APBS 3.0.0
Loading...
Searching...
No Matches
vgrid.c File Reference

Class Vgrid methods. More...

#include "vgrid.h"
#include <stdio.h>
Include dependency graph for vgrid.c:

Go to the source code of this file.

Macros

#define IJK(i, j, k)   (((k)*(nx)*(ny))+((j)*(nx))+(i))
 

Functions

VPUBLIC unsigned long int Vgrid_memChk (Vgrid *thee)
 Return the memory used by this structure (and its contents) in bytes.
 
VPUBLIC 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)
 
VPUBLIC 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)
 
VPUBLIC void Vgrid_dtor (Vgrid **thee)
 Object destructor.
 
VPUBLIC void Vgrid_dtor2 (Vgrid *thee)
 FORTRAN stub object destructor.
 
VPUBLIC int Vgrid_value (Vgrid *thee, double pt[3], double *value)
 Get potential value (from mesh or approximation) at a point.
 
VPUBLIC int Vgrid_curvature (Vgrid *thee, double pt[3], int cflag, double *value)
 Get second derivative values at a point.
 
VPUBLIC int Vgrid_gradient (Vgrid *thee, double pt[3], double grad[3])
 Get first derivative values at a point.
 
VPUBLIC int Vgrid_readGZ (Vgrid *thee, const char *fname)
 Read in OpenDX data in GZIP format.
 
VPUBLIC int Vgrid_readDX (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Read in data in OpenDX grid format.
 
VPUBLIC int Vgrid_readDXBIN (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Read in binary data in OpenDX grid format.
 
VPUBLIC 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.
 
VPUBLIC 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.
 
VPUBLIC void Vgrid_writeDXBIN (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, char *title, double *pvec)
 Write out the binary data in OpenDX grid format.
 
VPUBLIC 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.
 
VPUBLIC double Vgrid_integrate (Vgrid *thee)
 Get the integral of the data.
 
VPUBLIC double Vgrid_normL1 (Vgrid *thee)
 Get the $L_1$ norm of the data. This returns the integral:
 
VPUBLIC double Vgrid_normL2 (Vgrid *thee)
 Get the $L_2$ norm of the data. This returns the integral:
 
VPUBLIC double Vgrid_seminormH1 (Vgrid *thee)
 Get the $H_1$ semi-norm of the data. This returns the integral:
 
VPUBLIC double Vgrid_normH1 (Vgrid *thee)
 Get the $H_1$ norm (or energy norm) of the data. This returns the integral:
 
VPUBLIC double Vgrid_normLinf (Vgrid *thee)
 Get the $L_\infty$ norm of the data. This returns the integral:
 

Variables

VPRIVATE char * MCwhiteChars = " =,;\t\n"
 
VPRIVATE char * MCcommChars = "#%"
 
VPRIVATE double Vcompare
 
VPRIVATE char Vprecision [26]
 

Detailed Description

Class Vgrid methods.

Author
Nathan Baker
Version
$Id$
Attention
*
* APBS -- Adaptive Poisson-Boltzmann Solver
*
*  Nathan A. Baker (nathan.baker@pnnl.gov)
*  Pacific Northwest National Laboratory
*
*  Additional contributing authors listed in the code documentation.
*
* Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the
* Pacific Northwest National Laboratory, operated by Battelle Memorial
* Institute, Pacific Northwest Division for the U.S. Department of Energy.
*
* Portions Copyright (c) 2002-2010, Washington University in St. Louis.
* Portions Copyright (c) 2002-2020, 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 the developer 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.c.

Macro Definition Documentation

◆ IJK

#define IJK ( i,
j,
k )   (((k)*(nx)*(ny))+((j)*(nx))+(i))

Definition at line 67 of file vgrid.c.

Function Documentation

◆ Vgrid_writeGZ()

VPUBLIC 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 1011 of file vgrid.c.

Variable Documentation

◆ MCcommChars

VPRIVATE char* MCcommChars = "#%"

Definition at line 78 of file vgrid.c.

◆ MCwhiteChars

VPRIVATE char* MCwhiteChars = " =,;\t\n"

Definition at line 77 of file vgrid.c.

◆ Vcompare

VPRIVATE double Vcompare

Definition at line 79 of file vgrid.c.

◆ Vprecision

VPRIVATE char Vprecision[26]

Definition at line 80 of file vgrid.c.