atomtype.c File Reference

Set atom types in a PDB file. More...

#include "general.h"
#include "pdb.h"

Go to the source code of this file.

Macros
#define	MAXBUFF   240

Functions
STRINGLIST *	blSetPDBAtomTypes (PDB *pdb)

Detailed Description

Set atom types in a PDB file.

Version

V2.0

Date

22.07.15

Copyright

(c) Dr. Andrew C. R. Martin, UCL, 1999-2015

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:

This code sets atomtypes for PDB atoms. See pdb.h/ATOMTYPE_xxxx for the types

Usage:

Revision History:

• V1.0 23.03.99 Original By: ACRM
• V1.1 27.04.99 Fixes in SetPDBAtomTypesNSResidues() with O3* and P
• V1.2 18.06.99 Fixes in SetPDBAtomTypesNSResidues() BOOL return and force parameter
• V1.3 21.06.99 Fixes in SetPDBAtomTypesNSResidues() Force now for individual issues
• V1.4 06.09.99 Fixes in SetPDBAtomTypesNSResidues() Further simple check for nucleotides.
• V2.0 22.07.15 All force code etc removed - now returns a list of warnings

Definition in file atomtype.c.

Macro Definition Documentation

#define MAXBUFF   240

Definition at line 70 of file atomtype.c.

Function Documentation

STRINGLIST* blSetPDBAtomTypes

(

PDB *

pdb

)

Parameters

[in,out]

*pdb

PDB linked list

Returns

STRINGLIST of any warning messages NULL if all OK

• 21.07.15 Original By: ACRM

Definition at line 95 of file atomtype.c.