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analysis.h File Reference

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

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

Go to the source code of this file.

Compounds
struct	analysis
	Definition of analysis class. More...
Defines
#define	_ANALYSIS_H_   1
	Environment variable for 'analysis.h'.
Typedefs
typedef analysis	analysis
Functions
analysis *	analysis_ctor (char *inputpath, int len)
	Constructor for the analysis object. More...
void	analysis_dtor (analysis *thee, int len)
	Destructor for the analysis object. More...
int	sphere_grbuilder (analysis *thee, ssystem *kalle)
	Build a spherical, non-redundant grid. More...
int	cylinder_grbuilder (analysis *thee, ssystem *kalle)
	Build a cylindrical, non-redundant grid. More...
void	sphere_paircorr (analysis *thee, ssystem *kalle, int step)
	Get pair correlation functions for a spherical simulation system. More...
void	cylinder_paircorr (analysis *thee, ssystem *kalle, int step)
	Get pair correlation functions for a cylindrical simulation system. More...
int	sphere_get_gridpoint (double rad, double len, int res, double *xyz)
	Tool to get the nearest grid point (spherical grid) for a specified point. More...
int	cylinder_get_gridpoint (double rad, double len, int res, double *xyz)
	Tool to get the nearest grid point (cylindrical grid) for a specified point. More...
void	analysis_grpot (analysis *thee, ssystem *kalle, int step)
	Perform potential calculation on grid. More...
void	analysis_setup (analysis *thee, ssystem *kalle)
	Setup routine for assigning function pointers, transferring parameters and verifying user input in the log-file. More...
void	analysis_reset_files (analysis *thee)
	Little routine, which closes and re-opens important files. More...
void	analysis_kill_files (analysis *thee)
	Little routine, which kills certain files during parametrization. More...
void	analysis_make (analysis *thee, ssystem *kalle, int step)
	"Master" function. More...
char *	analysis_sysname (char *s, char *name, int nr, int max)
	Tool to get systematic filenames. More...
void	analysis_grdtor (analysis *thee, ssystem *kalle)
	Destructor for all grid-related arrays. More...
void	analysis_mmpaircorr (analysis *thee, ssystem *kalle, int step)
	Routine that calculates ion distribution functions around the macromolecule. More...

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Detailed Description

Data members and function declarations for class analysis.

Hierarchically this file is quite "on top", since it relies on 'ssystem.h'

Version:

Id:

analysis.h,v 1.7 2002/05/13 20:46:27 apbs Exp

Author:

Andreas Vitalis

Attention:

 *
 * ISIM (simulation of explicit ions in the GCE)
 *
 * 
 * Dept. of Chemistry and Biochemistry
 * University of California, San Diego
 *
 * 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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