CalcTetraHCoords.c File Reference

Routines to add N-terminal hydrogens and C-terminal oxygens. More...

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

Go to the source code of this file.

Macros
#define	MAXBUFF   160

Functions
int	blCalcTetraHCoords (PDB *nter, COOR *coor)

Detailed Description

Routines to add N-terminal hydrogens and C-terminal oxygens.

Version

V1.6

Date

05.03.15

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1994-2015

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:

int CalcTetraHCoords(PDB *nter, COOR *coor)

Calculate the coordinates for 3 tetrahedral hydrogens given a pointer to the residue onto which they are to be added. Normally called from AddNTerHs()

Revision History:

• V1.0 24.08.94 Original By: ACRM
• V1.1 05.10.94 Removed unused variables
• V1.2 12.11.96 If any of the antecedant coordinates are undefined, set the terminal oxygen to NULL coordinates
• V1.3 13.11.96 Also checks for missing CA,C and O1 records
• V1.4 20.03.14 Updated error message for CalcTetraHCoords(). By: CTP
• V1.5 07.07.14 Use bl prefix for functions By: CTP
• V1.6 05.03.15 Replaced blFindEndPDB() with blFindNextResidue()

Definition in file CalcTetraHCoords.c.

Macro Definition Documentation

#define MAXBUFF   160

Definition at line 88 of file CalcTetraHCoords.c.

Function Documentation

int blCalcTetraHCoords	(	PDB *	nter,
		COOR *	coor
	)

Parameters

[in]	*nter	Pointer to the N-terminus
[out]	*coor	Array of hydrogen coordinates

Returns

Number of hydrogens calculated (3) 0 if antecedant atoms missing

Calculates coordinates for the extra hydrogens.

• 23.08.94 Original By: ACRM
• 20.03.14 Updated error message. By: CTP
• 07.07.14 Use bl prefix for functions By: CTP
• 26.08.14 Removed unused r21 By: ACRM
• 05.03.15 Replaced blFindEndPDB() with blFindNextResidue()
• 20.03.15 No longer prints a message on not finding atoms

Definition at line 117 of file CalcTetraHCoords.c.