Data Structures | Defines | Typedefs | Functions

src/mg/apbs/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...

Defines

#define VGRID_DIGITS   6
 Number of decimal places for comparisons and formatting.

Typedefs

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

Functions

VEXTERNC unsigned long int Vgrid_memChk (Vgrid *thee)
 Return the memory used by this structure (and its contents) in bytes.
VEXTERNC 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)
VEXTERNC 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)
VEXTERNC int Vgrid_value (Vgrid *thee, double x[3], double *value)
 Get potential value (from mesh or approximation) at a point.
VEXTERNC void Vgrid_dtor (Vgrid **thee)
 Object destructor.
VEXTERNC void Vgrid_dtor2 (Vgrid *thee)
 FORTRAN stub object destructor.
VEXTERNC int Vgrid_curvature (Vgrid *thee, double pt[3], int cflag, double *curv)
 Get second derivative values at a point.
VEXTERNC int Vgrid_gradient (Vgrid *thee, double pt[3], double grad[3])
 Get first derivative values at a point.
VEXTERNC int Vgrid_readGZ (Vgrid *thee, const char *fname)
 Read in OpenDX data in GZIP format.
VEXTERNC void Vgrid_writeGZ (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, char *title, double *pvec)
 Write out OpenDX data in GZIP format.
VEXTERNC 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.
VEXTERNC 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.
VEXTERNC int Vgrid_readDX (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Read in data in OpenDX grid format.
VEXTERNC double Vgrid_integrate (Vgrid *thee)
 Get the integral of the data.
VEXTERNC double Vgrid_normL1 (Vgrid *thee)
 Get the $L_1$ norm of the data. This returns the integral:

\[ \| u \|_{L_1} = \int_\Omega | u(x) | dx \]

.

VEXTERNC double Vgrid_normL2 (Vgrid *thee)
 Get the $L_2$ norm of the data. This returns the integral:

\[ \| u \|_{L_2} = \left( \int_\Omega | u(x) |^2 dx \right)^{1/2} \]

.

VEXTERNC double Vgrid_normLinf (Vgrid *thee)
 Get the $L_\infty$ norm of the data. This returns the integral:

\[ \| u \|_{L_\infty} = \sup_{x \in \Omega} | u(x) | \]

.

VEXTERNC double Vgrid_seminormH1 (Vgrid *thee)
 Get the $H_1$ semi-norm of the data. This returns the integral:

\[ | u |_{H_1} = \left( \int_\Omega |\nabla u(x)|^2 dx \right)^{1/2} \]

.

VEXTERNC double Vgrid_normH1 (Vgrid *thee)
 Get the $H_1$ norm (or energy norm) of the data. This returns the integral:

\[ \| u \|_{H_1} = \left( \int_\Omega |\nabla u(x)|^2 dx + \int_\Omega |u(x)|^2 dx \right)^{1/2} \]

.


Detailed Description

Potential oracle for Cartesian mesh data.

Author:
Nathan Baker and Steve Bond
Version:
Id:
vgrid.h 1609 2010-10-01 18:40:36Z sobolevnrm
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (nathan.baker@pnl.gov)
 * Pacific Northwest National Laboratory
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2010, Pacific Northwest National Laboratory.  Portions Copyright (c) 2002-2010, Washington University in St. Louis.  Portions Copyright (c) 2002-2010, Nathan A. Baker.  Portions Copyright (c) 1999-2002, The Regents of the University of California. Portions Copyright (c) 1995, Michael Holst.
 * All rights reserved.
 * 
 * 
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met: 
 *
 * -  Redistributions of source code must retain the above copyright notice, this
 * list of conditions and the following disclaimer.  
 * 
 * - Redistributions in binary form must reproduce the above copyright notice,
 * this list of conditions and the following disclaimer in the documentation
 * and/or other materials provided with the distribution.
 * 
 * - Neither the name of Washington University in St. Louis nor the names of its
 * contributors may be used to endorse or promote products derived from this
 * software without specific prior written permission.
 * 
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
 * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
 * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
 * A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
 * CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
 * EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
 * PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
 * PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
 * LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
 * NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
 * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 *
 * 

Definition in file vgrid.h.


Function Documentation

VEXTERNC void Vgrid_writeGZ ( Vgrid thee,
const char *  iodev,
const char *  iofmt,
const char *  thost,
const char *  fname,
char *  title,
double *  pvec 
)

Write out OpenDX data in GZIP format.

Author:
Dave Gohara
Parameters:
theeObject to hold new grid data
iodevI/O device
iofmtI/O format
thostRemote host name
fnameFile name
titleData title
pvecMasking vector (0 = not written)

Definition at line 779 of file vgrid.c.