org.openscience.nmrshiftdb.util
Class AbInitioDataset

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

public class AbInitioDataset
extends java.lang.Object

This class holds the information parsed from a Gaussian 98 NMR chemical shift calculation. This is a special version for the use in NMRShiftDB (http://www.nmrshiftdb.org)

Author:

steinbeck

Field Summary

java.lang.String	casNumber The Chemical Abstracts Services (CAS) Number of this molecule
java.lang.String	chemicalName A chemical Name for this molecule
org.openscience.cdk.interfaces.IMolecule	molecule A molecule as it was read from the gaussian file.
java.lang.String	nmrAlgorithm
java.lang.String	nmrBasisSet Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed.
java.lang.String	nmrMethod Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed.
java.lang.String	nmrStandard
java.lang.String	optBasisSet Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed.
java.lang.String	optMethod Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed.
java.lang.StringBuffer	parselog A log file containing information about the parsing process For debugging use only.
java.lang.String	software

Constructor Summary

AbInitioDataset()

Method Summary

java.lang.String

toString()

Methods inherited from class java.lang.Object

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

Field Detail

chemicalName

public java.lang.String chemicalName

A chemical Name for this molecule

casNumber

public java.lang.String casNumber

The Chemical Abstracts Services (CAS) Number of this molecule

molecule

public org.openscience.cdk.interfaces.IMolecule molecule

A molecule as it was read from the gaussian file. This molecule come with computed 3D coordinates. The NMR shifs are assigned to each atom and can by retrieved by atom.getPhysicalProperty(Atom.NMRSHIFT_CARBON) or atom.getPhysicalProperty(Atom.NMRSHIFT_HYDROGEN). See org.openscience.cdk.CDKConstants for more constants.

software

public java.lang.String software

nmrAlgorithm

public java.lang.String nmrAlgorithm

nmrStandard

public java.lang.String nmrStandard

optMethod

public java.lang.String optMethod

Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed. This should go into the experiment conditions.

optBasisSet

public java.lang.String optBasisSet

Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed. This should go into the experiment conditions.

nmrMethod

public java.lang.String nmrMethod

Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed. This should go into the experiment conditions.

nmrBasisSet

public java.lang.String nmrBasisSet

Four fields that describe the way in which the geometry optimization of the molecule and in which the subsequent nmr computation was were performed. This should go into the experiment conditions.

parselog

public java.lang.StringBuffer parselog

A log file containing information about the parsing process For debugging use only. Discard, if parse was successful.

Constructor Detail

AbInitioDataset

public AbInitioDataset()

Method Detail

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object