Re: [PyMOL] very slow script for distance calculation

[andrea s. <and...@gm...>]

Hi again, reading my post I found the bottleneck....shame on me :)

here it is:
.......
if (atomlig == "*"):
            ligand = cmd.select("ligand","segi B and "+i)
            atoms_lig = cmd.get_model('ligand')
            for atomsL in atoms_lig.atom:
                t = cmd.select("t","name "+atomsL.name)
                di = cmd.distance("di","t","p")
.........
I am running twice the same loop. removing "for atomsL in 
atoms_lig.atom" loop it goes faster. The problem is that now I am 
getting the "di" value as average over all atoms of the ligand. How I 
can get the different values in order to find the minimum distance 
between the ligand and the selected residue ??

Thanks in advance

andrea