Class XyzReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class XyzReader
    extends AtomSetCollectionReader
    Minnesota SuperComputer Center XYZ file format simple symmetry extension via load command: 9/2006 hansonr@stolaf.edu setAtomCoord(atom) applySymmetryAndSetTrajectory() extended to read XYZI files (Bob's invention -- allows isotope numbers) extended to read XYZ files with fractional charges as, for example: http://www.ccl.net/cca/software/SOURCES/FORTRAN/molden/test/reacpth.xyz http://web.archive.org/web/20000120031517/www.msc.edu/msc/docs/xmol/v1.3/g94toxyz.c
    • Constructor Detail

      • XyzReader

        public XyzReader()
    • 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
      • skipAtomSet

        private void skipAtomSet​(int modelAtomCount)
                          throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readAtoms

        private void readAtoms​(int modelAtomCount)
                        throws java.lang.Exception
        Throws:
        java.lang.Exception