Re: [modeller_usage] Python command

[Modeller Caretaker <modeller-care@salilab.org>]

John Penniston wrote:
> I'm trying to find the command which corresponds to SET DYNAMIC_COULOMB 
> = ON.
> It seems to me that it should be  energy_data.dynamic_coulomb = True, 
> but when I try this, my log shows
> DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER :        T       
> T       F       F       T;
> I interpret this to mean that it is off.
>
> When I use a top command file, I get:
> DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER :        T       
> T       T       F       T
> indicating that it is on. How do I get this to happen using a Python file?
energy_data.dynamic_coulomb sets a class variable, rather than an 
instance variable, and because of the way Python integrates with 
Fortran, this won't work for you. You probably want to avoid that 
anyway, because setting things globally like that can mess up protocols 
which aren't designed to work with electrostatics, like loop modeling. 
(But you'll be pleased to hear that in the next release of Modeller, it 
will work as you'd expect, if you want to do that.)
Anyway, to set the instance variable, you want to do something like:

env = environ()
env.edat.dynamic_coulomb = True
etc.

	Ben Webb, Modeller Caretaker
--
modeller-care@salilab.org             http://www.salilab.org/modeller/
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage