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Projects >> GaussGraph

Project Status: Beta

Version: 0.5.0.58

Language: C#

Platform: Web

Download: Online at CodePlex

Web Service: GaussGraphService

Source Code: Online at CodePlex

GaussView Output:

Upload File:  

Format:

Data Visualisation Options

* Please avoid this option for large data sets, certainly during this beta phase.

Graph Description:

CSV Output:


GaussGraph converts the text output of graphical data from GaussView into comma-separated values. It also optionally displays the data in a data table and/or a graph.

Download

A downloadable version of GaussGraph can be downloaded and installed from CodePlex.

Supported Input

Tab separated format, which is the output from GaussView, is supported. An example is shown below.

Example Graphical Output

# IR Spectrum
# X-Axis:  Frequency (cm-1)
# Y-Axis:  Epsilon
#                  X                   Y               DY/DX
        0.0000000000        0.0000000000        0.0000000000
        8.0000000000        0.0000000000        0.0000000000
       16.0000000000        0.0000000000        0.0000000000
       24.0000000000        0.0000000000        0.0000000000
       32.0000000000        0.0000000000        0.0000000000
       40.0000000000        0.0000000000        0.0000000000
       48.0000000000        0.0000000000        0.0000000000
       56.0000000000        0.0000000000        0.0000000000
       64.0000000000        0.0000000000        0.0000000000
       72.0000000000        0.0000000000        0.0000000000
       80.0000000000        0.0997789569        0.0013045911
       88.0000000000        0.1110952789        0.0015326483
       96.0000000000        0.1244512499        0.0018170969
      104.0000000000        0.1403680151        0.0021764952
      112.0000000000        0.1595443853        0.0026372371
...
        

At present, regarding specific GaussView outputs, there are some issues when generating a graph for optimisation and NMR data.

Usage Instructions

The graphical data can either be copied into the GaussView Output text field or uploaded directly.

In the Data Visualisation Options section, the tabular and graphical representation of the data can be customised:

  • View Data Points: View a table of all the data points
  • View Graph: View a graph of the X and Y data
  • View Data Labels: View individual labels on the graph for each data point. This is only available if View Graph is selected.

To run GaussGraph, click Submit. Once complete, the data table and graph can be viewed beneath the description and CSV representation of the data. If an error occurred, an error message will be displayed.

The CSV data can be downloaded either directly using the Download button to the right of the CSV Output field, or copied from that field into a text editor of your choice.

Web Service Integration

Third party applications and web sites are able to integrate GaussGraph via an exposed web service which offers conversion from GaussView output to CSV format.

Last Updated on 18th July 2012

Source code is available for download from CodePlex.

It can also be downloaded using the Mercurial version control system from http://hg01.codeplex.com/gaussgraph.

0.5.0.58 (27/06/2012)

  • Ability to upload text files containing GaussView output

0.4.1.55 (07/06/2012)

  • Primitive support for specific filenames when exporting CSV data by including the description in the filename

0.4.0.52 (29/05/2012)

  • CSV output can now be downloaded directly to a file
  • Moved data visualisation options into a new accordion

0.3.2.38 (24/05/2012)

  • Underlying UI code optimisation

0.3.2.37 (20/05/2012)

  • Improved UI for graph options: View Data Labels is only enabled when View Graph is checked
  • Improved display of error messages using dedicated error labels

0.3.1.35 (18/05/2012)

  • Improved parsing of GaussView output to correct formatting issues when using the web service

0.3.0.32 (17/05/2012)

  • Support for Gaussian NMR spectra
  • Primitive graph support for NMR spectra, including option to view data labels
  • Widened Description text field
  • Web service introduced

0.2.0.26 (08/05/2012)

  • Option to view data on a graph in the web page
  • Fixed bug where a blank line would throw an exception
  • Data grid and corresponding label now hidden, along with graph, on new submission
  • Error messages displayed in addition to stack trace when exceptions are thrown
  • Improvement and optimisation of underlying data management

0.1.1.18 (08/05/2012)

  • Data grid headers made bold, and grid moved below output text field

0.1.0.17 (07/05/2012)

  • Initial release

© Benedict W. Hazel, 2012
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