Package org.jmol.api

Interface JmolJDXMOLParser

  • All Known Implementing Classes:
    JDXMOLParser

    public interface JmolJDXMOLParser
    • Method Detail

      • getRecord

        java.lang.String getRecord​(java.lang.String key)
                            throws java.lang.Exception
        Throws:
        java.lang.Exception
      • getAttribute

        java.lang.String getAttribute​(java.lang.String line,
                                      java.lang.String tag)
      • readModels

        boolean readModels()
                    throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readPeaks

        int readPeaks​(boolean isSignals,
                      int peakCount)
               throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setLine

        void setLine​(java.lang.String s)
      • readACDMolFile

        java.lang.String readACDMolFile()
                                 throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readACDAssignments

        javajs.util.Lst<java.lang.String[]> readACDAssignments​(int nPoints,
                                                               boolean isPeakAssignment)
                                                        throws java.lang.Exception
        Throws:
        java.lang.Exception
      • setACDAssignments

        int setACDAssignments​(java.lang.String model,
                              java.lang.String mytype,
                              int peakCount,
                              javajs.util.Lst<java.lang.String[]> acdlist,
                              java.lang.String molFile)
                       throws java.lang.Exception
        Throws:
        java.lang.Exception