Class AmpacReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class AmpacReader
    extends AtomSetCollectionReader
    A reader for AMPAC output. http://www.semichem.com/ampac/
    Author:
    Bob Hanson (hansonr@stolaf.edu)
    • Field Detail

      • ac

        private int ac
      • freqAtom0

        private int freqAtom0
      • partialCharges

        private float[] partialCharges
      • atomPositions

        private javajs.util.P3[] atomPositions
    • Constructor Detail

      • AmpacReader

        public AmpacReader()
    • Method Detail

      • readCoordinates

        private void readCoordinates()
                              throws Exception
        Reads a set of coordinates
        Throws:
        Exception - if an I/O error occurs
      • setPositions

        private void setPositions()
      • readPartialCharges

        private void readPartialCharges()
                                 throws Exception
        Throws:
        Exception
      • readFrequencies

        private void readFrequencies()
                              throws Exception
        Reads a set of vibrations.
        Throws:
        Exception - if an I/O error occurs