ccp4srs  Version 1.0.0
ccp4srs_types.h
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1 // $Id: ccp4srs_types.h $
2 // =================================================================
3 //
4 // CCP4 SRS Library: Storage, Retrieval and Search support for
5 // CCP4 ligand data.
6 //
7 // Copyright (C) Eugene Krissinel 2010-2013.
8 //
9 // This library is free software: you can redistribute it and/or
10 // modify it under the terms of the GNU Lesser General Public
11 // License version 3, modified in accordance with the provisions
12 // of the license to address the requirements of UK law.
13 //
14 // You should have received a copy of the modified GNU Lesser
15 // General Public License along with this library. If not, copies
16 // may be downloaded from http://www.ccp4.ac.uk/ccp4license.php
17 //
18 // This program is distributed in the hope that it will be useful,
19 // but WITHOUT ANY WARRANTY; without even the implied warranty of
20 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21 // GNU Lesser General Public License for more details.
22 //
23 // =================================================================
24 //
25 // 03.02.14 <-- Date of Last Modification.
26 // ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
27 // -----------------------------------------------------------------
28 //
29 // **** Module : ccp4srs_types <interface>
30 // ~~~~~~~~~
31 // **** Classes : ccp4srs::AtomPair - atom pair
32 // ~~~~~~~~~ ccp4srs::DASelHnds - donor-acceptor selection
33 // handlers
34 //
35 // (C) E. Krissinel 2010-2014
36 //
37 // =================================================================
38 //
39 
40 #ifndef CCP4SRS_TYPES_H
41 #define CCP4SRS_TYPES_H
42 
43 #include "mmdb2/mmdb_manager.h"
44 
45 namespace ccp4srs {
46 
51  };
52 
53  extern const int CCP4SRS_file_version;
54 
55  enum CCP4SRS_RC {
70  CCP4SRS_Fail = -10,
74  };
75 
76  extern mmdb::cpstr srsIndexFile;
77  extern mmdb::cpstr srsGraphFile;
78  extern mmdb::cpstr srsStructFile;
79 
80 
81  // special atom ids
82  extern const int AtomID_NA;
83 
84  // ==================================================================
85 
86  DefineStructure(AtomPair);
87 
88  struct AtomPair {
89  mmdb::PAtom a1,a2;
90  };
91 
92  // ==================================================================
93 
94  // SDASelHandles is optionally used in MakeBonds(..), when
95  // the latter works for hydrogen bond calculations.
97 
98  struct DASelHnds {
102  mmdb::SELECTION_KEY selKey;
103  void getNewHandles ( mmdb::PManager MMDB );
104  void makeSelIndexes ( mmdb::PManager MMDB );
105  void deleteSelections ( mmdb::PManager MMDB );
106  };
107 
108 } // namespace ccp4srs
109 
110 #endif // CCP4SRS_TYPES_H
Definition: ccp4srs_types.h:69
Definition: ccp4srs_types.h:62
Definition: ccp4srs_types.h:59
int selHndAcceptor
Definition: ccp4srs_types.h:100
Definition: ccp4srs_types.h:64
void deleteSelections(mmdb::PManager MMDB)
Definition: ccp4srs_types.cpp:65
Definition: ccp4srs_types.h:72
major version
Definition: ccp4srs_types.h:48
Definition: ccp4srs_types.h:98
mmdb::cpstr srsStructFile
Definition: ccp4srs_types.cpp:48
mmdb::SELECTION_KEY selKey
Definition: ccp4srs_types.h:102
Definition: ccp4srs_types.h:56
mmdb::cpstr srsGraphFile
Definition: ccp4srs_types.cpp:47
Definition: ccp4srs_types.h:71
void getNewHandles(mmdb::PManager MMDB)
Definition: ccp4srs_types.cpp:52
Definition: ccp4srs_types.h:63
CCP4SRS_RC
Definition: ccp4srs_types.h:55
Definition: ccp4srs_types.h:61
void makeSelIndexes(mmdb::PManager MMDB)
Definition: ccp4srs_types.cpp:59
Definition: ccp4srs_types.h:65
Definition: ccp4srs_types.h:57
mmdb::cpstr srsIndexFile
Definition: ccp4srs_types.cpp:46
Definition: ccp4srs_types.h:70
Definition: ccp4srs_types.h:66
Definition: ccp4srs_types.h:88
minor version
Definition: ccp4srs_types.h:49
Definition: ccp4srs_types.h:73
mmdb::PAtom a2
Definition: ccp4srs_types.h:89
Definition: ccp4srs_types.h:58
Definition: ccp4srs_types.h:68
CCP4SRS_VERSION
Definition: ccp4srs_types.h:47
int selHndHydrogen
Definition: ccp4srs_types.h:101
mmdb::PAtom a1
Definition: ccp4srs_types.h:89
const int CCP4SRS_file_version
Definition: ccp4srs_types.cpp:44
const int AtomID_NA
Definition: ccp4srs_types.cpp:50
Definition: ccp4srs_angle.cpp:42
int selHndDonor
Definition: ccp4srs_types.h:99
Definition: ccp4srs_types.h:67
micro version
Definition: ccp4srs_types.h:50
Definition: ccp4srs_types.h:60
DefineStructure(AtomPair)