Class pmr.chemime.CCDC
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Class pmr.chemime.CCDC

java.lang.Object
   |
   +----java.awt.Component
           |
           +----java.awt.Container
                   |
                   +----java.awt.Panel
                           |
                           +----java.applet.Applet
                                   |
                                   +----pmr.simplegraph.SimpleApplet
                                           |
                                           +----pmr.sgml.SGMLApplet
                                                   |
                                                   +----pmr.sgml.SGMLTree
                                                           |
                                                           +----pmr.cml.CMLTree
                                                                   |
                                                                   +----pmr.chemime.ChemTree
                                                                           |
                                                                           +----pmr.chemime.CCDC

public class CCDC
extends ChemTree
class to read (? and write?) CCDC files. It relies on having 1, 2 or 3 of the following files: *.BIB, *.CON, *.DAT

NOTE: I do not guarantee the correctness of any code which interprets CCDC files.


Constructor Index

 o CCDC(String)
read as many files of the form root.bib, root.con, root.dat as exist.

Method Index

 o display()
displays the molecule automatically
 o process()
 o readBIB()
read the BIB entry
 o readCON()
read the CON entry
 o readDAT()
read the DAT entry.
 o showHelp()
display help

Constructors

 o CCDC
  public CCDC(String fileroot) throws BadCCDCFileException
read as many files of the form root.bib, root.con, root.dat as exist. The case of the files determines the case of the root, i.e. apoacu.dat => "apoacu" and APOACU.COM => APOACU. No mixed case is allowed. Alternatively a filename can be used and the routine will search for the related files
Throws: BadCCDCFileException
any number of problems - hopefully reported in a string

Methods

 o showHelp
  public void showHelp()
display help
Overrides:
showHelp in class ChemTree
 o process
  protected void process() throws BadCCDCFileException
 o readBIB
  public void readBIB()
read the BIB entry
 o readCON
  public void readCON() throws BadCCDCFileException
read the CON entry
Throws: BadCCDCFileException
this is either a corrupt CON file or not one at all
 o readDAT
  public void readDAT() throws BadCCDCFileException
read the DAT entry. MOST of the information is captured, but some Cambridge-specific stuff is not. It's not difficult to extend it.
Throws: BadCCDCFileException
This is either a corrupt DAT file, or I have misinterpreted the 'standard'
 o display
  public void display()
displays the molecule automatically
Overrides:
display in class CMLTree

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