Main Page | Modules | Alphabetical List | Data Structures | File List | Data Fields | Globals | Related Pages

vgreen.c File Reference

Class Vgreen methods. More...

#include "apbscfg.h"
#include "apbs/vgreen.h"

Include dependency graph for vgreen.c:

Include dependency graph

Functions

VPUBLIC ValistVgreen_getValist (Vgreen *thee)
 Get the atom list associated with this Green's function object.

VPUBLIC unsigned long int Vgreen_memChk (Vgreen *thee)
 Return the memory used by this structure (and its contents) in bytes.

VPUBLIC VgreenVgreen_ctor (Valist *alist)
 Construct the Green's function oracle.

VPUBLIC int Vgreen_ctor2 (Vgreen *thee, Valist *alist)
 FORTRAN stub to construct the Green's function oracle.

VPUBLIC void Vgreen_dtor (Vgreen **thee)
 Destruct the Green's function oracle.

VPUBLIC void Vgreen_dtor2 (Vgreen *thee)
 FORTRAN stub to destruct the Green's function oracle.

VPUBLIC int Vgreen_helmholtz (Vgreen *thee, int npos, double *x, double *y, double *z, double *val, double kappa)
 Get the Green's function for Helmholtz's equation integrated over the atomic point charges.

VPUBLIC int Vgreen_helmholtzD (Vgreen *thee, int npos, double *x, double *y, double *z, double *gradx, double *grady, double *gradz, double kappa)
 Get the gradient of Green's function for Helmholtz's equation integrated over the atomic point charges.

VPUBLIC int Vgreen_coulomb_direct (Vgreen *thee, int npos, double *x, double *y, double *z, double *val)
 Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.

VPUBLIC int Vgreen_coulomb (Vgreen *thee, int npos, double *x, double *y, double *z, double *val)
 Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation or H. E. Johnston, R. Krasny FMM library (if available).

VPUBLIC int Vgreen_coulombD_direct (Vgreen *thee, int npos, double *x, double *y, double *z, double *pot, double *gradx, double *grady, double *gradz)
 Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.

VPUBLIC int Vgreen_coulombD (Vgreen *thee, int npos, double *x, double *y, double *z, double *pot, double *gradx, double *grady, double *gradz)
 Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using either direct summation or H. E. Johnston/R. Krasny FMM library (if available).


Detailed Description

Class Vgreen methods.

Author:
Nathan Baker
Version:
Id
vgreen.c 1046 2007-01-02 16:58:40Z sobolevnrm
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (baker@biochem.wustl.edu)
 * Dept. of Biochemistry and Molecular Biophysics
 * Center for Computational Biology
 * Washington University in St. Louis
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2002-2007.  Washington University in St. Louis.
 * All Rights Reserved.
 * Portions Copyright (c) 1999-2002.  The Regents of the University of
 * California.  
 * Portions Copyright (c) 1995.  Michael Holst.
 *
 * This file is part of APBS.
 *
 * APBS is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * APBS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with APBS; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307  USA
 *
 * Linking APBS statically or dynamically with other modules is making a
 * combined work based on APBS. Thus, the terms and conditions of the GNU
 * General Public License cover the whole combination.
 * 
 * SPECIAL GPL EXCEPTION
 * In addition, as a special exception, the copyright holders of APBS
 * give you permission to combine the APBS program with free software
 * programs and libraries that are released under the GNU LGPL or with
 * code included in releases of ISIM, Ion Simulator Interface, PMV, PyMOL
 * SMOL, VMD, and Vision. Such combined software may be linked with APBS and 
 * redistributed together in original or modified form as mere aggregation
 * without requirement that the entire work be under the scope of the GNU 
 * General Public License. This special exception permission is also extended
 * to any software listed in the SPECIAL GPL EXCEPTION clauses by the PMG,
 * FEtk, MC, or MALOC libraries.
 * 
 * Note that people who make modified versions of APBS are not obligated
 * to grant this special exception for their modified versions; it is
 * their choice whether to do so. The GNU General Public License gives
 * permission to release a modified version without this exception; this
 * exception also makes it possible to release a modified version which
 * carries forward this exception.
 *
 * 

Generated on Thu Jul 12 11:50:00 2007 for APBS by doxygen 1.3.4