AddNTerHs.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.

Functions
int	blAddNTerHs (PDB **ppdb, BOOL Charmm)

Detailed Description

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

Version

V1.11

Date

23.06.15

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1994-2014

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:

int AddNTerHs(PDB **ppdb, BOOL Charmm)

This routine is used to generate a set of N-terminal hydrogens. By default GROMOS naming is used; the Charmm flag changes this to Charmm format in which case an extra NTER residue will be created. Any pre-existing backbone H will be removed. Typically this routine would be called after calling HAddPDB()

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 30.05.02 Changed PDB field from 'junk' to 'record_type'
• V1.5 06.02.03 Handles atnam_raw
• V1.6 03.06.05 Handles altpos
• V1.7 04.02.14 Use CHAINMATCH By: CTP
• V1.8 07.07.14 Use bl prefix for functions By: CTP
• V1.9 17.02.15 Handles element and segid By: ACRM
• V1.10 05.03.15 Replaced blFindEndPDB() with blFindNextResidue()
• V1.11 23.06.15 Added CLEAR_PDB() calls

Definition in file AddNTerHs.c.

Function Documentation

int blAddNTerHs	(	PDB **	ppdb,
		BOOL	Charmm
	)

Parameters

[in,out]	**ppdb	Pointer to pointer to PDB linked list
[in]	Charmm	Do Charmm style Nter

Returns

Number of hydrogens added

Adds hydrogens onto the N-termini

• 23.08.94 Original By: ACRM
• 04.02.14 Use CHAINMATCH By: CTP
• 07.07.14 Use bl prefix for functions By: CTP
• 23.06.15 Added CLEAR_PDB() calls By: ACRM

Definition at line 123 of file AddNTerHs.c.