Class GhemicalMMReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class GhemicalMMReader
    extends AtomSetCollectionReader
    Reads Ghemical ( http://www.uku.fi/~thassine/ghemical) molecular mechanics (*.mm1gp) files. !Header mm1gp 100 !Info 1 !Atoms 6 0 6 1 6 2 1 3 1 4 1 5 1 !Bonds 5 1 0 D 2 0 S 3 0 S 4 1 S 5 1 S !Coord 0 0.06677 -0.00197151 4.968e-07 1 -0.0667699 0.00197154 -5.19252e-07 2 0.118917 -0.097636 2.03406e-06 3 0.124471 0.0904495 -4.84021e-07 4 -0.118917 0.0976359 -2.04017e-06 5 -0.124471 -0.0904493 5.12591e-07 !Charges 0 -0.2 1 -0.2 2 0.1 3 0.1 4 0.1 5 0.1 !End
    Author:
    Egon Willighagen
    • Constructor Detail

      • GhemicalMMReader

        public GhemicalMMReader()
    • 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
      • processHeader

        void processHeader()
      • processInfo

        void processInfo()
      • processAtoms

        void processAtoms()
                   throws java.lang.Exception
        Throws:
        java.lang.Exception
      • processBonds

        void processBonds()
                   throws java.lang.Exception
        Throws:
        java.lang.Exception
      • processCoord

        void processCoord()
                   throws java.lang.Exception
        Throws:
        java.lang.Exception
      • processCharges

        void processCharges()
                     throws java.lang.Exception
        Throws:
        java.lang.Exception