[xcrysden] Bug report: Calculation of 3D grids

[Georg Eickerling]

Dear Xcrysden users,

I am mainly using Xcrysden's interface to WIEN2K and here the ability to
create 3D grid files of the electron density.

I want to report a bug which might result in quite a waste of
computational time (LINUX Version tested only):

Steps to Reproduce:

1. Start a 3D calculation of a grid with WIEN so that Xcrysden displays
the progress window and the red "WIEN IS CALCULATING GRID..." window.

2. Click on ANY other window on the screen while Xcrysden tries to
update the progress window (to reproduce this easily just click&hold
left button on a different window and wait the current slice to be done)

3. Result: the grid-calculation will crash because of a failed grab command

4. Expected behavior: xcrysden should ignore the focus of a window and
continue calculating slices


This bug resulted in the crash of quite a number of occasions when I
tried to continue working while a grid was being calculated in the
background.

My current workaround:

In :
xcrysden-1.#.##-bin-semishared/Tcl/wnRunWIEN.tcl

delete the command:
grab $mw
in lines 43 and 62

I hope this is of interest also for other users

best regards

Georg Eickerling