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Vgreen class

Provides capabilities for pointwise evaluation of free space Green's function for point charges in a uniform dielectric. More...

Files
file	vgreen.h
	Contains declarations for class Vgreen.
Data Structures
struct	Vgreen
	Contains public data members for Vgreen class/module. More...
Typedefs
typedef struct Vgreen	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. More...
int	Vgreen_memChk (Vgreen *thee)
	Return the memory used by this structure (and its contents) in bytes. More...
Vgreen*	Vgreen_ctor (Valist *alist)
	Construct the Green's function oracle. More...
int	Vgreen_ctor2 (Vgreen *thee, Valist *alist)
	FORTRAN stub to construct the Green's function oracle. More...
void	Vgreen_dtor (Vgreen **thee)
	Destruct the Green's function oracle. More...
void	Vgreen_dtor2 (Vgreen *thee)
	FORTRAN stub to destruct the Green's function oracle. More...
double	Vgreen_helmholtz (Vgreen *thee, double *position, double dim, double kappa)
	Get the Green's function for Helmholtz's equation integrated over the atomic point charges. More...
void	Vgreen_helmholtzD (Vgreen *thee, double *position, double dim, double kappa, double *grad)
	Get the gradient of Green's function for Helmholtz's equation integrated over the atomic point charges. More...
double	Vgreen_coulomb (Vgreen *thee, double *position, double dim)
	Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges. More...
void	Vgreen_coulombD (Vgreen *thee, double *position, double dim, double *grad)
	Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges. More...

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Detailed Description

Provides capabilities for pointwise evaluation of free space Green's function for point charges in a uniform dielectric.

Note:

Right now, these are very slow methods without any fast multipole acceleration.

Attention:

 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (nbaker@wasabi.ucsd.edu)
 * Dept. of Chemistry and Biochemistry
 * University of California, San Diego
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 1999-2002.  Nathan A. Baker.  All Rights Reserved.
 *
 * Permission to use, copy, modify, and distribute this software and its
 * documentation for educational, research, and not-for-profit purposes,
 * without fee and without a signed licensing agreement, is hereby granted,
 * provided that the above copyright notice, this paragraph and the
 * following two paragraphs appear in all copies, modifications, and
 * distributions.
 *
 * IN NO EVENT SHALL THE AUTHORS BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT,
 * SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS,
 * ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE
 * AUTHORS HAVE BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 *
 * THE AUTHORS SPECIFICALLY DISCLAIM ANY WARRANTIES, INCLUDING, BUT NOT LIMITED
 * TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
 * PURPOSE.  THE SOFTWARE AND ACCOMPANYING DOCUMENTATION, IF ANY, PROVIDED
 * HEREUNDER IS PROVIDED "AS IS".  THE AUTHORS HAVE NO OBLIGATION TO PROVIDE
 * MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS.
 *
 * 

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Function Documentation

double Vgreen_coulomb ( Vgreen * thee, double * position, double dim )

Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges. Returns the potential defined by where is the atomic charge (in e) and is the distance to the observation point . The potential is scaled to units of V. Author: Nathan Baker Parameters: thee   Vgreen object position   The coordinates of (see above) dim   The dimension of the problem domain Returns: The potential defined above in units of V

void Vgreen_coulombD ( Vgreen * thee, double * position, double dim, double * grad )

Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges. Returns the field defined by where is the atomic charge (in e) and is the distance to the observation point . The field is scaled to units of V/ . Author: Nathan Baker Parameters: thee   Vgreen object position   The coordinates of (see above) dim   The dimension of the problem domain grad   The field defined above in units of V

Vgreen * Vgreen_ctor ( Valist * alist )

Construct the Green's function oracle. Author: Nathan Baker Parameters: alist   Atom (charge) list associated with object Returns: Pointer to newly allocated Green's function oracle

int Vgreen_ctor2 ( Vgreen * thee, Valist * alist )

FORTRAN stub to construct the Green's function oracle. Author: Nathan Baker Parameters: thee   Pointer to memory allocated for object alist   Atom (charge) list associated with object Returns: 1 if successful, 0 otherwise

void Vgreen_dtor ( Vgreen ** thee )

Destruct the Green's function oracle. Author: Nathan Baker Parameters: thee   Pointer to memory location for object

void Vgreen_dtor2 ( Vgreen * thee )

FORTRAN stub to destruct the Green's function oracle. Author: Nathan Baker Parameters: thee   Pointer to object

Valist * Vgreen_getValist ( Vgreen * thee )

Get the atom list associated with this Green's function object. Author: Nathan Baker Parameters: thee   Vgreen object Returns: Pointer to Valist object associated with this Green's function object

double Vgreen_helmholtz ( Vgreen * thee, double * position, double dim, double kappa )

Get the Green's function for Helmholtz's equation integrated over the atomic point charges. Returns the potential defined by where is the inverse screening length (in ), is the atomic charge (in e), and r_i is the distance from atom to the observation point . The potential is scaled to units of V. Author: Nathan Baker Bug: Not implemented yet Note: Not implemented yet Parameters: thee   Vgreen object position   The coordinates of (see above) dim   The dimension of the space in which this is evaluated kappa   The value of (see above) Returns: The potential value as defined above in units of V

void Vgreen_helmholtzD ( Vgreen * thee, double * position, double dim, double kappa, double * grad )

Get the gradient of Green's function for Helmholtz's equation integrated over the atomic point charges. Returns the field defined by where is the inverse screening length (in ), is the atomic charge (in e), and r_i is the distance from atom to the observation point . The potential is scaled to units of V/ . Author: Nathan Baker Bug: Not implemented yet Note: Not implemented yet Parameters: thee   Vgreen object position   The coordinates of (see above) dim   The dimension of the space in which this is evaluated kappa   The value of (see above) grad   The field as defined above in units of V/

int Vgreen_memChk ( Vgreen * thee )

Return the memory used by this structure (and its contents) in bytes. Author: Nathan Baker Parameters: thee   Vgreen object Returns: The memory used by this structure and its contents in bytes

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