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README for tools/Python directory
---------------------------------
Author: Todd Dolinsky (todd@ccb.wustl.edu)
Date: 9/12/2005
This directory contains Python wrappers for APBS.
Files:
apbslib.i - SWIG interface file
apbslib.c - SWIG generated C file
apbslib.py - SWIG generated Python file containing wrappers
for the APBS functions defined in routines.c
_apbslib.so - Generated shared object file
NOTE: This file used to be called apbslibc.so in APBS
0.3.2 and below.
main.py - Driver file for APBS code; mimics main.c
noinput.py - Example driver file for APBS code that does not need
PQR/.in input files - all input is handled at the Python
level
apbs.in - Example APBS input file for Born Ion example
To run the Python-wrapper version of APBS, make sure you have a working
version of Python installed. By default, the wrappers are compiled during the
initial configure process if Python is detected on the system.* Type
python main.py <input file> or
python noinput.py
to run APBS on an input file in Python. The input file must be the same
format as the standard APBS input files - see documentation for formatting.
* The main configure script needs additional libraries to compile correctly,
and thus may not work on all systems. Current status:
Linux - Working
Mac G5 - Working
Irix/SGI - Untested
Sun/Solaris - Untested
Mingw - Working, but users will need to copy the resulting
_apbslib.so.exe to _apbslib.dll:
cd /path/to/apbs/tools/python
cp _apbslib.so.exe _apbslib.dll
cp vgrid/_vgrid.so.exe vgrid/_vgrid.dll
Cygwin - No support (by default, the directory is not compiled)
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