KillPDB.c File Reference

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

Go to the source code of this file.

Functions
PDB *	blDeleteAtomRangePDB (PDB *pdb, PDB *start, PDB *stop)
PDB *	blDeleteAtomPDB (PDB *pdb, PDB *atom)
PDB *	blKillPDB (PDB *pdb, PDB *prev)
PDB *	blDeleteResiduePDB (PDB **pPDB, PDB *res)

Detailed Description

Version

V1.12

Date

30.09.17

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1992-2017

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 22.02.94 Original release
• V1.1 23.05.94 Added FindNextChainPDB()
• V1.2 05.10.94 KillSidechain() uses BOOL rather than int
• V1.3 24.07.95 Added TermPDB()
• V1.4 25.07.95 Added GetPDBChainLabels()
• V1.5 26.09.95 Fixed bug in TermPDB()
• V1.6 12.10.95 Added DupePDB(), CopyPDBCoords()
• V1.7 23.10.95 Moved FindResidueSpec() to ParseRes.c
• V1.8 10.01.96 Added ExtractZonePDB()
• V1.9 14.03.96 Added FindAtomInRes()
• V1.10 08.10.99 Initialised some variables
• V1.11 07.07.14 Use bl prefix for functions By: CTP
• V1.12 30.09.17 Added vlDeleteResiduePDB() By: ACRM

Definition in file KillPDB.c.

Function Documentation

PDB* blDeleteAtomPDB	(	PDB *	pdb,
		PDB *	atom
	)

Parameters

[in]	*pdb	Start of PDB linked list
[in]	*atom	Atom to delete

Returns

New start of PDB linked list

Deletes an atom from the PDB linked list. Should be called as pdb=blDeleteAtomPDB(pdb, atom); to allow for the first atom in the linked list being deleted.

Returns NULL of all atoms have been deleted. Returns the input pdb linked list unmodified if the atom isn't found.

• 17.03.15 Original By: ACRM

Definition at line 173 of file KillPDB.c.

PDB* blDeleteAtomRangePDB	(	PDB *	pdb,
		PDB *	start,
		PDB *	stop
	)

Parameters

[in]	*pdb	Start of PDB linked list
[in]	*start	First atom to delete
[in]	*stop	Atom after the one to be deleted

Returns

New start of linked list

Deletes a range of atoms from the linked list re-linking the list and returning the new start of the list (in case the first atom has been deleted)

• 17.03.15 Original By: ACRM

Definition at line 122 of file KillPDB.c.

PDB* blDeleteResiduePDB	(	PDB **	pPDB,
		PDB *	res
	)

Parameters

[in,out]	*pPDB	Pointer to pointer to start of PDB linked list
[in]	*res	Pointer to residue to be removed

Returns

Next residue in PDB linked list

Remove a residue from the PDB linked list and re-link correctly. Returns the next item in the list, so will be NULL when the last residue has been deleted.

• 30.09.17 Original

Definition at line 245 of file KillPDB.c.

PDB* blKillPDB	(	PDB *	pdb,
		PDB *	prev
	)

Parameters

[in]	*pdb	Pointer to item in PDB linked list to be removed
[in]	*prev	Pointer to previous item in linked list

Returns

Next item in PDB linked list

Kill an item in the PDB linked list and re-link correctly. Returns the next item in the list, so will be NULL when the last item in the list is killed.

• 12.05.92 Original
• 11.03.94 Now handles prev==NULL to delete first item in a list
• 07.07.14 Use bl prefix for functions By: CTP
• 16.03.15 Checks and removes any CONECT data By: ACRM

Definition at line 214 of file KillPDB.c.