[ Visualiser ]: Porting "Edit VdW"

[Albert Solernou Crusat]

In the old visualiser, one can: click on a blob in the blob list in the Control window -> click on "Edit VdW". With that, each surface face of the molecule on the Display window will change its colour according to the code found in an input file (specified in the .ffea file as <vdw = ... >). This input file (VdW file) has one number per line, and each number correspond to a colour. When computing the trajectory, different face colours correspond to different face types, leading to different interaction strengths between faces.

The visualiser allows not only to see this colors, but also to change it. If you are on mode "Edit VdW" and click on the surface of a molecule with the right button, then the surface will change its color and the more clicks, the more changes until it loops back to the initial color.

Finally, the visualiser allows you to click on "Save VdW" so that you can save the changes into a valid VdW file.

This feature will always be needed, so we won't be able to drop out the python visualiser until ported. However, we don't have a performance problem with it so I am not assigning a high priority to it.

[Albert Solernou Crusat]

Well, now the old FFEA_viewer is deprecated, mostly due to changes in input/output file formatting.

Thus, sorting that out became an issue.

[Albert Solernou Crusat]

Sorted out. The FFEA plugin has a new "Add Atoms" feature that quickly populate nodes or faces with CA atoms where their resi matches the internal face or node number. Help on using that cleverly can be found in "Short Range Forces" as well as in the FFEA viewer section of the tutorial.