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secstr.h File Reference

Header for secondary structure calculation. More...

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

Go to the source code of this file.

Macros

#define SECSTR_COIL   '-'
 
#define SECSTR_BEND_START   '>'
 
#define SECSTR_BEND_END   '<'
 
#define SECSTR_BEND_BOTH   'X'
 
#define SECSTR_BEND   'S'
 
#define SECSTR_BRIDGE_FWD   'b'
 
#define SECSTR_BRIDGE_BACKWD   'B'
 
#define SECSTR_SHEET   'E'
 
#define SECSTR_SHEET_SMALL   'e'
 
#define SECSTR_TURN   'T'
 
#define SECSTR_BREAK   '!'
 
#define SECSTR_BULGE   '*'
 
#define SECSTR_HELIX   'H'
 
#define SECSTR_HELIX_SMALL   'h'
 
#define SECSTR_PI   'I'
 
#define SECSTR_PI_SMALL   'i'
 
#define SECSTR_3_10   'G'
 
#define SECSTR_3_10_SMALL   'g'
 
#define SECSTR_ERR_NOERR   0
 
#define SECSTR_ERR_NOMEM   (-1)
 

Functions

int blCalcSecStrucPDB (PDB *pdbStart, PDB *pdbStop, BOOL quiet)
 

Detailed Description

Header for secondary structure calculation.

Version
V1.0
Date
10.07.15
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:

Revision History:

Definition in file secstr.h.

Macro Definition Documentation

#define SECSTR_3_10   'G'

Definition at line 80 of file secstr.h.

#define SECSTR_3_10_SMALL   'g'

Definition at line 81 of file secstr.h.

#define SECSTR_BEND   'S'

Definition at line 68 of file secstr.h.

#define SECSTR_BEND_BOTH   'X'

Definition at line 66 of file secstr.h.

#define SECSTR_BEND_END   '<'

Definition at line 65 of file secstr.h.

#define SECSTR_BEND_START   '>'

Definition at line 64 of file secstr.h.

#define SECSTR_BREAK   '!'

Definition at line 74 of file secstr.h.

#define SECSTR_BRIDGE_BACKWD   'B'

Definition at line 70 of file secstr.h.

#define SECSTR_BRIDGE_FWD   'b'

Definition at line 69 of file secstr.h.

#define SECSTR_BULGE   '*'

Definition at line 75 of file secstr.h.

#define SECSTR_COIL   '-'

Definition at line 62 of file secstr.h.

#define SECSTR_ERR_NOERR   0

Definition at line 83 of file secstr.h.

#define SECSTR_ERR_NOMEM   (-1)

Definition at line 84 of file secstr.h.

#define SECSTR_HELIX   'H'

Definition at line 76 of file secstr.h.

#define SECSTR_HELIX_SMALL   'h'

Definition at line 77 of file secstr.h.

#define SECSTR_PI   'I'

Definition at line 78 of file secstr.h.

#define SECSTR_PI_SMALL   'i'

Definition at line 79 of file secstr.h.

#define SECSTR_SHEET   'E'

Definition at line 71 of file secstr.h.

#define SECSTR_SHEET_SMALL   'e'

Definition at line 72 of file secstr.h.

#define SECSTR_TURN   'T'

Definition at line 73 of file secstr.h.

Function Documentation

int blCalcSecStrucPDB ( PDB pdbStart,
PDB pdbStop,
BOOL  verbose 
)
Parameters
[in]*pdbStartStart of PDB linked list
[in]*pdbStopEnd of PDB linked list (NULL or pointer to start of next chain)
[in]verboseProvide informational messages
Returns
0 - success -ve - error (See SECSTR_ERR_xxxxx)

Calculate secondary structure populating the ss field of the PDB structure.

  • 19.05.99 Original By: ACRM
  • 27.05.99 Standard format for messages
  • 09.06.99 Warning only issued if not quiet
  • 10.07.15 Modified for BiopLib
  • 09.03.16 Zero-basing
  • 10.08.16 Completed zero-basing

Definition at line 315 of file secstr.c.