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)