Notes On DataExplorer

If you are not working in the h205 machines, opening DataExplorer may be a problem. A program like Xming will let you open DataExplorer even if you are working remotely. If you are using putty to log in and Xming is installed on your computer, you should be able to open DataExplorer. When you open putty, before opening the Unix terminal, look on the left towards the bottom under Connection -> SSH -> X11 Check the Enable X11 forwarding box. Hit the Open tab and continue to log in normally.

Be sure when exiting out of DataExplorer that it is closed properly. To check this, type the command:

ps aux | grep [username]

A list of programs you have running will show, with a number associated with each. Programs with dx and the number associated with it are DataExplorer programs running. To stop the program, type

kill [#]

To terminate multiple programs at once, you can separate each number by a space, and the command will kill all those executions at once.

The tutorials are relatively user friendly, but the way DataExplorer works is rather unique. You essentially "write" a visual program that imports, interprets, and modifies your data files. When you execute the program, your figure is produced. These "program" files are saved as .net files.

When you open a .net file, you will see something like a flowchart. This is the visual program in a more friendly, interactive interface. You can see all the steps involved…importing files, generating isosurfaces, rotation, color schemes, etc. Double clicking one of the boxes lets you see and modify the settings for that step. For example, double clicking on the import box will let you see what file you are importing and what the path to that file is. To gain a better understanding of how this works, take the tutorial found in DataExplorer.

Some useful things to know when producing ELF plots:

The File Selector box contains the path of the file that the Import box reads to import the files ELF and cstruc.dx. If you did not correct the path length in the file directly, you can change it by double clicking on the File Selector box and typing the correct path in the window that pops up.

The Scalar box connecting to Isosurface allows you to set the value of the isosurface that is shown in the figure.

The Tube box connected to the Import box farthest to the left (importing cstruc.dx) lets you alter the bonds. You can change the diameter of the bond, as well as the number of faces of the bond. The Color box connected to Tube lets you change the color of the bonds. The Glyph box lets you alter the size of the atoms.

The Slab box let you choose on which face of the cube you want the ELF projection to appear. The default is 1. You can change it to "z" if you want the projection on the bottom, or "x" if you want it on the left.

To zoom in the image, left click and drag to form a box. NOTE Wherever you click will be the center of the box. When you let go of the box, the image will adjust so you see whatever was in the box. So to zoom in, make a smaller box in the area you want to zoom into. To zoom out, make a large box. If you make a mistake, go to Options -> View Control and hit Reset (shortcut = Ctrl + F)

The free rotate in DataExplorer is not user friendly. To rotate the image, click on the Options tab and choose View Control (short cut = Ctrl + V). Change the Mode from Pan/Zoom to Rotate. Clicking and dragging will now rotate the image. The image may not rotate as you click and drag, so rotate at small increments at a time.

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