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FixCterPDB.c File Reference

Routine to add 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

BOOL blFixCterPDB (PDB *pdb, int style)
 

Detailed Description

Routine to add C-terminal oxygens.

Version
V1.10
Date
05.03.15
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:

BOOL FixCterPDB(PDB *pdb, int style)

Renames Cter oxygens in the required style (CTER_STYLE_STD, CTER_STYLE_GROMOS or CTER_STYLE_CHARMM) and generates a second oxygen if required. If the style is CHARMM an extra CTER residue will be created. Input may be in any of the 3 styles.

Revision History:

Definition in file FixCterPDB.c.

Macro Definition Documentation

#define MAXBUFF   160

Definition at line 96 of file FixCterPDB.c.

Function Documentation

BOOL blFixCterPDB ( PDB pdb,
int  style 
)
Parameters
[in,out]*pdbPDB linked list to modify
[in]styleCTER_STYLE_STD, CTER_STYLE_GROMOS or CTER_STYLE_CHARMM
Returns
Memory allocation OK?

Renames C-ter atoms in required style and calls CalcCterCoords() as required to calculate coordinates ans splices them in. The input PDB linked list may have standard, CHARMM or GROMOS style.

  • 24.08.94 Original By: ACRM
  • 05.10.94 Removed unused variables
  • 12.11.96 If any of the antecedant coordinates are undefined, set the terminal oxygen to NULL coordinates
  • 13.11.96 Added check on finding CA,C and O1 If no C or O1 present, OXT not added
  • 06.02.03 Handles atnam_raw
  • 03.06.05 Handles altpos
  • 04.02.14 Use CHAINMATCH By: CTP
  • 07.07.14 Use bl prefix for functions By: CTP
  • 17.02.15 Checks INIT() succeeded By: ACRM
  • 25.02.15 Ensures terminal oxygens are only added to amino acids not HETATM groups
  • 05.03.15 Replaced blFindEndPDB() with blFindNextResidue()

Definition at line 138 of file FixCterPDB.c.