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ionlist.h File Reference

Data members and function declarations for class ionlist. More...

#include "isim/various.h"
#include "maloc/maloc.h"

Go to the source code of this file.

Compounds
struct	ionlist
	Class for ion representation. More...
Defines
#define	_IONLIST_H_   1
	Environment variable for 'ionlist.h'.
Typedefs
typedef ionlist	ionlist
Functions
ionlist *	ionlist_ctor ()
	Constructor for the ionlist object. More...
void	ionlist_dtor (ionlist *thee)
	Destructor for the ionlist object. More...
void	ionlist_delete_one (ionlist *thee, int pos, double *xyz)
	Delete one specified ion and modify coordinates array correspondingly. More...
void	ionlist_add_ion (ionlist *thee, double *xyz)
	Add one ion and modify coordinates array correspondingly. More...
double	ionlist_get_exmu (ionlist *thee, int types, int which)
	Get the actual concentration-dependent value of the excess chemical potential for arbitrary systems. More...
double	ionlist_get_guess (ionlist *thee, double vconc)
	Get a concentration-dependent guess of the excess chemical potential within parametrization. More...
int	ionlist_creadin (ionlist *thee, double *conclist)
	Scans the guess-file for excess chemical potentials (parametrization mode). More...

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Detailed Description

Data members and function declarations for class ionlist.

Low level file (no conceptual dependencies)

Version:

Id:

ionlist.h,v 1.4 2002/05/18 00:03:53 apbs Exp

Author:

Andreas Vitalis

Attention:

 *
 * ISIM (simulation of explicit ions in the GCE)
 *
 * 
 * Dept. of Chemistry and Biochemistry
 * University of California, San Diego
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 1999-2002. The Regents of the University of California 
 *                          (Regents).  All Rights Reserved.
 *
 * Permission to use, copy, modify, and distribute this software and its
 * documentation for educational, research, and not-for-profit purposes,
 * without fee and without a signed licensing agreement, is hereby granted,
 * provided that the above copyright notice, this paragraph and the
 * following two paragraphs appear in all copies, modifications, and
 * distributions.
 *
 * IN NO EVENT SHALL REGENTS BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT,
 * SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS,
 * ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF
 * REGENTS HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 *
 * REGENTS SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT
 * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A
 * PARTICULAR PURPOSE.  THE SOFTWARE AND ACCOMPANYING DOCUMENTATION, IF
 * ANY, PROVIDED HEREUNDER IS PROVIDED "AS IS".  REGENTS HAS NO OBLIGATION
 * TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR
 * MODIFICATIONS.
 *
 * 

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