Data Structures |
class | APBSError |
Functions |
def | getHeader |
def | getUsage |
def | main |
Variables |
string | __author__ = "Justin Xiang, Todd Dolinsky, Nathan Baker, Yong Huang" |
string | __date__ = "September 2009" |
float | Python_kb = 1.3806581e-23 |
float | Python_Na = 6.0221367e+23 |
float | Python_e0 = 8.85419e-12 |
float | Python_C = 1.602117e-19 |
int | NOSH_MAXMOL = 20 |
int | NOSH_MAXCALC = 20 |
Detailed Description
Python APBS Generalized Born Implementation
This module uses APBS to parameterize the effective Born radii of the
Generalized Born electrostatic model and calculate the electrostatic
solvation energy.
Justin Xiang (jxiang@ccb.wustl.edu)
Todd Dolinsky (todd@ccb.wustl.edu)
Nathan Baker (baker@biochem.wustl.edu)
Washington University in St. Louis
APBS -- Adaptive Poisson-Boltzmann Solver
Nathan A. Baker (baker@biochem.wustl.edu)
Dept. Biochemistry and Molecular Biophysics
Center for Computational Biology
Washington University in St. Louis
Additional contributing authors listed in the code documentation.
Copyright (c) 2002-2010, Washington University in St. Louis.
Portions Copyright (c) 2002-2010. Nathan A. Baker
Portions Copyright (c) 1999-2002. The Regents of the University of California.
Portions Copyright (c) 1995. Michael Holst
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright notice, this
list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
* Neither the name of Washington University in St. Louis nor the names of its
contributors may be used to endorse or promote products derived from this
software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
Function Documentation
Get header information about APBS
Returns (header)
header: Information about APBS
Get header information about APBS
Returns (header)
header: Information about APBS
Definition at line 94 of file runGB.py.
Get usage information about running APBS via Python
Returns (usage)
usage: Text about running APBS via Python
Definition at line 155 of file runGB.py.
Main driver for testing. Runs APBS on given input file
Definition at line 185 of file runGB.py.