9.1 The Graph Editor | ![]() |
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.
9.1File 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: 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. |
Ctrl+P | Print the selected graph. The printer requester is showed. | |
Exit | - | Close the window without saving. |
9.2 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. |
9.3 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.
9.4 Calculate menu
Item | Accelerator | Description |
Cluster Chart | - | Open the cluster analysis dialog: 9.4.1 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: 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. 9.4.2 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. 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. 0; 30 |
Statistical Values | - | shows a dialog box with some statistical values related to the
data set: |