CalcRMSPDB.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
REAL	blCalcRMSPDB (PDB *pdb1, PDB *pdb2)

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 CalcRMSPDB.c.

Function Documentation

REAL blCalcRMSPDB	(	PDB *	pdb1,
		PDB *	pdb2
	)

Parameters

[in]	*pdb1	First PDB linked list
[in]	*pdb2	Second PDB linked list

Returns

RMS deviation

Calculate the RMS deviation between two fitted PDB linked lists. No fitting is done. The two lists must contain equivalent structures (same atom types in same order). No checks are made on this.

• 11.03.94 Original By: ACRM
• 07.07.14 Use bl prefix for functions By: CTP

Definition at line 110 of file CalcRMSPDB.c.