FitCaCbPDB.c File Reference

Fit two PDB linked lists. Also a weighted fit and support routines. More...

#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "MathType.h"
#include "SysDefs.h"
#include "macros.h"
#include "fit.h"
#include "pdb.h"

Go to the source code of this file.

Functions
BOOL	blFitCaCbPDB (PDB *ref_pdb, PDB *fit_pdb, REAL rm[3][3])

Detailed Description

Fit two PDB linked lists. Also a weighted fit and support routines.

Version

V1.4

Date

07.07.14

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1993-6

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:

Usage:

Revision History:

• V1.0 01.03.94 Original release
• V1.1 11.03.94 Fixed bug in calls to matfit(). Had not been changed to reflect modification in MatMult3_33().
• V1.2 14.03.94 Fixed FitPDB(); wasn't filling in the output matrix
• V1.3 14.03.96 Added FitCaPDB() Changed FitPDB() and FitCaCbPDB() to use ApplyMatrixPDB() rather than RotatePDB() since the PDB linked lists are already at the origin
• V1.4 07.07.14 Use bl prefix for functions. By: CTP

Definition in file FitCaCbPDB.c.

Function Documentation

BOOL blFitCaCbPDB	(	PDB *	ref_pdb,
		PDB *	fit_pdb,
		REAL	rm[3][3]
	)

Parameters

[in]	*ref_pdb	Reference PDB linked list
[in,out]	*fit_pdb	PDB linked list to be fitted
[out]	rm	Rotation matrix

Returns

Success

Does a weigthed fitting of 2 PDB linked lists. The CA and CB are given a weight of 1.0 while the other atoms are given a weight of 1.0/natom in the residue. Thus for N,CA,C,CB backbone only, this will be N and C with weights of 0.25

• 21.06.93 Original By: ACRM
• 22.06.93 Added i increment (!). Corrected return of rm
• 11.03.94 Changed call to matfit(). Corrected to normal matrix.
• 15.03.94 Defines the rotation matrix locally and only copies for output if rm is not NULL
• 14.03.96 Changed to use ApplyMatrixPDB() rather than RotatePDB() since we are already at the origin
• 07.07.14 Use bl prefix for functions By: CTP

Definition at line 122 of file FitCaCbPDB.c.