ccp4srs  Version 1.0.0
ccp4srs_defs.h
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1 // $Id: ccp4srs_defs.h $
2 // =================================================================
3 //
4 // CCP4 SRS Library: Storage, Retrievak 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 // 18.09.13 <-- Date of Last Modification.
26 // ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
27 // -----------------------------------------------------------------
28 //
29 // **** Module : ccp4srs_defs <interface>
30 // ~~~~~~~~~
31 // **** Content : CCP4 SRS definitions
32 // ~~~~~~~~~
33 //
34 // (C) E. Krissinel 2010-2013
35 //
36 // =================================================================
37 //
38 
39 #ifndef CCP4SRS_DEFS_H
40 #define CCP4SRS_DEFS_H
41 
42 // THIS FILE SHOULD BE NEVER UNCLUDED IN HEADERS. USE CCP4SRS_TYPES.H
43 // INSTEAD
44 
45 // mmCIF tags
46 #define MMCIF_COMP "comp_"
47 #define MMCIF_TAG_Name "name"
48 #define MMCIF_TAG_Type "type"
49 #define MMCIF_TAG_Formula "formula"
50 
51 #define MMCIF_STRUCT_CHEM_COMP "_chem_comp"
52 
53 #define MMCIF_LOOP_CHEM_COMP_ATOM "_chem_comp_atom"
54 #define MMCIF_TAG_COMP_ID "comp_id"
55 #define MMCIF_TAG_ATOM_ID "atom_id"
56 #define MMCIF_TAG_ALT_ATOM_ID "alt_atom_id"
57 #define MMCIF_TAG_TYPE_SYMBOL "type_symbol"
58 #define MMCIF_TAG_TYPE_ENERGY "type_energy"
59 #define MMCIF_TAG_PARTIAL_CHARGE "partial_charge"
60 #define MMCIF_TAG_X "x"
61 #define MMCIF_TAG_Y "y"
62 #define MMCIF_TAG_Z "z"
63 #define MMCIF_TAG_MODEL_CARTN_X "model_Cartn_x"
64 #define MMCIF_TAG_MODEL_CARTN_Y "model_Cartn_y"
65 #define MMCIF_TAG_MODEL_CARTN_Z "model_Cartn_z"
66 #define MMCIF_TAG_PDBX_MODEL_CARTN_X "pdbx_model_Cartn_x_ideal"
67 #define MMCIF_TAG_PDBX_MODEL_CARTN_Y "pdbx_model_Cartn_y_ideal"
68 #define MMCIF_TAG_PDBX_MODEL_CARTN_Z "pdbx_model_Cartn_z_ideal"
69 
70 #define MMCIF_TAG_PDBX_STEREO_CONFIG "pdbx_stereo_config"
71 #define MMCIF_TAG_PDBX_LEAVING_ATOM_FLAG "pdbx_leaving_atom_flag"
72 #define MMCIF_TAG_PDBX_AROMATIC_FLAG "pdbx_aromatic_flag"
73 #define MMCIF_TAG_VALUE_ORDER "value_order"
74 
75 #define MMCIF_LOOP_CHEM_COMP_TREE "_chem_comp_tree"
76 #define MMCIF_TAG_ATOM_BACK "atom_back"
77 #define MMCIF_TAG_ATOM_FORWARD "atom_forward"
78 #define MMCIF_TAG_CONNECT_TYPE "connect_type"
79 
80 #define MMCIF_LOOP_CHEM_COMP_BOND "_chem_comp_bond"
81 #define MMCIF_TAG_ATOM_ID_1 "atom_id_1"
82 #define MMCIF_TAG_ATOM_ID_2 "atom_id_2"
83 #define MMCIF_TAG_TYPE "type"
84 #define MMCIF_TAG_VALUE_DIST "value_dist"
85 #define MMCIF_TAG_VALUE_DIST_ESD "value_dist_esd"
86 
87 #define MMCIF_LOOP_CHEM_COMP_ANGLE "_chem_comp_angle"
88 #define MMCIF_TAG_ATOM_ID_3 "atom_id_3"
89 #define MMCIF_TAG_VALUE_ANGLE "value_angle"
90 #define MMCIF_TAG_VALUE_ANGLE_ESD "value_angle_esd"
91 
92 #define MMCIF_LOOP_CHEM_COMP_CHIR "_chem_comp_chir"
93 #define MMCIF_TAG_ID "id"
94 #define MMCIF_TAG_ATOM_ID_CENTRE "atom_id_centre"
95 #define MMCIF_TAG_VOLUME_SIGN "volume_sign"
96 
97 #define MMCIF_LOOP_CHEM_COMP_TOR "_chem_comp_tor"
98 #define MMCIF_TAG_ATOM_ID_4 "atom_id_4"
99 #define MMCIF_TAG_PERIOD "period"
100 
101 #define MMCIF_LOOP_CHEM_COMP_PLANE_ATOM "_chem_comp_plane_atom"
102 #define MMCIF_TAG_PLANE_ID "plane_id"
103 #define MMCIF_TAG_DIST_ESD "dist_esd"
104 
105 #define MMCIF_LOOP_CHEM_COMP_DESCRIPTOR "_pdbx_chem_comp_descriptor"
106 #define MMCIF_TAG_PROGRAM "program"
107 #define MMCIF_TAG_PROGRAM_VERSION "program_version"
108 #define MMCIF_TAG_DESCRIPTOR "descriptor"
109 
110 
111 // Entry types
112 /*
113 #define CCP4SRS_Entry_None 0x00
114 #define CCP4SRS_Entry_Structure 0x01
115 #define CCP4SRS_Entry_Link 0x02
116 */
117 
118 #endif // CCP4SRS_DEFS_H