AMBER Archive (2004)

Subject: Re: AMBER: ptraj analyze matrix entropy

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Mon May 17 2004 - 13:05:57 CDT

Dear Dave,

> [Holger: we (you?) should probably adjust the code to recognize than all
> modes above the number of snapshots used is irrelevant. But I'm not sure
> how easy this will be, since the "analyze matrix" command may not necessarily
> know how the matrix was constucted.]

I have adjusted the code - as long as matrices can not be read in from a
file, I can store the number of snapshots as an attribute in the
transformMatrixInfo structure and evaluate it later in the analyze
section of ptraj.

I have checked in the changes into the amber9 tree - files changed are
actions.h, actions.c, and analyze.c . Do we need a bugfix for this?

Best regards

Holger

>
> ...good luck...dac
>
> --
>
> ==================================================================
> David A. Case | e-mail: case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
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-- 
++++++++++++++++++++++++++++++++++++++++++++++++++                             
Dr. Holger Gohlke
Juniorprofessur fuer Molekulare Bioinformatik

J.W. Goethe-Universität
Fachbereich Biologie und Informatik
Institut für Mikrobiologie	
Marie-Curie-Str. 9              
60439 Frankfurt/Main            
Germany                         

Tel.:  (+49) 69-798-29411; Fax: (+49) 69-798-29826
Email: gohlke_at_bioinformatik.uni-frankfurt.de
URL:   http://www.rz.uni-frankfurt.de/~hgohlke
++++++++++++++++++++++++++++++++++++++++++++++++++
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