#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). |
* * 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. * *