Perform least squares fitting of coordinate sets. More...

#include <math.h>
#include <stdio.h>
#include "MathType.h"
#include "fit.h"
#include "macros.h"

Macros
#define	SMALL 1.0e-20 /* Convergence cutoffs */

#define	SMALSN 1.0e-10

Functions
BOOL	blMatfit (COOR x1, COOR x2, REAL rm[3][3], int n, REAL *wt1, BOOL column)

Detailed Description

Perform least squares fitting of coordinate sets.

Version: V1.7

Date: 17.07.14

Copyright: (c) UCL / Dr. Andrew C. R. Martin 1993-2014

Author: Dr. Andrew C. R. Martin

: Institute of Structural & Molecular Biology, University College London, Gower Street, London. WC1E 6BT.

: andre.nosp@m.w@bi.nosp@m.oinf..nosp@m.org..nosp@m.uk andre.nosp@m.w.ma.nosp@m.rtin@.nosp@m.ucl..nosp@m.ac.uk

This code is NOT IN THE PUBLIC DOMAIN, but it may be copied according to the conditions laid out in the accompanying file COPYING.DOC.

The code may be modified as required, but any modifications must be documented so that the person responsible can be identified.

The code may not be sold commercially or included as part of a commercial product except as described in the file COPYING.DOC.

Description:

This code performs least squares fitting of two coordinate set using the method of McLachlan as modified by Sutcliffe.

Usage:

Passed two coordinate arrays both centred around the origin and, optionally, an array of weights, returns a rotation matrix.

Revision History:

V1.0 04.02.91 Original
V1.1 01.06.92 ANSIed and static'd
V1.2 08.12.92 Changed abs() to ABS() using macros.h. Includes stdio.h
V1.3 11.02.94 Changed column flag to BOOL
V1.4 03.06.97 Corrected documentation
V1.5 03.04.09 Initialize clep in qikfit() By: CTP
V1.6 07.07.14 Use bl prefix for functions By: CTP
V1.7 17.07.14 Removed unused varables By: ACRM

Definition in file fit.c.

Macro Definition Documentation

#define SMALL 1.0e-20 /* Convergence cutoffs */

Definition at line 86 of file fit.c.

#define SMALSN 1.0e-10

Definition at line 87 of file fit.c.

Function Documentation

BOOL blMatfit	(	COOR *	x1,
		COOR *	x2,
		REAL	rm[3][3],
		int	n,
		REAL *	wt1,
		BOOL	column
	)

Parameters

[in]	*x1	First (fixed) array of coordinates
[in]	*x2	Second (mobile) array of coordinates
[in]	n	Number of coordinates
[in]	*wt1	Weight array or NULL
[in]	column	TRUE: Output a column-wise matrix (as used by FRODO) FALSE: Output a standard row-wise matrix.
[out]	rm	Returned rotation matrix

Returns: TRUE: success FALSE: error

Fit coordinate array x2 to x1 both centred around the origin and of length n. Optionally weighted with the wt1 array if wt1 is not NULL. If column is set the matrix will be returned column-wise rather than row-wise.

04.02.91 Original based on code by Mike Sutcliffe
01.06.92 ANSIed & doc'd
17.06.93 various changes for release (including parameters)
11.03.94 column changed to BOOL
25.11.02 Corrected header!
07.07.14 Use bl prefix for functions By: CTP

Definition at line 128 of file fit.c.