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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

VopotVopot_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.


Detailed Description

Potential oracle for Cartesian mesh data.

Author:
Nathan Baker
Version:
Id
vopot.h 1033 2006-12-29 17:08:22Z sobolevnrm
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) 2002-2007.  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.
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 * GNU General Public License for more details.
 *
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 * along with APBS; if not, write to the Free Software
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 *
 * Linking APBS statically or dynamically with other modules is making a
 * combined work based on APBS. Thus, the terms and conditions of the GNU
 * General Public License cover the whole combination.
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 * SPECIAL GPL EXCEPTION
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