8.1 The Graph Editor OpenGL

The Graph Editor allows to show and to manage data sets calculated by VEGA and/or by other external programs. It's possible to load the data in some file formats in order to support the largest number of packages. All functions are available through the menu bar and the mouse operation. The buttons Plot 1 and Plot 2 allow to switch between two graph areas.

Graph editor

 

8.1File menu

Item Accelerator Description
New Ctrl+N Clean all data.
Open Ctrl+O

Open a new data set. The supported file formats are: CHARMM .ene, Comma Separated values .csv, Quanta .plt and Custom.  Use the Autodetect function of the file requester to activate the automatic recognition system.   If your data set format is not supported, but is ASCII, you can select the Custom filter, that shows the following dialog window:

Custom filter

The central box shows the first lines of the selected file. In the Skip Lines field, you can specify the number of lines that will be skipped starting from the beginning of file.  Checking the Separator checkbox, you can insert the character used as column separator. The X Column field, if checked, allows to indicate the column number to associate with the X values and Y Column filed allows to indicate the column number to associate with Y values. Clicking on Ok button, you confirm, otherwise, pressing the Cancel button, you can abort the loading operation.

Save As ... Ctrl+S Save the data set.
Print Ctrl+P Print the selected graph. The printer requester is showed.
Exit - Close the window without saving.

 

8.2 Edit menu

Item Accelerator Description
Copy Ctrl+C Copy the selected graph into the clipboard as windows metafile.
Sel. conformation Ctrl+F Select the conformation associated to the plot clicking on the trace area. The conformation will be changed automatically and showed in the main window. This item is disabled if the graph isn't generated from the trajectory analysis.

 

8.3 Zoom menu

Item Accelerator Description
In - Zoom in.
Out - Zoom out.
Reset - Reset to the original scale.
Animation - If checked (default), activates the zoom animation.

Please note that to zoom-in on the graph area you can use the mouse pressing the left button and drawing a box.

 

8.4 Calculate menu

Item Accelerator Description
Cluster Chart - Open the cluster analysis dialog:

Number

8.4.1 Clustering Mode: Number

selecting Number from the Clustering Mode radiobox, it's possible to specify the number of clusters. The default number of clusters is 5 and the range of each cluster is automatically calculated. Pressing Show, the histogram graph is showed:

Cluster graph

Each histogram is a cluster and its height is the number of value contained in the cluster, like shown in the little box on the top.

8.4.2 Clustering Mode: Ranges

This operation mode consists in a user defined list of rages. Each range is the upper and lower limit of a cluster.

Ranges

You can define a new range (cluster) typing in Min and Max fields the limits and pressing the Add button. To remove a single range, you must highlight it clicking on the list, and press the Remove button. If you want remove all ranges, click on Remove All and if you want change a range, highlight it, type the new limits and press Update.
The compiled list of ranges can be saved (Save button)  if you think that it should be useful. Use the Load button to reload the list in the memory. Please note that the folder where the ranges should be saved is ... \VEGA\Chart\Ranges and the file format is CSV with the semicolon as separator (;), like in the following example:

  0;  30
 30;  90
 90; 150
150; 210
210; 270
270; 330
330; 360

Statistical Values - shows a dialog box with some statistical values related to the data set:

Satistical values