SetChi.c File Reference

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

Go to the source code of this file.

Functions
void	blSetChi (PDB *pdb, PDB *next, REAL chi, int type)

Detailed Description

Version

V1.3

Date

07.07.14

Copyright

(c) UCL / Dr. Andrew C. R. Martin, University of Reading, 2002-14

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:

• V1.1 01.03.94
• V1.2 27.02.98 Removed unreachable break from switch()
• V1.3 07.07.14 Use bl prefix for functions By: CTP

Definition in file SetChi.c.

Function Documentation

void blSetChi	(	PDB *	pdb,
		PDB *	next,
		REAL	chi,
		int	type
	)

Parameters

[in,out]	*pdb	PDB linked list to change
[in]	*next	If NULL, move all atoms in the linked list from the last atom in the torsion. Otherwise move atoms up to (but not including) next. Normally this would be the start of the next residue.
[in]	chi	Sidechain chi angle to set
[in]	type	Torsion angle to set (as defined below)

Sets a sidechain torsion angle in a pdb linked list. The routine assumes standard atom ordering: N,CA,C,O,s/c with standard order in the s/c.

The type input parameter is defined as follows:

     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
• 26.08.14 Removed unused 'one' variable

Definition at line 119 of file SetChi.c.