org.openscience.nmrshiftdb.util
Class G98Shifts

java.lang.Object
  org.openscience.nmrshiftdb.util.G98Shifts

public class G98Shifts
extends java.lang.Object

A class to extract a chemical structure and an carbon nmr spectrum from a multi-part Gaussian 98 output file

Author:

steinbeck

Constructor Summary

G98Shifts()

Method Summary

(package private) static java.lang.String	cleanString(java.lang.String thisString, java.lang.String charsToBeRemoved) Removes commas and brackets from a String
private static void	display(org.openscience.cdk.interfaces.IMolecule molecule)
private void	extractChemName(java.io.BufferedReader buffRead, AbInitioDataset aid)
private static java.util.Hashtable	extractReferences(java.lang.String[] args)
static void	main(java.lang.String[] args) Main method.
AbInitioDataset	readG9x(java.io.File file, java.lang.String[] args) Description of the Method

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

G98Shifts

public G98Shifts()

Method Detail

readG9x

public AbInitioDataset readG9x(java.io.File file,
                               java.lang.String[] args)
                        throws java.lang.Exception

Description of the Method

Parameters:

file - Description of Parameter

args - Description of Parameter

Returns:

Description of the Returned Value

Throws:

java.lang.Exception - Description of Exception

cleanString

static java.lang.String cleanString(java.lang.String thisString,
                                    java.lang.String charsToBeRemoved)

Removes commas and brackets from a String

Parameters:

thisString - Description of Parameter

charsToBeRemoved - Description of Parameter

Returns:

Description of the Returned Value

display

private static void display(org.openscience.cdk.interfaces.IMolecule molecule)

extractReferences

private static java.util.Hashtable extractReferences(java.lang.String[] args)

extractChemName

private void extractChemName(java.io.BufferedReader buffRead,
                             AbInitioDataset aid)
                      throws java.io.IOException

Throws:

java.io.IOException

main

public static void main(java.lang.String[] args)

Main method. Takes a Filename as its only parameter

Parameters:

args - A filename