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 struct 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 1350 2009-02-12 00:38:48Z yhuang01

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) 2002-2009, 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: 
 *
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