Hi Milo, here are a couple of previous posts on saving information from the Reply Log:
<http://plato.cgl.ucsf.edu/pipermail/chimera-users/2008-October/003184.html> <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2010-July/005367.html>
Elaine On Aug 26, 2014, at 9:47 AM, Milo Westler <milo@nmrfam.wisc.edu> wrote:
Eric, I've got most things running that I want for my potential energy scan however there are a couple of things I still have to do manually. I am looking for commands or a python script to:
1). clear the "reply log" and then save the results from the "reply log" to a file 2). create a torsion angle and write that value to a file (Tools-> Structure Analysis -> Angles/Torsions -> select ->create->save)
My current script goes as:
from chimera import runCommand as rc rc("minimize nogui true") rc("rotation 1 @C4@C5") rc("rotation 1 30") rc("~rotation 1") rc("select @C3@C4@C5@C6") rc("minimize nogui true freeze selected") rc("~select")
rc("rotation 1 @C4@C5") rc("rotation 1 30") rc("~rotation 1") rc("select @C3@C4@C5@C6") rc("minimize nogui true freeze selected") rc("~select")
rc("rotation 1 @C4@C5") rc("rotation 1 30") rc("~rotation 1") rc("select @C3@C4@C5@C6") rc("minimize nogui true freeze selected") rc("~select") . . . And so on through a full rotation.
Thanks,