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vgrid.h File Reference

Potential oracle for Cartesian mesh data. More...

#include "maloc/maloc.h"
#include "apbs/vhal.h"
#include "apbs/vstring.h"

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Data Structures

struct  sVgrid
 Electrostatic potential oracle for Cartesian mesh data. More...


Typedefs

typedef sVgrid Vgrid
 Declaration of the Vgrid class as the sVgrid structure.


Functions

int Vgrid_memChk (Vgrid *thee)
 Return the memory used by this structure (and its contents) in bytes.

VgridVgrid_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, int *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, int *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:

.

double Vgrid_normL2 (Vgrid *thee)
 Get the norm of the data. This returns the integral:

.

double Vgrid_normLinf (Vgrid *thee)
 Get the norm of the data. This returns the integral:

.

double Vgrid_seminormH1 (Vgrid *thee)
 Get the semi-norm of the data. This returns the integral:

.

double Vgrid_normH1 (Vgrid *thee)
 Get the norm (or energy norm) of the data. This returns the integral:

.


Detailed Description

Potential oracle for Cartesian mesh data.

Author:
Nathan Baker and Steve Bond
Version:
Id:
vgrid.h,v 2.15 2004/01/19 21:01:38 apbs Exp

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) 2002-2004.  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
 *
 * 

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