APBS  1.4.1
vopot.h File Reference

Potential oracle for Cartesian mesh data. More...

#include "apbscfg.h"
#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/pbeparm.h"
#include "generic/vatom.h"
#include "generic/valist.h"
#include "generic/vunit.h"
#include "generic/vpbe.h"
#include "mg/vmgrid.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

VEXTERNC VopotVopot_ctor (Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
 Construct Vopot object with values obtained from Vpmg_readDX (for example) More...
 
VEXTERNC int Vopot_ctor2 (Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
 Initialize Vopot object with values obtained from Vpmg_readDX (for example) More...
 
VEXTERNC int Vopot_pot (Vopot *thee, double x[3], double *pot)
 Get potential value (from mesh or approximation) at a point. More...
 
VEXTERNC void Vopot_dtor (Vopot **thee)
 Object destructor. More...
 
VEXTERNC void Vopot_dtor2 (Vopot *thee)
 FORTRAN stub object destructor. More...
 
VEXTERNC int Vopot_curvature (Vopot *thee, double pt[3], int cflag, double *curv)
 Get second derivative values at a point. More...
 
VEXTERNC int Vopot_gradient (Vopot *thee, double pt[3], double grad[3])
 Get first derivative values at a point. More...
 

Detailed Description

Potential oracle for Cartesian mesh data.

Author
Nathan Baker
Version
$Id$
Attention
*
* APBS -- Adaptive Poisson-Boltzmann Solver
*
*  Nathan A. Baker (nathan.baker@pnnl.gov)
*  Pacific Northwest National Laboratory
*
*  Additional contributing authors listed in the code documentation.
*
* Copyright (c) 2010-2012 Battelle Memorial Institute. Developed at the
* Pacific Northwest National Laboratory, operated by Battelle Memorial
* Institute, Pacific Northwest Division for the U.S. Department of Energy.
*
* Portions Copyright (c) 2002-2010, Washington University in St. Louis.
* Portions Copyright (c) 2002-2010, 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 the developer 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
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Definition in file vopot.h.