SelAtPDB.c File Reference

Select a subset of atom types from a PDB linked list. More...

#include <string.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "SysDefs.h"
#include "MathType.h"
#include "pdb.h"
#include "macros.h"

Go to the source code of this file.

Functions
PDB *	blSelectAtomsPDBAsCopy (PDB *pdbin, int nsel, char **sel, int *natom)

Detailed Description

Select a subset of atom types from a PDB linked list.

Version

V1.11

Date

19.04.15

Copyright

(c) UCL / Dr. Andrew C. R. Martin 1990-2015

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:

Usage:

pdbout = blSelectAtomsPDBAsCopy(pdbin,nsel,sel,natom)

This routine takes a linked list of type PDB and returns a list containing only those atom types specfied in the sel array.

Parameters

[in]	pdbin	Input list
[in]	nsel	Number of atom types to keep
[in]	sel	List of atom types to keep
[out]	natom	Number of atoms kept

Returns

PDB output list

To set up the list of atoms to keep, define an array of pointers to char: e.g. char *sel[10]

Then define the atoms in the list thus:

     SELECT(sel[0],"N   ");
     SELECT(sel[1],"CA  ");
     SELECT(sel[2],"C   ");
     SELECT(sel[3],"O   ");

The SELECT macro returns a character pointer which will be NULL if the allocation it performs fails.

N.B. The routines are non-destructive; i.e. the original PDB linked list is intact after the selection process

Revision History:

• V1.0 01.03.90 Original By: ACRM
• V1.1 28.03.90 Modified to match new version of pdb.h
• V1.2 24.05.90 Fixed so the variables passed in as sel[] don't have* to be 4 chars.
• V1.3 17.05.93 Modified for book. Returns BOOL.
• V1.4 09.07.93 Modified to return PDB pointer. Changed allocation scheme. Changed back to sel[] variables must be 4 chars.
• V1.5 01.11.94 Added HStripPDB()
• V1.6 26.07.95 Removed unused variables
• V1.7 16.10.96 Added SelectCaPDB()
• V1.8 04.02.09 SelectAtomsPDB(): Initialize q for fussy compliers
• V1.9 07.07.14 Use bl prefix for functions By: CTP
• V1.10 19.08.14 Renamed function to blSelectAtomsPDBAsCopy(). By: CTP
• V1.11 19.04.15 Added call to blCopyConect() By: ACRM

Definition in file SelAtPDB.c.

Function Documentation

PDB* blSelectAtomsPDBAsCopy	(	PDB *	pdbin,
		int	nsel,
		char **	sel,
		int *	natom
	)

Parameters

[in]	*pdbin	Input list
[in]	nsel	Number of atom types to keep
[in]	**sel	List of atom types to keep
[out]	*natom	Number of atoms kept

Returns

Output list

Take a PDB linked list and returns a list containing only those atom types specified in the sel array.

To set up the list of atoms to keep, define an array of pointers to char: e.g. char *sel[10] Then define the atoms in the list thus:

        SELECT(sel[0],"N   ");
        SELECT(sel[1],"CA  ");
        SELECT(sel[2],"C   ");
        SELECT(sel[3],"O   ");

Ensure the spaces are used!!

N.B. The routine is non-destructive; i.e. the original PDB linked list is intact after the selection process

• 01.03.90 Original By: ACRM
• 28.03.90 Modified to match new version of pdb.h
• 24.05.90 Fixed so the variables passed in as sel[] don't have* to be 4 chars.
• 17.05.93 Modified for book. Returns BOOL.
• 09.07.93 Modified to return PDB pointer. Changed allocation scheme. Changed back to sel[] variables must be 4 chars.
• 04.02.09 Initialize q for fussy compliers
• 07.07.14 Use bl prefix for functions By: CTP
• 19.08.14 Renamed function to blSelectAtomsPDBAsCopy(). By: CTP

Definition at line 173 of file SelAtPDB.c.