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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
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:

Definition in file AddNTerHs.c.

Function Documentation

int blAddNTerHs ( PDB **  ppdb,
BOOL  Charmm 
)
Parameters
[in,out]**ppdbPointer to pointer to PDB linked list
[in]CharmmDo 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.