Class BasisFunctionReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.quantum.BasisFunctionReader
All Implemented Interfaces:
GenericLineReader
Direct Known Subclasses:
MOReader, SpartanInputReader, SpartanReader

public abstract class BasisFunctionReader extends AtomSetCollectionReader
Author:
hansonr invalid input: '<'hansonr@stolaf.edu>
  • Field Details

    • shells

      public Lst<int[]> shells
    • slaters

      protected Lst<SlaterData> slaters
    • slaterArray

      protected SlaterData[] slaterArray
    • moData

      public Map<String,Object> moData
    • orbitals

      public Lst<Map<String,Object>> orbitals
    • nOrbitals

      protected int nOrbitals
    • ignoreMOs

      protected boolean ignoreMOs
    • alphaBeta

      protected String alphaBeta
    • dfCoefMaps

      protected int[][] dfCoefMaps
    • nCoef

      protected int nCoef
    • haveCoefs

      protected boolean haveCoefs
  • Constructor Details

    • BasisFunctionReader

      public BasisFunctionReader()
  • Method Details

    • filterMO

      protected boolean filterMO()
      check line for filter options
      Returns:
      true if a match
    • setMO

      public void setMO(Map<String,Object> mo)
    • getDFMap

      protected boolean getDFMap(String shell, String fileList, int shellType, String jmolList, int minLength)
      finds the position in the Jmol-required list of function types. This list is reader-dependent.
      Parameters:
      shell - TODO
      fileList -
      shellType -
      jmolList -
      minLength -
      Returns:
      true if successful
    • enableShell

      protected void enableShell(int shellType)
      This flag must be explicitly set when a reader has been verified to properly sort G, H, I,... orbitals.
      Parameters:
      shellType -
    • getDfCoefMaps

      public int[][] getDfCoefMaps()
    • canonicalizeQuantumSubshellTag

      protected static final String canonicalizeQuantumSubshellTag(String tag)
    • fixSlaterTypes

      protected int fixSlaterTypes(int typeOld, int typeNew)
      Only for 5D, 10F, 15G designations. Each time this method is run through, additional changes are made in the orbital count. So only the final reading is significant.
      Parameters:
      typeOld -
      typeNew -
      Returns:
      the number of coefficients overall, for all orbital types
    • getQuantumShellTagIDSpherical

      public static int getQuantumShellTagIDSpherical(String tag)
    • getQuantumShellTagID

      public static int getQuantumShellTagID(String tag)
    • getQuantumShellTag

      public static String getQuantumShellTag(int id)
    • discardPreviousAtoms

      protected void discardPreviousAtoms()
      Overrides:
      discardPreviousAtoms in class AtomSetCollectionReader
    • clearOrbitals

      protected void clearOrbitals()