Class AmpacReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.simple.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 Details

    • ac

      private int ac
    • freqAtom0

      private int freqAtom0
    • partialCharges

      private float[] partialCharges
    • atomPositions

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

    • AmpacReader

      public AmpacReader()
  • Method Details

    • checkLine

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