Thanks Nat,
that example worked nicely.
Cheers,
Carsten
From: Nat Echols [mailto:nathaniel.ech...@gmail.com]
Sent: Friday, January 24, 2014 3:13 PM
To: Schubert, Carsten [JRDUS]
Cc: pymol-users@lists.sourceforge.net
Subject: Re: [PyMOL] Roving maps from scripting level?
On Fri, Jan 24, 2014 at 11:55 AM, Schubert, Carsten [JRDUS]
<cschu...@its.jnj.com<mailto:cschu...@its.jnj.com>> wrote:
I am trying to get the roving density features to work from a scripting level
w/o invoking the Density Wizard. Setting up the following script loads fine,
but does not enable roving. Is there anything else I need to define in the
settings or am I stuck with using the Density Wizard?
Try this:
cmd.load("test.pdb","MyProt")
cmd.zoom("polymer and chain A and resi 1")
cmd.load("2fofc.ccp4",object="2FoFc_map")
cmd.load("fofc.ccp4",object="FoFc_map")
cmd.set("suspend_updates", 1)
cmd.set("roving_detail", 10)
cmd.set("roving_origin", 1)
cmd.set("roving_map1_name","2FoFc_map")
cmd.set("roving_map2_name","FoFc_map")
cmd.set("roving_map3_name","FoFc_map")
cmd.set("roving_map1_level",1.0)
cmd.set("roving_map2_level",3.0)
cmd.set("roving_map3_level",-3.0)
cmd.isomesh(name="rov_m1",map="2FoFc_map",level="1.0", selection="polymer and
chain A and resi 1")
cmd.color("skyblue","rov_m1")
cmd.isomesh(name="rov_m2", map="FoFc_map", level="3.0", selection="polymer and
chain A and resi 1")
cmd.color("green","rov_m2")
cmd.isomesh(name="rov_m3", map="FoFc_map", level="-3.0", selection="polymer and
chain A and resi 1")
cmd.color("red","rov_m3")
cmd.set("suspend_updates", 0)
-Nat
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