vopot.h File Reference

Potential oracle for Cartesian mesh data. More...

#include "maloc/maloc.h"
#include "apbs/vhal.h"
#include "apbs/vatom.h"
#include "apbs/valist.h"
#include "apbs/vmgrid.h"
#include "apbs/vunit.h"
#include "apbs/vpbe.h"
#include "apbs/pbeparm.h"

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Data Structures
struct	sVopot
	Electrostatic potential oracle for Cartesian mesh data. More...
Typedefs
typedef sVopot	Vopot
	Declaration of the Vopot class as the Vopot structure.
Functions
Vopot *	Vopot_ctor (Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
	Construct Vopot object with values obtained from Vpmg_readDX (for example).
int	Vopot_ctor2 (Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
	Initialize Vopot object with values obtained from Vpmg_readDX (for example).
int	Vopot_pot (Vopot *thee, double x[3], double *pot)
	Get potential value (from mesh or approximation) at a point.
void	Vopot_dtor (Vopot **thee)
	Object destructor.
void	Vopot_dtor2 (Vopot *thee)
	FORTRAN stub object destructor.
int	Vopot_curvature (Vopot *thee, double pt[3], int cflag, double *curv)
	Get second derivative values at a point.
int	Vopot_gradient (Vopot *thee, double pt[3], double grad[3])
	Get first derivative values at a point.

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Detailed Description

Potential oracle for Cartesian mesh data.

Author:

Nathan Baker

Version:

Id

vopot.h,v 1.22 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) 2002-2005.  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
 *
 * 

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