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 <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
  • 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)
    • 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()