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This directory contains a Python interface for modifying dx files
generated from APBS.
README updated 12/14/2004 by Todd Dolinsky (todd@ccb.wustl.edu)
Scripts in this directory:
mergedx.py - merges multiple dx files generated from parallel
APBS runs into one merged dx file. Users may also resample the
grid size if desired. Default output is written to mergedgrid.dx
Usage: mergedx.py [options] <input-file> <dx-stem>
Required Arguments:
<input-file> : The path to an APBS input file used to
generate the dx file. If the APBS run was
asynchronous, any of the input files may be used
<dx-stem> : The stem of the dx filenames. This script will
add the digit and the .dx extension - note that
the dx files MUST be trailed by the form *.dx
Example: given dx files 2PHKB-PE0.dx and
2PHKB-PE1.dx, the stem would be 2PHKB-PE
Optional Arguments:
--help (-h) : Display the usage information
--out=<outpath>: Save merged dx file into filename <outpath>
--nx=<xsize> : Resample to the <xsize> gridpoints in the x dir
--ny=<ysize> : Resample to the <ysize> gridpoints in the z dir
--nz=<zsize> : Resample to the <zsize> gridpoints in the z dir
Note: If resampling, nx, ny, and nz all must be
specified.
read.py
average.py
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