Class PsiReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class PsiReader
    extends MOReader
    Reader for Psi3 output files. -- http://www.psicode.org/ preliminary version: -- coordinates only -- final geometry only; not reading steps -- no charges -- no frequencies -- no orbitals (Can't handle irreducible representations here.) -- not processing specified model option in LOAD command
    • Field Detail

      • atomNames

        javajs.util.Lst<java.lang.String> atomNames
      • shellsByUniqueAtom

        javajs.util.Lst<javajs.util.Lst<int[]>> shellsByUniqueAtom
      • uniqueAtomMap

        java.util.Map<java.lang.String,​java.lang.Integer> uniqueAtomMap
    • Constructor Detail

      • PsiReader

        public PsiReader()
    • Method Detail

      • checkLine

        protected boolean checkLine()
                             throws java.lang.Exception
        Overrides:
        checkLine in class AtomSetCollectionReader
        Returns:
        true if need to read new line
        Throws:
        java.lang.Exception
      • readSCFDone

        private void readSCFDone()
                          throws java.lang.Exception
        Interprets the SCF Done: section.
        Throws:
        java.lang.Exception - If an error occurs
      • readAtoms

        private void readAtoms​(boolean isInitial)
                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readBasis

        void readBasis()
                throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readUniqueAtoms

        private void readUniqueAtoms()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readPsiMolecularOrbitals

        void readPsiMolecularOrbitals()
                               throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readFrequencies

        private void readFrequencies()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception