APBS  1.5
vatom.h File Reference

Contains declarations for class Vatom. More...

#include "apbscfg.h"
#include "maloc/maloc.h"
#include "generic/vhal.h"
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Data Structures

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

Macros

#define VMAX_RECLEN   64
 Residue name length. More...
 

Typedefs

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

Functions

VEXTERNC double * Vatom_getPosition (Vatom *thee)
 Get atomic position. More...
 
VEXTERNC void Vatom_setRadius (Vatom *thee, double radius)
 Set atomic radius. More...
 
VEXTERNC double Vatom_getRadius (Vatom *thee)
 Get atomic position. More...
 
VEXTERNC void Vatom_setPartID (Vatom *thee, int partID)
 Set partition ID. More...
 
VEXTERNC double Vatom_getPartID (Vatom *thee)
 Get partition ID. More...
 
VEXTERNC void Vatom_setAtomID (Vatom *thee, int id)
 Set atom ID. More...
 
VEXTERNC double Vatom_getAtomID (Vatom *thee)
 Get atom ID. More...
 
VEXTERNC void Vatom_setCharge (Vatom *thee, double charge)
 Set atomic charge. More...
 
VEXTERNC double Vatom_getCharge (Vatom *thee)
 Get atomic charge. More...
 
VEXTERNC void Vatom_setEpsilon (Vatom *thee, double epsilon)
 Set atomic epsilon. More...
 
VEXTERNC double Vatom_getEpsilon (Vatom *thee)
 Get atomic epsilon. More...
 
VEXTERNC unsigned long int Vatom_memChk (Vatom *thee)
 Return the memory used by this structure (and its contents) in bytes. More...
 
VEXTERNC void Vatom_setResName (Vatom *thee, char resName[VMAX_RECLEN])
 Set residue name. More...
 
VEXTERNC void Vatom_setAtomName (Vatom *thee, char atomName[VMAX_RECLEN])
 Set atom name. More...
 
VEXTERNC void Vatom_getResName (Vatom *thee, char resName[VMAX_RECLEN])
 Retrieve residue name. More...
 
VEXTERNC void Vatom_getAtomName (Vatom *thee, char atomName[VMAX_RECLEN])
 Retrieve atom name. More...
 
VEXTERNC VatomVatom_ctor ()
 Constructor for the Vatom class. More...
 
VEXTERNC int Vatom_ctor2 (Vatom *thee)
 FORTRAN stub constructor for the Vatom class. More...
 
VEXTERNC void Vatom_dtor (Vatom **thee)
 Object destructor. More...
 
VEXTERNC void Vatom_dtor2 (Vatom *thee)
 FORTRAN stub object destructor. More...
 
VEXTERNC void Vatom_setPosition (Vatom *thee, double position[3])
 Set the atomic position. More...
 
VEXTERNC void Vatom_copyTo (Vatom *thee, Vatom *dest)
 Copy information to another atom. More...
 
VEXTERNC void Vatom_copyFrom (Vatom *thee, Vatom *src)
 Copy information to another atom. More...
 

Detailed Description

Contains declarations for class Vatom.

Version
$Id$
Author
Nathan A. Baker
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) 2010-2014 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
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
* ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
* LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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Definition in file vatom.h.