APBS: vgrid.h File Reference

 *
 * 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) 2002-2005.  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
 *
 *


Data Structures
struct	sVgrid
	Electrostatic potential oracle for Cartesian mesh data. More...
Defines
#define	VGRID_DIGITS 6
	Number of decimal places for comparisons and formatting.
Typedefs
typedef sVgrid	Vgrid
	Declaration of the Vgrid class as the sVgrid structure.
Functions
unsigned long int	Vgrid_memChk (Vgrid *thee)
	Return the memory used by this structure (and its contents) in bytes.
Vgrid *	Vgrid_ctor (int nx, int ny, int nz, double hx, double hy, double hzed, double xmin, double ymin, double zmin, double *data)
	Construct Vgrid object with values obtained from Vpmg_readDX (for example).
int	Vgrid_ctor2 (Vgrid thee, int nx, int ny, int nz, double hx, double hy, double hzed, double xmin, double ymin, double zmin, double data)
	Initialize Vgrid object with values obtained from Vpmg_readDX (for example).
int	Vgrid_value (Vgrid thee, double x[3], double value)
	Get potential value (from mesh or approximation) at a point.
void	Vgrid_dtor (Vgrid **thee)
	Object destructor.
void	Vgrid_dtor2 (Vgrid *thee)
	FORTRAN stub object destructor.
int	Vgrid_curvature (Vgrid thee, double pt[3], int cflag, double curv)
	Get second derivative values at a point.
int	Vgrid_gradient (Vgrid *thee, double pt[3], double grad[3])
	Get first derivative values at a point.
void	Vgrid_writeUHBD (Vgrid thee, const char iodev, const char iofmt, const char thost, const char fname, char title, double *pvec)
	Write out the data in UHBD grid format.
void	Vgrid_writeDX (Vgrid thee, const char iodev, const char iofmt, const char thost, const char fname, char title, double *pvec)
	Write out the data in OpenDX grid format.
int	Vgrid_readDX (Vgrid thee, const char iodev, const char iofmt, const char thost, const char *fname)
	Read in data in OpenDX grid format.
double	Vgrid_integrate (Vgrid *thee)
	Get the integral of the data.
double	Vgrid_normL1 (Vgrid *thee)
	Get the norm of the data. This returns the integral: $\\| u \\|_{L_1} = \int_\Omega \| u(x) \| dx$ .
double	Vgrid_normL2 (Vgrid *thee)
	Get the norm of the data. This returns the integral: $\\| u \\|_{L_2} = \left( \int_\Omega \| u(x) \|^2 dx \right)^{1/2}$ .
double	Vgrid_normLinf (Vgrid *thee)
	Get the $L_\infty$ norm of the data. This returns the integral: $\\| u \\|_{L_\infty} = \sup_{x \in \Omega} \| u(x) \|$ .
double	Vgrid_seminormH1 (Vgrid *thee)
	Get the semi-norm of the data. This returns the integral: $\| u \|_{H_1} = \left( \int_\Omega \|\nabla u(x)\|^2 dx \right)^{1/2}$ .
double	Vgrid_normH1 (Vgrid *thee)
	Get the norm (or energy norm) of the data. This returns the integral: $\\| u \\|_{H_1} = \left( \int_\Omega \|\nabla u(x)\|^2 dx + \int_\Omega \|u(x)\|^2 dx \right)^{1/2}$ .

vgrid.h File Reference

Data Structures

Defines

Typedefs

Functions

Detailed Description