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valist.h File Reference

Contains declarations for class Valist. More...

#include "maloc/maloc.h"
#include "apbs/vhal.h"
#include "apbs/vatom.h"
#include "apbs/vparam.h"

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Data Structures

struct  sValist
 Container class for list of atom objects. More...


Typedefs

typedef sValist Valist
 Declaration of the Valist class as the Valist structure.


Functions

VatomValist_getAtomList (Valist *thee)
 Get actual array of atom objects from the list.

double Valist_getCenterX (Valist *thee)
 Get x-coordinate of molecule center.

double Valist_getCenterY (Valist *thee)
 Get y-coordinate of molecule center.

double Valist_getCenterZ (Valist *thee)
 Get z-coordinate of molecule center.

int Valist_getNumberAtoms (Valist *thee)
 Get number of atoms in the list.

VatomValist_getAtom (Valist *thee, int i)
 Get pointer to particular atom in list.

int Valist_memChk (Valist *thee)
 Get total memory allocated for this object and its members.

ValistValist_ctor ()
 Construct the atom list object.

int Valist_ctor2 (Valist *thee)
 FORTRAN stub to construct the atom list object.

void Valist_dtor (Valist **thee)
 Destroys atom list object.

void Valist_dtor2 (Valist *thee)
 FORTRAN stub to destroy atom list object.

int Valist_readPQR (Valist *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Fill atom list with information from a PQR file.

int Valist_readPDB (Valist *thee, Vparam *param, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Fill atom list with information from a PDB file.

void Valist_buildMesh (Valist *thee, double size, const char *iodev, const char *iofmt, const char *thost, const char *fname)
 Build rectangular prismatic finite element mesh which surrounds molecule contained in Valist object.


Detailed Description

Contains declarations for class Valist.

Version:
Id:
valist.h,v 2.19 2004/01/19 21:01:37 apbs Exp
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) 2002-2004.  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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