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vatom.h File Reference

Contains declarations for class Vatom. More...

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

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Data Structures

struct  sVatom
 Contains public data members for Vatom class/module. More...


Typedefs

typedef sVatom Vatom
 Declaration of the Vatom class as the Vatom structure.


Functions

double * Vatom_getPosition (Vatom *thee)
 Get atomic position.

void Vatom_setRadius (Vatom *thee, double radius)
 Set atomic radius.

double Vatom_getRadius (Vatom *thee)
 Get atomic position.

void Vatom_setPartID (Vatom *thee, int partID)
 Set partition ID.

double Vatom_getPartID (Vatom *thee)
 Get partition ID.

void Vatom_setAtomID (Vatom *thee, int id)
 Set atom ID.

double Vatom_getAtomID (Vatom *thee)
 Get atom ID.

void Vatom_setCharge (Vatom *thee, double charge)
 Set atomic charge.

double Vatom_getCharge (Vatom *thee)
 Get atomic charge.

void Vatom_setEpsilon (Vatom *thee, double epsilon)
 Set atomic epsilon.

double Vatom_getEpsilon (Vatom *thee)
 Get atomic epsilon.

unsigned long int Vatom_memChk (Vatom *thee)
 Return the memory used by this structure (and its contents) in bytes.

void Vatom_setResName (Vatom *thee, char resName[VMAX_RECLEN])
 Set residue name.

void Vatom_setAtomName (Vatom *thee, char atomName[VMAX_RECLEN])
 Set atom name.

void Vatom_getResName (Vatom *thee, char resName[VMAX_RECLEN])
 Retrieve residue name.

void Vatom_getAtomName (Vatom *thee, char atomName[VMAX_RECLEN])
 Retrieve atom name.

VatomVatom_ctor ()
 Constructor for the Vatom class.

int Vatom_ctor2 (Vatom *thee)
 FORTRAN stub constructor for the Vatom class.

void Vatom_dtor (Vatom **thee)
 Object destructor.

void Vatom_dtor2 (Vatom *thee)
 FORTRAN stub object destructor.

void Vatom_setPosition (Vatom *thee, double position[3])
 Set the atomic position.

void Vatom_copyTo (Vatom *thee, Vatom *dest)
 Copy information to another atom.

void Vatom_copyFrom (Vatom *thee, Vatom *src)
 Copy information to another atom.


Detailed Description

Contains declarations for class Vatom.

Version:
Id
vatom.h 1046 2007-01-02 16:58:40Z 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
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