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