BuildAtomNeighbourPDBList.c File Reference

Build a new PDB linked list containing atos within a given distance of a specified residue. More...

#include <stdlib.h>
#include "pdb.h"
#include "macros.h"

Go to the source code of this file.

Functions
PDB *	blBuildAtomNeighbourPDBListAsCopy (PDB *pdb, PDB *pRes, REAL NeighbDist)

Detailed Description

Build a new PDB linked list containing atos within a given distance of a specified residue.

Version

V1.4

Date

19.08.14

Copyright

(c) Dr. Andrew C. R. Martin, UCL, 1996-2014

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:

Revision History:

• V1.0 27.08.96 Original By: ACRM
• V1.1 17.11.05 Fixed freed memory access
• V1.2 08.11.07 Moved out of mutmodel. Added check on memory allocation. Uses occ rather than BVal as a flag
• V1.3 07.07.14 Use bl prefix for functions By: CTP
• V1.4 19.08.14 Renamed blBuildAtomNeighbourPDBListAsCopy to blBuildAtomNeighbourPDBListAsCopy() By: CTP

Definition in file BuildAtomNeighbourPDBList.c.

Function Documentation

PDB* blBuildAtomNeighbourPDBListAsCopy	(	PDB *	pdb,
		PDB *	pRes,
		REAL	NeighbDist
	)

Parameters

[in]	*pdb	PDB linked list of whole structure
[in]	*pRes	Pointer to start of residue of interest (may be in a separate linked list providing it's in the same coordinate frame)
[in]	NeighbDist	Cutoff neighbour distance

Returns

PDB linked list of atoms within cutoff distance of the residue of interest. (NULL if allocations failed)

Builds a PDB linked list of atoms neighbouring those in a specified residue. The input list is unmodified.

• 27.08.96 Original By: ACRM
• 17.11.05 Fixed freed memory access
• 08.11.07 Moved out of mutmodel. Added check on memory allocation. Uses occ rather than BVal as a flag MOVED FROM MUTMODEL
• 07.07.14 Use bl prefix for functions By: CTP
• 19.08.14 Renamed function to blBuildAtomNeighbourPDBListAsCopy() By: CTP

Definition at line 113 of file BuildAtomNeighbourPDBList.c.