Data Structures | Defines | Typedefs | Functions

src/generic/apbs/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...

Defines

#define VMAX_RECLEN   64
 Residue name length.

Typedefs

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

Functions

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

Detailed Description

Contains declarations for class Vatom.

Version:
Id:
vatom.h 1565 2010-03-07 16:06:27Z sobolevnrm
Author:
Nathan A. Baker
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (nathan.baker@pnl.gov)
 * Pacific Northwest National Laboratory
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2010, Pacific Northwest National Laboratory.  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 Washington University in St. Louis 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
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 * 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
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Definition in file vatom.h.