Interface JmolNMRInterface

Method Details

• 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, 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, 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

  Object getInfo(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(String element, float value)

• getTensorInfo

  Lst<Object> getTensorInfo(String tensorType, String infoType, BS bs)

• getMinDistances

  Map<String,Integer> getMinDistances(MeasurementData md)

• getState

  boolean getState(SB sb)

• getNOEorJHH

  double[] getNOEorJHH(Atom[] atoms, int mode)