Hi Les --
I'm going to answer your question in a more generic fasion in case others
are thinking of other formats for APBS data. The Vgrid (and, to some
extend, the Vmgrid) methods are designed to handle arbirtrary data on a
Cartesian grid. As you noticed, the Vgrid_writeDX and related functions do
not contain any information about accessibility, potential, etc. Instead,
the accessibility-specific grid is created at a much higher level.
Specifically, a Vgrid object is generated in writedataMG (see
apbs/bin/routines.c) and filled by a call to Vpmg_fillArray. Therefore, if
one wanted to add a new output format to APBS, they simply have to add the
new routine to Vgrid and then add a line or two to apbs/bin/routines.c. Of
course, if you do have new I/O code that you think might be of broader
interest, I'd like to encourage you to contribute it to the main APBS code
Nathan A. Baker, Assistant Professor
Washington University in St. Louis
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110
Phone: (314) 362-2040, Fax: (314) 362-0234
> -----Original Message-----
> From: Les Ander [mailto:les_ander@...]
> Sent: Thursday, January 15, 2004 5:43 PM
> To: baker@...
> Subject: apbs and accessibility
> Dear Nathan,
> I want to print out accessibility in the following
> x y z acc
> rather than the dx format.
> Previously you helped me print out
> potentials in this (x y z pot) format
> by showing me how to modify the Vgrid_writeDX routine
> however I want to do the same for accessibility.
> Upon greping for "accessibility"
> vpmg.c shows up but i am unable to find the function
> that outputs the accessibility.
> Can you please help me?
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