Package org.jmol.api

Interface JmolNMRInterface

All Known Implementing Classes:
NMRCalculation

public 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, javajs.util.V3 vField)
      Parameters:
      a1 -
      a2 -
      vField -
      Returns:
      projected value
    • getUniqueTensorSet

      javajs.util.BS getUniqueTensorSet(javajs.util.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

      javajs.util.Lst<Object> getTensorInfo(String tensorType, String infoType, javajs.util.BS bs)
    • getMinDistances

      Map<String,Integer> getMinDistances(MeasurementData md)
    • getState

      boolean getState(javajs.util.SB sb)
    • getNOEorJHH

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