Package org.jmol.api

Interface JmolNMRInterface

  • All Known Implementing Classes:
    NMRCalculation

    public interface JmolNMRInterface
    • Method Detail

      • 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

        javajs.util.BS getUniqueTensorSet​(javajs.util.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,
                                                        javajs.util.BS bs)
      • getMinDistances

        java.util.Map<java.lang.String,​java.lang.Integer> getMinDistances​(MeasurementData md)
      • getState

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

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