Class HyperChemReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class HyperChemReader
    extends AtomSetCollectionReader
    Support for .hin, HyperChem's native file format. http://www.hyper.com

    Record format is: atom 1 - C ** - -0.06040 0.00000 0.00000 0.00000 3 2 a 6 a 38 s ... atom 67 - H ** - 0.17710 -7.10260 -3.74840 2.24660 1 34 s endmol 1 interesting fields are partialCharge, x, y, z, bondCount
    bonds are atom number and s/d/t/a for single/double/triple/aromatic

    • Field Detail

      • atomIndex

        private int atomIndex
    • Constructor Detail

      • HyperChemReader

        public HyperChemReader()
    • 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
      • processMol

        private void processMol()
                         throws java.lang.Exception
        Throws:
        java.lang.Exception
      • getMolName

        private java.lang.String getMolName()
      • processAtom

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