Package org.jmol.api
Interface JmolNMRInterface
- All Known Implementing Classes:
NMRCalculation
public interface JmolNMRInterface
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Method Summary
Modifier and TypeMethodDescriptionfloat
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) float
getIsoOrAnisoHz
(boolean isIso, Atom a1, Atom a2, String type, Tensor t) If t is null, then a1, a2, and type are used to find the appropriate tensor.float
getMagneticShielding
(Atom atom) double[]
getNOEorJHH
(Atom[] atoms, int mode) float
Quadrupolar constant, directly proportional to Vzz and dependent on the quadrupolar moment of the isotope consideredboolean
getState
(javajs.util.SB sb) javajs.util.Lst<Object>
getTensorInfo
(String tensorType, String infoType, javajs.util.BS bs) javajs.util.BS
getUniqueTensorSet
(javajs.util.BS bs) An attempt to find unique atoms using tensors.boolean
setChemicalShiftReference
(String element, float value)
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Method Details
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setViewer
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getQuadrupolarConstant
Quadrupolar constant, directly proportional to Vzz and dependent on the quadrupolar moment of the isotope considered- Parameters:
efg
-- Returns:
- float value
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getIsoOrAnisoHz
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
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getDipolarConstantHz
- Parameters:
a1
-a2
-- Returns:
- desired constant
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getDipolarCouplingHz
- Parameters:
a1
-a2
-vField
-- Returns:
- projected value
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getUniqueTensorSet
javajs.util.BS getUniqueTensorSet(javajs.util.BS bs) An attempt to find unique atoms using tensors.- Parameters:
bs
-- Returns:
- bitset of atoms
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getInfo
- 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.
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getMagneticShielding
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getChemicalShift
If shift reference has not been set, it defaults to 0 and just displays the negative of magnetic shielding- Parameters:
atom
-- Returns:
- value
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setChemicalShiftReference
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getTensorInfo
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getMinDistances
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getState
boolean getState(javajs.util.SB sb) -
getNOEorJHH
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