RE: [Apbs-users] Grid points coordinates

[Diego V. <va...@if...>]

Thanks!

I'll check it.

Diego

-----Mensaje original-----
De: Nathan A. Baker [mailto:ba...@ch...]
Enviado el: Viernes, 27 de Junio de 2003 12:46 p.m.
Para: Diego Vallejo
CC: apb...@ch...
Asunto: Re: [Apbs-users] Grid points coordinates


Dear Dr. Vallejo --

The best (and most consistent between versions) answer to your
question can be found in apbs/src/mg/vgrid.c; see the function
Vgrid_writeDX.  This routine is well-commented, so I think it should
provide the answers you need.  If not, please let me know and I will
try to decipher it for you.

Thanks,

Nathan

Diego Vallejo <va...@if...> (06-26-2003 14:32:34-0300):
>Dear Nathan:
>
>I want to know the grid points coordinates of the mesh where the potential
>is computed
>
>The file produced with the command "write pot dx potential" reads:
>
>---------------------------------------------------------------------------
-
>---------
># Data from APBS
>#
># POTENTIAL (kT/e)
>#
>object 1 class gridpositions counts 65 65 65
>origin -1.202700e+01 -3.544700e+01 4.214100e+01
>delta 1.562500e+00 0.000000e+00 0.000000e+00
>delta 0.000000e+00 1.562500e+00 0.000000e+00
>delta 0.000000e+00 0.000000e+00 1.562500e+00
>object 2 class gridconnections counts 65 65 65
>object 3 class array type double rank 0 items 274625 data follows
>-8.889923e-05 -1.006327e-04 -1.136204e-04
>-1.279414e-04 -1.436693e-04 -1.608697e-04
>...
>---------------------------------------------------------------------------
-
>---------
>
>this means that the grid points coordinates are
>
>	r= (-1.2027e+01 + nx*1.5625e+00, -3.5447e+01 + ny*1.5625e+00, 4.2141e+01 +
>nz*1.5625e+00)
>
>with nx,ny,nz ranging from 0 to 65-1 ?
>
>thanx in advance.
>
>Diego
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End of message from Diego Vallejo.

--
Nathan A. Baker, Assistant Professor
Washington University in St. Louis School of Medicine
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
URL:  http://www.biochem.wustl.edu/~baker
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