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energy.h File Reference

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

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

Go to the source code of this file.

Compounds
struct	energy
	Class, which unites various energy variables. More...
Defines
#define	_ENERGY_H_   1
	Environment variable for 'energy.h'.
Typedefs
typedef energy	energy
Functions
energy *	energy_ctor ()
	Constructor for the energy object. More...
void	energy_dtor (energy *thee)
	Destructor for the energy object. More...
void	energy_all_interactions (energy *thee, ionlist *ions, int types)
	Calculate the total sum of pair interactions for all ions specified in an array of ionlists. More...
double	energy_all_interactions2 (energy *thee, ionlist *ions, int types, double *siasnew[], double *eiasnew[], double *coordsnew[])
	Calculate the total sum of pair interactions for all ions specified in an array of ionlists working on temporary/VEXTERNCal arrays. More...
void	energy_added_ion (energy *thee, ionlist *ions, int types, int type, double *xyz, double *siasnew[], double *eiasnew[])
	Calculate the energy for adding an ion with specified type and coordinates. More...
void	energy_deleted_ion (energy *thee, ionlist *ions, int types, int type, int pos, double *xyz, double *siasnew[], double *eiasnew[])
	Calculate the energy change for deletion of an ion with specified type and former coordinates. More...
void	energy_moved_ion (energy *thee, ionlist *ions, int types, double *oldxyz, int type, int pos, double *siasnew[], double *eiasnew[])
	Calculate the energy change for movement of an ion with specified type and old+new coordinates. More...
void	energy_some_interactions (energy *thee, ionlist *ions, int types, int type, int first, int last, double *siasnew[], double *eiasnew[], double *coordsnew[])
	Calculate the change in the total sum of pair interactions due to the movement of some ions of one specified type. More...
double	energy_get_pot (ionlist *ions, int types, double *xyz)
	Get value for electrostatic potential due to explicit ions at given point (takes no this/thee-pointer). More...
void	energy_update (energy *thee)
	Update energy variables (simply adds value stored in change variables 'DW...' to absolute values). More...

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Detailed Description

Data members and function declarations for class energy.

File depends on 'ionlist.h', since the functions' exclusive purpose is to calculate interactions based on explicit ions

Version:

Id:

energy.h,v 1.4 2002/04/24 21:08:56 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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