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


Go to the source code of this file.
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 | |
| 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:
| |
| 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:
| |
* * 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) 2002-2009, Washington University in St. Louis. * Portions Copyright (c) 2002-2009. 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. * *
1.5.7.1