#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 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) 2002-2005. 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 * *
1.3.5