vgreen.c File Reference

Class Vgreen methods. More...

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

Include dependency graph for vgreen.c:

Functions
VPUBLIC Valist *	Vgreen_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 Vgreen *	Vgreen_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 1350 2009-02-12 00:38:48Z yhuang01

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) 2002-2009, Washington University in St. Louis.
 * Portions Copyright (c) 2002-2009.  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.
 *
 *