Data Structures | Functions | Variables

readGB Namespace Reference

Data Structures

class  APBSError

Functions

def getHeader
def getUsage
def main

Variables

string __author__ = "Todd Dolinsky, Nathan Baker"
string __date__ = "July 2007"
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

def readGB::getHeader (  )
Get header information about APBS
    Returns (header)
        header: Information about APBS

Definition at line 93 of file readGB.py.

def readGB::getUsage (  )
Get usage information about running APBS via Python
    Returns (usage)
        usage: Text about running APBS via Python

Definition at line 150 of file readGB.py.