Files | |
file | vgreen.c |
Class Vgreen methods. | |
file | vgreen.h |
Contains declarations for class Vgreen. | |
Data Structures | |
struct | sVgreen |
Contains public data members for Vgreen class/module. More... | |
Typedefs | |
typedef sVgreen | Vgreen |
Declaration of the Vgreen class as the Vgreen structure. | |
Functions | |
Valist * | Vgreen_getValist (Vgreen *thee) |
Get the atom list associated with this Green's function object. | |
unsigned long int | Vgreen_memChk (Vgreen *thee) |
Return the memory used by this structure (and its contents) in bytes. | |
Vgreen * | Vgreen_ctor (Valist *alist) |
Construct the Green's function oracle. | |
int | Vgreen_ctor2 (Vgreen *thee, Valist *alist) |
FORTRAN stub to construct the Green's function oracle. | |
void | Vgreen_dtor (Vgreen **thee) |
Destruct the Green's function oracle. | |
void | Vgreen_dtor2 (Vgreen *thee) |
FORTRAN stub to destruct the Green's function oracle. | |
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. | |
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. | |
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. | |
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). | |
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. | |
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. * *
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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).
Returns the potential
where
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Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.
Returns the potential
where
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Here is the call graph for this function:
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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).
Returns the field
where
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Here is the call graph for this function:
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Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.
Returns the field
where
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Here is the call graph for this function:
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Construct the Green's function oracle.
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FORTRAN stub to construct the Green's function oracle.
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Destruct the Green's function oracle.
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FORTRAN stub to destruct the Green's function oracle.
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Get the atom list associated with this Green's function object.
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Get the Green's function for Helmholtz's equation integrated over the atomic point charges.
Returns the potential
where
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Get the gradient of Green's function for Helmholtz's equation integrated over the atomic point charges.
Returns the field
where
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Return the memory used by this structure (and its contents) in bytes.
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