The outage for Sunday 24th November has been cancelled.
Bioplib
Protein Structure C Library
 All Data Structures Files Functions Variables Typedefs Macros Pages
hbond.h
Go to the documentation of this file.
1 /************************************************************************/
2 /**
3 
4  \file hbond.h
5 
6  \version V1.4
7  \date 20.07.15
8  \brief Header file for hbond determining code
9 
10  \copyright (c) UCL / Dr. Andrew C. R. Martin 1996-2015
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 - V1.0 26.01.96 Original By: ACRM
50 - V1.1 07.07.14 Use bl prefix for functions By: CTP
51 - V1.2 31.07.14 Updated deprecation: Removed deprecated.h and added
52  prototypes for renamed functions. By: CTP
53 - V1.3 14.08.14 Moved deprecated function prototypes to deprecated.h
54  By: CTP
55 - V1.4 20.07.15 Added blListAllHBonds() By: ACRM
56 
57 *************************************************************************/
58 #ifndef _hbond_h
59 #define _hbond_h
60 
61 /************************************************************************/
62 /* Defines and macros
63 */
64 #define HBOND_BACK1 0x01
65 #define HBOND_BACK2 0x02
66 #define HBOND_SIDE1 0x04
67 #define HBOND_SIDE2 0x08
68 
69 #define HBOND_BB (HBOND_BACK1 | HBOND_BACK2)
70 #define HBOND_BS (HBOND_BACK1 | HBOND_SIDE2)
71 #define HBOND_SS (HBOND_SIDE1 | HBOND_SIDE2)
72 #define HBOND_SB (HBOND_SIDE1 | HBOND_BACK2)
73 #define HBOND_SIDECHAIN (HBOND_SIDE1 | HBOND_SIDE2 | HBOND_BACK2)
74 #define HBOND_BACKBONE (HBOND_BACK1 | HBOND_SIDE2 | HBOND_BACK2)
75 
76 #define HBOND_ANY (HBOND_BACK1 | HBOND_BACK2 | HBOND_SIDE1 | HBOND_SIDE2)
77 
78 typedef struct _hblist
79 {
80  struct _hblist *next;
81  PDB *donor,
82  *acceptor;
83  BOOL relaxed;
84 } HBLIST;
85 
86 /************************************************************************/
87 /* Prototypes
88 */
89 int blIsHBonded(PDB *res1, PDB *res2, int type);
90 BOOL blValidHBond(PDB *AtomH, PDB *AtomD, PDB *AtomA, PDB *AtomP);
91 int blIsMCDonorHBonded(PDB *res1, PDB *res2, int type);
92 int blIsMCAcceptorHBonded(PDB *res1, PDB *res2, int type);
93 void blSetMaxProteinHBondDADistance(REAL dist);
94 HBLIST *blListAllHBonds(PDB *p, PDB *q);
95 
96 /************************************************************************/
97 /* Include deprecated functions */
98 #define _HBOND_H_DEPRECATED
99 #include "deprecated.h"
100 /************************************************************************/
101 
102 
103 #endif
_hblist::next
struct _hblist * next
Definition: hbond.h:80
blValidHBond
BOOL blValidHBond(PDB *AtomH, PDB *AtomD, PDB *AtomA, PDB *AtomP)
Definition: hbond.c:303
BOOL
short BOOL
Definition: SysDefs.h:64
pdb_entry
Definition: pdb.h:298
deprecated.h
Redirect calls to deprecated functions.
blIsHBonded
int blIsHBonded(PDB *res1, PDB *res2, int type)
Definition: hbond.c:173
blIsMCDonorHBonded
int blIsMCDonorHBonded(PDB *res1, PDB *res2, int type)
Definition: hbond.c:660
REAL
double REAL
Definition: MathType.h:67
_hblist::relaxed
BOOL relaxed
Definition: hbond.h:83
blListAllHBonds
HBLIST * blListAllHBonds(PDB *p, PDB *q)
Definition: hbond.c:781
_hblist
Definition: hbond.h:78
HBLIST
struct _hblist HBLIST
_hblist::donor
PDB * donor
Definition: hbond.h:81
_hblist::acceptor
PDB * acceptor
Definition: hbond.h:81
blIsMCAcceptorHBonded
int blIsMCAcceptorHBonded(PDB *res1, PDB *res2, int type)
Definition: hbond.c:717
blSetMaxProteinHBondDADistance
void blSetMaxProteinHBondDADistance(REAL dist)
Definition: hbond.c:761
Generated on Tue Oct 24 2017 10:57:09 for Bioplib by   doxygen 1.8.8