| Bsoft 2.0.5 Bernard's software package

mol_tags.h
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1
9 // Do not change the constant names because they are referenced in code
10 // Changes in the tag strings will not affect program execution
11 // but old data files will be uninterpretable
12
13 // Crystallographic unit cell
14 #define CELL_A "cell.length_a"
15 #define CELL_B "cell.length_b"
16 #define CELL_C "cell.length_c"
17 #define CELL_ALPHA "cell.angle_alpha"
18 #define CELL_BETA "cell.angle_beta"
19 #define CELL_GAMMA "cell.angle_gamma"
20
21 // Atom type properties
22 #define ATOM_TYPE_SYMBOL "atom_type.symbol"
23 #define ATOM_TYPE_NUMBER "atom_type.atom_number"
24 #define ATOM_TYPE_OXIDATION "atom_type.oxidation_number"
25 #define ATOM_TYPE_MASS "atom_type.mass"
26 #define ATOM_TYPE_RADIUS_BOND "atom_type.radius_bond"
27 #define ATOM_TYPE_RADIUS_VDW "atom_type.radius_contact"
28 #define ATOM_TYPE_SCAT_A1 "atom_type.scat_Cromer_Mann_a1"
29 #define ATOM_TYPE_SCAT_A2 "atom_type.scat_Cromer_Mann_a2"
30 #define ATOM_TYPE_SCAT_A3 "atom_type.scat_Cromer_Mann_a3"
31 #define ATOM_TYPE_SCAT_A4 "atom_type.scat_Cromer_Mann_a4"
32 #define ATOM_TYPE_SCAT_A5 "atom_type.scat_Cromer_Mann_a5"
33 #define ATOM_TYPE_SCAT_B1 "atom_type.scat_Cromer_Mann_b1"
34 #define ATOM_TYPE_SCAT_B2 "atom_type.scat_Cromer_Mann_b2"
35 #define ATOM_TYPE_SCAT_B3 "atom_type.scat_Cromer_Mann_b3"
36 #define ATOM_TYPE_SCAT_B4 "atom_type.scat_Cromer_Mann_b4"
37 #define ATOM_TYPE_SCAT_B5 "atom_type.scat_Cromer_Mann_b5"
38 #define ATOM_TYPE_SCAT_C "atom_type.scat_Cromer_Mann_c"
39
40 // Bond rules
41 #define BOND_RULE_SYMBOL "bond_rule.symbol"
42 #define BOND_RULE_BONDS "bond_rule.bonds"
43
44 // Bond type properties
45 #define BOND_TYPE_SYMBOL1 "bond_type.symbol1"
46 #define BOND_TYPE_SYMBOL2 "bond_type.symbol2"
47 #define BOND_TYPE_LENGTH "bond_type.length"
48 #define BOND_TYPE_VDWDIST "bond_type.VdW_distance"
49
50 // Angle type properties
51 #define ANGLE_TYPE_SYMBOL1 "angle_type.symbol1"
52 #define ANGLE_TYPE_SYMBOL2 "angle_type.symbol2"
53 #define ANGLE_TYPE_SYMBOL3 "angle_type.symbol3"
54 #define ANGLE_TYPE_ANGLE "angle_type.angle"
55
56 // Specific atom parameters
57 #define ATOM_PDB "atom_site.group_PDB"
58 #define ATOM_RESNUMBER "atom_site.label_seq_id"
59 #define ATOM_RESINSERT "atom_site.pdbx_PDB_ins_code"
60 #define ATOM_NUMBER "atom_site.id"
61 #define ATOM_SEGMENT "atom_site.auth_asym_id"
62 #define ATOM_LABEL "atom_site.group_PDB"
63 #define ATOM_SYMBOL "atom_site.type_symbol"
64 #define ATOM_TOPTYPE "atom_site.label_atom_id"
65 #define ATOM_RESIDUE "atom_site.label_comp_id"
66 #define ATOM_CHAIN "atom_site.label_asym_id"
67 #define ATOM_ENTITY "atom_site.label_entity_id"
68 #define ATOM_X "atom_site.Cartn_x"
69 #define ATOM_Y "atom_site.Cartn_y"
70 #define ATOM_Z "atom_site.Cartn_z"
71 #define ATOM_FRACT_X "atom_site.fract_x"
72 #define ATOM_FRACT_Y "atom_site.fract_y"
73 #define ATOM_FRACT_Z "atom_site.fract_z"
74 #define ATOM_OCCUPANCY "atom_site.occupancy"
75 #define ATOM_BFACTOR "atom_site.B_iso_or_equiv"
76 #define ATOM_CHARGE "atom_site.charge"
77 #define ATOM_FOOTNOTE_ID "atom_site.footnote_id"
78
79 // Protein residue properties
80 #define RESPROP_CODON "residue_property.codon"
81 #define RESPROP_CODE1 "residue_property.code1"
82 #define RESPROP_CODE3 "residue_property.code3"
83 #define RESPROP_MASS "residue_property.mass"
84 #define RESPROP_VOLUME "residue_property.volume"
85 #define RESPROP_EXTENSION "residue_property.extension"
86 #define RESPROP_EXTSTDEV "residue_property.extstdev"
87 #define RESPROP_HYDROPHOBICITY "residue_property.hydrophobicity"
88 #define RESPROP_CHARGE "residue_property.charge"
89 #define RESPROP_H "residue_property.H"
90 #define RESPROP_C "residue_property.C"
91 #define RESPROP_N "residue_property.N"
92 #define RESPROP_O "residue_property.O"
93 #define RESPROP_S "residue_property.S"
94 #define RESMATRIX1_CODE1 "residue1_matrix.code1"
95 #define RESMATRIX2_CODE1 "residue2_matrix.code1"
96 #define RESMATRIX_SUBSTITUTION "residue_matrix.substitution"
97 #define RESCOIL_CODE1 "residue_coil.code1"
98 #define RESCOIL_POS_A "residue_coil.position_a"
99 #define RESCOIL_POS_B "residue_coil.position_b"
100 #define RESCOIL_POS_C "residue_coil.position_c"
101 #define RESCOIL_POS_D "residue_coil.position_d"
102 #define RESCOIL_POS_E "residue_coil.position_e"
103 #define RESCOIL_POS_F "residue_coil.position_f"
104 #define RESCOIL_POS_G "residue_coil.position_g"
105
106 // Nucleic acid and protein sequences
107 #define MOLECULE_NAME "molecule.name"
108 #define MOLECULE_LENGTH "molecule.length"
109 #define MOLECULE_SEQUENCE "molecule.sequence"
110
111 // Positions and orientations for multi-molecular solutions to fitting
112 #define MOLECULE_FILENAME "molecule.file_name"
113 #define MOLECULE_MAP_FILE "molecule.map_file_name"
114 #define MOLECULE_MAP_NUMBER "molecule.map_number"
115 #define MOLECULE_X "molecule.x"
116 #define MOLECULE_Y "molecule.y"
117 #define MOLECULE_Z "molecule.z"
118 #define MOLECULE_VIEW_X "molecule.view_x"
119 #define MOLECULE_VIEW_Y "molecule.view_y"
120 #define MOLECULE_VIEW_Z "molecule.view_z"
121 #define MOLECULE_VIEW_ANGLE "molecule.view_angle"
122 #define MOLECULE_FOM "molecule.fom"
123 #define MOLECULE_SELECT "molecule.select"
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