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vclist.h File Reference

Contains declarations for class Vclist. More...

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

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Data Structures

struct  sVclist
 Atom cell list. More...

struct  sVclistCell
 Atom cell list cell. More...


Typedefs

typedef enum eVclist_DomainMode Vclist_DomainMode
 Declaration of Vclist_DomainMode enumeration type.

typedef sVclistCell VclistCell
 Declaration of the VclistCell class as the VclistCell structure.

typedef sVclist Vclist
 Declaration of the Vclist class as the Vclist structure.


Enumerations

enum  eVclist_DomainMode {
  CLIST_AUTO_DOMAIN,
  CLIST_MANUAL_DOMAIN
}
 Atom cell list domain setup mode. More...


Functions

unsigned long int Vclist_memChk (Vclist *thee)
 Get number of bytes in this object and its members.

double Vclist_maxRadius (Vclist *thee)
 Get the max probe radius value (in A) the cell list was constructed with.

VclistVclist_ctor (Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])
 Construct the cell list object.

int Vclist_ctor2 (Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])
 FORTRAN stub to construct the cell list object.

void Vclist_dtor (Vclist **thee)
 Destroy object.

void Vclist_dtor2 (Vclist *thee)
 FORTRAN stub to destroy object.

VclistCellVclist_getCell (Vclist *thee, double position[VAPBS_DIM])
 Return cell corresponding to specified position or return VNULL.

VclistCellVclistCell_ctor (int natoms)
 Allocate and construct a cell list cell object.

int VclistCell_ctor2 (VclistCell *thee, int natoms)
 Construct a cell list object.

void VclistCell_dtor (VclistCell **thee)
 Destroy object.

void VclistCell_dtor2 (VclistCell *thee)
 FORTRAN stub to destroy object.


Detailed Description

Contains declarations for class Vclist.

Version:
Id
vclist.h 1033 2006-12-29 17:08:22Z sobolevnrm
Author:
Nathan A. Baker
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.
 *
 * APBS is distributed in the hope that it will be useful,
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 * 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
 *
 * 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
 * In addition, as a special exception, the copyright holders of APBS
 * give you permission to combine the APBS program with free software
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