CalcChiPDB.c File Reference

Perform calculations on PDB linked list. More...

#include <math.h>
#include "MathType.h"
#include "macros.h"
#include "pdb.h"
#include "angle.h"

Go to the source code of this file.

Functions
REAL	blCalcChi (PDB *pdb, int type)

Detailed Description

Perform calculations on PDB linked list.

Version

V1.3

Date

14.12.16

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1993-2016

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 22.02.94 Original
• V1.1 27.02.98 Removed unreachable break from switch()
• V1.2 07.07.14 Use bl prefix for functions By: CTP
• V1.3 14.12.16 blCalcChi() now checks that all atoms found By: ACRM

Definition in file CalcChiPDB.c.

Function Documentation

REAL blCalcChi	(	PDB *	pdb,
		int	type
	)

Parameters

[in]	*pdb	PDB linked list
[in]	type	Torsion type (see below)

Returns

Torsion angle

Calculates a sidechain torsion angle from a pdb linked list. The atoms to be included in the calculation are specified by type.

     type     Atom names        Sequential atom numbers
     --------------------------------------------------
     0        N,  CA, CB, XG    (0 - 1 - 4 - 5)
     1        CA, CB, XG, XD    (1 - 4 - 5 - 6)
     2        CB, XG, XD, XE    (4 - 5 - 6 - 7)
     3        XG, XD, XE, XZ    (5 - 6 - 7 - 8)

• 13.05.92 Original
• 27.02.98 Removed unreachable break from switch()
• 07.07.14 Use bl prefix for functions By: CTP
• 14.12.16 Added check that all atoms are found Returns 9999.0 if any atom not found By: ACRM

Definition at line 111 of file CalcChiPDB.c.