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RenumAtomsPDB.c
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1 /************************************************************************/
2 /**
3 
4  \file RenumAtomsPDB.c
5 
6  \version V1.5
7  \date 29.04.15
8  \brief
9 
10  \copyright (c) UCL / Dr. Andrew C. R. Martin 1993-2015
11  \author Dr. Andrew C. R. Martin
12  \par
13  Institute of Structural & Molecular Biology,
14  University College London,
15  Gower Street,
16  London.
17  WC1E 6BT.
18  \par
19  andrew@bioinf.org.uk
20  andrew.martin@ucl.ac.uk
21 
22 **************************************************************************
23 
24  This code is NOT IN THE PUBLIC DOMAIN, but it may be copied
25  according to the conditions laid out in the accompanying file
26  COPYING.DOC.
27 
28  The code may be modified as required, but any modifications must be
29  documented so that the person responsible can be identified.
30 
31  The code may not be sold commercially or included as part of a
32  commercial product except as described in the file COPYING.DOC.
33 
34 **************************************************************************
35 
36  Description:
37  ============
38 
39 
40 **************************************************************************
41 
42  Usage:
43  ======
44 
45 **************************************************************************
46 
47  Revision History:
48  =================
49 - V1.1 01.03.94 Original
50 - V1.2 27.02.98 Removed unreachable break from switch()
51 - V1.3 07.07.14 Use bl prefix for functions By: CTP
52 - V1.4 23.02.15 Properly handled TER card numbering and now takes an
53  additional parameter - an offset for the start of
54  numbering
55 - V1.5 29.04.15 Increment atom number at start of HETATM records.
56  By: CTP
57 *************************************************************************/
58 /* Doxygen
59  -------
60  #GROUP Handling PDB Data
61  #SUBGROUP Manipulating the PDB linked list
62  #FUNCTION blRenumAtomsPDB()
63  Renumber the atoms throughout a PDB linked list
64 */
65 /************************************************************************/
66 /* Includes
67 */
68 #include "macros.h"
69 #include "pdb.h"
70 
71 /************************************************************************/
72 /* Defines and macros
73 */
74 
75 /************************************************************************/
76 /* Globals
77 */
78 
79 /************************************************************************/
80 /* Prototypes
81 */
82 
83 
84 /************************************************************************/
85 /*>void blRenumAtomsPDB(PDB *pdb)
86  ------------------------------
87 *//**
88 
89  \param[in,out] *pdb PDB linked list to renumber
90  \param[in] offset Number for the first atom
91 
92  Renumber the atoms throughout a PDB linked list
93 
94 - 01.08.93 Original
95 - 07.07.14 Use bl prefix for functions By: CTP
96 - 23.02.15 More intelligent version that allows for TER records which
97  are also numbered. Added offset parameter.
98 - 29.04.15 Increment atom number at start of HETATM records. By: CTP
99 */
100 void blRenumAtomsPDB(PDB *pdb, int offset)
101 {
102  PDB *p,
103  *prev = NULL;
104  int i;
105 
106  i=offset;
107 
108  for(p=pdb; p!=NULL; NEXT(p))
109  {
110  /* If there is a prevous atom and the chain of this atom is
111  different from that of the previous atom, bump the atom
112  counter
113  or
114  If the current atom is a hetatm and the previous atom is a
115  standard atom then bump the atom counter.
116  */
117  if((prev != NULL) &&
118  ( (!CHAINMATCH(p->chain, prev->chain) ) ||
119  ( (!strncmp(p->record_type, "HETATM", 6)) &&
120  (!strncmp(prev->record_type, "ATOM ", 6)) )))
121  {
122  i++;
123  }
124  p->atnum=i++;
125  prev=p;
126  }
127 }
128 
pdb.h
Include file for PDB routines.
NULL
#define NULL
Definition: array2.c:99
pdb_entry
Definition: pdb.h:298
NEXT
#define NEXT(x)
Definition: macros.h:249
pdb_entry::atnum
int atnum
Definition: pdb.h:309
pdb_entry::record_type
char record_type[8]
Definition: pdb.h:315
macros.h
Useful macros.
CHAINMATCH
#define CHAINMATCH(chain1, chain2)
Definition: pdb.h:495
pdb_entry::chain
char chain[blMAXCHAINLABEL]
Definition: pdb.h:321
blRenumAtomsPDB
void blRenumAtomsPDB(PDB *pdb, int offset)
Definition: RenumAtomsPDB.c:100
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