FitCaPDB.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	blFitCaPDB (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

V1.6

Date

19.08.14

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1993-2009

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 28.01.09 Initialize RetVal - this randomly worked in 32bit but broke in 64bit
• V1.5 07.07.14 Use bl prefix for functions By: CTP
• V1.6 19.08.14 Fixed calls to renamed function: blSelectAtomsPDBAsCopy() By: CTP

Definition in file FitCaPDB.c.

Function Documentation

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

Parameters

[in]	*ref_pdb	Reference PDB linked list
[in,out]	*fit_pdb	Mobile PDB linked list
[out]	rm	Rotation matrix (May be input as NULL).

Returns

Success

Fits two PDB linked lists using only the CA atoms.

Actually fits fit_pdb onto ref_pdb and also returns the rotation matrix. This may be NULL if these data are not required.

• 14.03.96 Original based on FitPDB() By: ACRM
• 28.01.09 Initialize RetVal to TRUE!
• 07.07.14 Use bl prefix for functions By: CTP
• 19.08.14 Added AsCopy suffix to calls to blSelectAtomsPDB() By: CTP

Definition at line 117 of file FitCaPDB.c.