search

cmbi / scenes

Create YASARA scenes
0 stars 0 forks source link

Parse YASARA log for smarter WHY_NOT messages #2

Open touwwouter opened 10 years ago

touwwouter commented 10 years ago

Example:

>Processors Number=1
>LoadPDB Filename=/home/wtouw/pdb/pdb4gso.ent
WARNING - This file contains lost atoms, i.e. atoms with coordinates at almost infinite distance. This is most likely a bug in the file, consider deleting these atoms using the command
DelAtom LocalX<-1000 or LocalX>1000 or LocalY<-1000 or LocalY>1000 or LocalZ<-1000 or LocalZ>1000
With lost atoms present, many grid-based functions (lighting, surfaces, neighbor search, secondary structure assignment...

The WHY_NOT message 'Atoms too far away' must be created and the whynot file extension can then be .whynot instead of .whynot.check

touwwouter commented 10 years ago

The newer YASARA 14.7.17 needs a return after the Warning is raised. The scene can then be made. How to pass the return to YASARA?

Edit: This has been fixed by Elmar in a newer 14.7.17 YASARA

touwwouter commented 10 years ago

The program continues, and the warning is still printed.