
-- Returns:
- value
-
setChemicalShiftReference
boolean setChemicalShiftReference(java.lang.String element, float value)
-
getTensorInfo
javajs.util.Lst<java.lang.Object> getTensorInfo(java.lang.String tensorType, java.lang.String infoType, BS bs)
-
getMinDistances
java.util.Map<java.lang.String,java.lang.Integer> getMinDistances(MeasurementData md)
-
getState
boolean getState(javajs.util.SB sb)
-
-