Class MOReader

All Implemented Interfaces:
GenericLineReader
Direct Known Subclasses:
AdfReader, CsfReader, DgridReader, GamessReader, GaussianReader, GenNBOReader, JaguarReader, MoldenReader, MopacGraphfReader, NWChemReader, OrcaReader, PsiReader, QchemReader, WebMOReader

public abstract class MOReader extends BasisFunctionReader
General methods for reading molecular orbital data, including embedded output from the NBO program. In particular, when the AONBO keyword is included. requires the following sort of construct: public AtomSetCollection readAtomSetCollection(BufferedReader reader) { readAtomSetCollection(reader, "some type"); } protected boolean checkLine() { if (line.indexOf(...)) { doThis(); return true/false; } if (line.indexOf(...)) { doThat(); return true/false; } return checkNboLine(); }
  • Field Details

    • shellCount

      public int shellCount
    • gaussianCount

      public int gaussianCount
    • gaussians

      public float[][] gaussians
    • energyUnits

      protected String energyUnits
    • moTypes

      protected Lst<String> moTypes
    • haveNboCharges

      protected boolean haveNboCharges
    • haveNboOrbitals

      protected boolean haveNboOrbitals
    • orbitalsRead

      protected boolean orbitalsRead
    • lastMoData

      protected Map<String,Object> lastMoData
    • allowNoOrbitals

      protected boolean allowNoOrbitals
    • forceMOPAC

      protected boolean forceMOPAC
    • HEADER_GAMESS_UK_MO

      protected final int HEADER_GAMESS_UK_MO
      See Also:
    • HEADER_GAMESS_OCCUPANCIES

      protected final int HEADER_GAMESS_OCCUPANCIES
      See Also:
    • HEADER_GAMESS_ORIGINAL

      protected final int HEADER_GAMESS_ORIGINAL
      See Also:
    • HEADER_NONE

      protected final int HEADER_NONE
      See Also:
  • Constructor Details

    • MOReader

      public MOReader()
  • Method Details