TorCoor.c File Reference

Calculate cartesian coordinates from torsion angle. More...

#include <math.h>
#include <stdio.h>
#include "MathType.h"
#include "SysDefs.h"

Go to the source code of this file.

Macros
#define	ETA   (1.07e-7)

Functions
BOOL	blTorToCoor (VEC3F ant1, VEC3F ant2, VEC3F ant3, REAL bond, REAL theta, REAL torsion, VEC3F *coords)

Detailed Description

Calculate cartesian coordinates from torsion angle.

Version

V1.1

Date

07.07.14

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1989-2014

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:

Definition in file TorCoor.c.

Macro Definition Documentation

#define ETA   (1.07e-7)

Definition at line 71 of file TorCoor.c.

Function Documentation

BOOL blTorToCoor	(	VEC3F	ant1,
		VEC3F	ant2,
		VEC3F	ant3,
		REAL	bond,
		REAL	theta,
		REAL	torsion,
		VEC3F *	coords
	)

Parameters

[in]	ant1	First antecedent atom coordinates
[in]	ant2	Second antecedent atom coordinates
[in]	ant3	Third antecedent atom coordinates
[in]	bond	Bond length from ant3 to new atom
[in]	theta	Bond angle ant2-ant3-new
[in]	torsion	Torsion angle ant1-ant2-ant3-new
[out]	*coords	Coordinates of new atom

Returns

TRUE if distance between atoms 2 and 3 is < ETA (1.07e-7)

Calculates cartesian coordinates for an atom given the coordinates of three antecedant atoms and the bond length, angle and torsion angle

• 08.07.96 Original By: ACRM based on earlier FORTRAN code
• 07.07.14 Use bl prefix for functions By: CTP

Definition at line 104 of file TorCoor.c.