BALL 1.5.0
PDBdefs.h
Go to the documentation of this file.
1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_PDBDEFS_H
6#define BALL_FORMAT_PDBDEFS_H
7
8#ifndef BALL_COMMON_H
9# include <BALL/common.h>
10#endif
11
12#ifndef BALL_KERNEL_ATOM_H
13# include <BALL/KERNEL/atom.h>
14#endif
15
16#ifndef BALL_KERNEL_SECONDARYSTRUCTURE_H
18#endif
19
20#ifndef BALL_KERNEL_CHAIN_H
21# include <BALL/KERNEL/chain.h>
22#endif
23
24#ifndef BALL_KERNEL_RESIDUE_H
25# include <BALL/KERNEL/residue.h>
26#endif
27
28#ifndef BALL_DATATYPES_HASHSET_H
30#endif
31
32#ifndef BALL_MATHS_MATRIX44_H
33# include <BALL/MATHS/matrix44.h>
34#endif
35
36namespace BALL
37{
38
39
45 namespace PDB
46 {
49 enum
50 {
54 };
55
59 {
119
121
123 };
124
127 BALL_EXPORT extern const char* FORMAT_UNKNOWN;
128 BALL_EXPORT extern const char* FORMAT_ANISOU;
129 BALL_EXPORT extern const char* FORMAT_ATOM;
130 BALL_EXPORT extern const char* FORMAT_ATOM_PARTIAL_CRG;
131 BALL_EXPORT extern const char* FORMAT_AUTHOR;
132 BALL_EXPORT extern const char* FORMAT_CAVEAT;
133 BALL_EXPORT extern const char* FORMAT_CISPEP;
134 BALL_EXPORT extern const char* FORMAT_COMPND;
135 BALL_EXPORT extern const char* FORMAT_CONECT;
136 BALL_EXPORT extern const char* FORMAT_CON06;
137 BALL_EXPORT extern const char* FORMAT_CON06_1;
138 BALL_EXPORT extern const char* FORMAT_CON06_2;
139 BALL_EXPORT extern const char* FORMAT_CON06_3;
140 BALL_EXPORT extern const char* FORMAT_CON06_4;
141 BALL_EXPORT extern const char* FORMAT_CRYST1;
142 BALL_EXPORT extern const char* FORMAT_DBREF;
143 BALL_EXPORT extern const char* FORMAT_END;
144 BALL_EXPORT extern const char* FORMAT_ENDMDL;
145 BALL_EXPORT extern const char* FORMAT_EXPDTA;
146 BALL_EXPORT extern const char* FORMAT_FORMUL;
147 BALL_EXPORT extern const char* FORMAT_FTNOTE;
148 BALL_EXPORT extern const char* FORMAT_HEADER;
149 BALL_EXPORT extern const char* FORMAT_HELIX;
150 BALL_EXPORT extern const char* FORMAT_HET;
151 BALL_EXPORT extern const char* FORMAT_HETATM;
152 BALL_EXPORT extern const char* FORMAT_HETNAM;
153 BALL_EXPORT extern const char* FORMAT_HETSYN;
154 BALL_EXPORT extern const char* FORMAT_HYDBND;
155 BALL_EXPORT extern const char* FORMAT_JRNL;
156 BALL_EXPORT extern const char* FORMAT_KEYWDS;
157 BALL_EXPORT extern const char* FORMAT_LINK;
158 BALL_EXPORT extern const char* FORMAT_MASTER;
159 BALL_EXPORT extern const char* FORMAT_MODEL;
160 BALL_EXPORT extern const char* FORMAT_MODRES;
161 BALL_EXPORT extern const char* FORMAT_MTRIX1;
162 BALL_EXPORT extern const char* FORMAT_MTRIX2;
163 BALL_EXPORT extern const char* FORMAT_MTRIX3;
164 BALL_EXPORT extern const char* FORMAT_OBSLTE;
165 BALL_EXPORT extern const char* FORMAT_ORIGX1;
166 BALL_EXPORT extern const char* FORMAT_ORIGX2;
167 BALL_EXPORT extern const char* FORMAT_ORIGX3;
168 BALL_EXPORT extern const char* FORMAT_REMARK;
169 BALL_EXPORT extern const char* FORMAT_REVDAT;
170 BALL_EXPORT extern const char* FORMAT_SCALE1;
171 BALL_EXPORT extern const char* FORMAT_SCALE2;
172 BALL_EXPORT extern const char* FORMAT_SCALE3;
173 BALL_EXPORT extern const char* FORMAT_SEQADV;
174 BALL_EXPORT extern const char* FORMAT_SEQRES;
175 BALL_EXPORT extern const char* FORMAT_SHEET;
176 BALL_EXPORT extern const char* FORMAT_SIGATM;
177 BALL_EXPORT extern const char* FORMAT_SIGUIJ;
178 BALL_EXPORT extern const char* FORMAT_SITE;
179 BALL_EXPORT extern const char* FORMAT_SLTBRG;
180 BALL_EXPORT extern const char* FORMAT_SOURCE;
181 BALL_EXPORT extern const char* FORMAT_SPRSDE;
182 BALL_EXPORT extern const char* FORMAT_SSBOND;
183 BALL_EXPORT extern const char* FORMAT_TER;
184 BALL_EXPORT extern const char* FORMAT_TITLE;
185 BALL_EXPORT extern const char* FORMAT_TURN;
186 BALL_EXPORT extern const char* FORMAT_TVECT;
188
191 BALL_EXPORT extern const char* RECORD_TAG_ANISOU;
192 BALL_EXPORT extern const char* RECORD_TAG_ATOM;
193 BALL_EXPORT extern const char* RECORD_TAG_AUTHOR;
194 BALL_EXPORT extern const char* RECORD_TAG_CAVEAT;
195 BALL_EXPORT extern const char* RECORD_TAG_CISPEP;
196 BALL_EXPORT extern const char* RECORD_TAG_COMPND;
197 BALL_EXPORT extern const char* RECORD_TAG_CONECT;
198 BALL_EXPORT extern const char* RECORD_TAG_CON06;
199 BALL_EXPORT extern const char* RECORD_TAG_CON061;
200 BALL_EXPORT extern const char* RECORD_TAG_CON062;
201 BALL_EXPORT extern const char* RECORD_TAG_CON063;
202 BALL_EXPORT extern const char* RECORD_TAG_CON064;
203 BALL_EXPORT extern const char* RECORD_TAG_CRYST1;
204 BALL_EXPORT extern const char* RECORD_TAG_DBREF;
205 BALL_EXPORT extern const char* RECORD_TAG_END;
206 BALL_EXPORT extern const char* RECORD_TAG_ENDMDL;
207 BALL_EXPORT extern const char* RECORD_TAG_EXPDTA;
208 BALL_EXPORT extern const char* RECORD_TAG_FORMUL;
209 BALL_EXPORT extern const char* RECORD_TAG_FTNOTE;
210 BALL_EXPORT extern const char* RECORD_TAG_HEADER;
211 BALL_EXPORT extern const char* RECORD_TAG_HELIX;
212 BALL_EXPORT extern const char* RECORD_TAG_HET;
213 BALL_EXPORT extern const char* RECORD_TAG_HETATM;
214 BALL_EXPORT extern const char* RECORD_TAG_HETNAM;
215 BALL_EXPORT extern const char* RECORD_TAG_HETSYN;
216 BALL_EXPORT extern const char* RECORD_TAG_HYDBND;
217 BALL_EXPORT extern const char* RECORD_TAG_JRNL;
218 BALL_EXPORT extern const char* RECORD_TAG_KEYWDS;
219 BALL_EXPORT extern const char* RECORD_TAG_LINK;
220 BALL_EXPORT extern const char* RECORD_TAG_MASTER;
221 BALL_EXPORT extern const char* RECORD_TAG_MODEL;
222 BALL_EXPORT extern const char* RECORD_TAG_MODRES;
223 BALL_EXPORT extern const char* RECORD_TAG_MTRIX1;
224 BALL_EXPORT extern const char* RECORD_TAG_MTRIX2;
225 BALL_EXPORT extern const char* RECORD_TAG_MTRIX3;
226 BALL_EXPORT extern const char* RECORD_TAG_OBSLTE;
227 BALL_EXPORT extern const char* RECORD_TAG_ORIGX1;
228 BALL_EXPORT extern const char* RECORD_TAG_ORIGX2;
229 BALL_EXPORT extern const char* RECORD_TAG_ORIGX3;
230 BALL_EXPORT extern const char* RECORD_TAG_REMARK;
231 BALL_EXPORT extern const char* RECORD_TAG_REVDAT;
232 BALL_EXPORT extern const char* RECORD_TAG_SCALE1;
233 BALL_EXPORT extern const char* RECORD_TAG_SCALE2;
234 BALL_EXPORT extern const char* RECORD_TAG_SCALE3;
235 BALL_EXPORT extern const char* RECORD_TAG_SEQADV;
236 BALL_EXPORT extern const char* RECORD_TAG_SEQRES;
237 BALL_EXPORT extern const char* RECORD_TAG_SHEET;
238 BALL_EXPORT extern const char* RECORD_TAG_SIGATM;
239 BALL_EXPORT extern const char* RECORD_TAG_SIGUIJ;
240 BALL_EXPORT extern const char* RECORD_TAG_SITE;
241 BALL_EXPORT extern const char* RECORD_TAG_SLTBRG;
242 BALL_EXPORT extern const char* RECORD_TAG_SOURCE;
243 BALL_EXPORT extern const char* RECORD_TAG_SPRSDE;
244 BALL_EXPORT extern const char* RECORD_TAG_SSBOND;
245 BALL_EXPORT extern const char* RECORD_TAG_TER;
246 BALL_EXPORT extern const char* RECORD_TAG_TITLE;
247 BALL_EXPORT extern const char* RECORD_TAG_TURN;
248 BALL_EXPORT extern const char* RECORD_TAG_TVECT;
250
255 typedef char AChar;
257 typedef char Atom[5];
259 typedef char Character;
261 typedef long Continuation;
263 typedef char Date[10];
265 typedef char IDcode[5];
267 typedef long Integer;
273 typedef char LString2[3];
275 typedef char LString3[4];
277 typedef char LString4[5];
279 typedef char LString5[6];
281 typedef char LString6[7];
283 typedef char LString7[8];
285 typedef char LString8[9];
287 typedef char LString9[10];
289 typedef char LString10[11];
291 typedef char LString11[12];
293 typedef char LString12[13];
295 typedef char LString13[14];
297 typedef char LString21[22];
299 typedef double Real;
301 typedef char RecordName[7];
303 typedef char ResidueName[4];
313 typedef char String2[3];
315 typedef char String3[4];
317 typedef char String4[5];
319 typedef char String5[6];
321 typedef char String40[41];
323 typedef long SymmetryOperator;
325
329
333 {
334 public:
336 char string[7];
337 const char* format_string;
338 };
339
341 {
346
347 Residue() { clear(); }
348 void clear()
349 {
350 name[0] = '\0';
351 chain_ID = ' ';
352 sequence_number = 0;
353 insertion_code = ' ';
354 }
355 void set(const ::BALL::Residue& residue)
356 {
357 strncpy(name, residue.getName().c_str(), 3);
358 sequence_number = residue.getID().toInt();
359 const Chain* chain = residue.getChain();
360 chain_ID = (chain == 0 ? ' ' : chain->getName().c_str()[0]);
361 insertion_code = residue.getInsertionCode();
362 }
363 };
364
365
369 {
371 };
372
376 {
392 };
393
397 {
404 Real orthogonal_vector[3];
410 LString4 partial_charge; // not standard! Read if option PARSE_PARTIAL_CHARGES is set!
411 };
412
416 {
421 };
422
426 {
432 };
433
437 {
442 Residue residue[2];
445 };
446
450 {
455 };
456
460 {
464 Integer bond_atom[4];
465 Integer hbond_atom[4];
466 Integer salt_bridge_atom[2];
467
468 void clear()
469 {
470 record_type = PDB::RECORD_TYPE__CONECT;
471 record_name[0] = '\0';
472 atom_serial_number = 0;
473 bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
474 hbond_atom[0] = hbond_atom[1] = hbond_atom[2] = hbond_atom[3] = 0;
475 salt_bridge_atom[0] = salt_bridge_atom[1] = 0;
476 }
477 };
478
482 {
486 Integer bond_atom[4];
487
488 void clear()
489 {
490 record_type = PDB::RECORD_TYPE__CON06;
491 record_name[0] = '\0';
492 atom_serial_number = 0;
493 bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
494 }
495 };
496
498 {
502 Integer bond_atom[4];
503
504 void clear()
505 {
506 record_type = PDB::RECORD_TYPE__CON061;
507 record_name[0] = '\0';
508 atom_serial_number = 0;
509 bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
510 }
511 };
512
514 {
518 Integer bond_atom[1];
519
520 void clear()
521 {
522 record_type = PDB::RECORD_TYPE__CON062;
523 record_name[0] = '\0';
524 atom_serial_number = 0;
525 bond_atom[0] = 0;
526 }
527 };
528
530 {
534 Integer bond_atom[2];
535
536 void clear()
537 {
538 record_type = PDB::RECORD_TYPE__CON063;
539 record_name[0] = '\0';
540 atom_serial_number = 0;
541 bond_atom[0] = bond_atom[1] = 0;
542 }
543 };
544
546 {
550 Integer bond_atom[3];
551
552 void clear()
553 {
554 record_type = PDB::RECORD_TYPE__CON064;
555 record_name[0] = '\0';
556 atom_serial_number = 0;
557 bond_atom[0] = bond_atom[1] = bond_atom[2] = 0;
558 }
559 };
560
561
565 {
569 struct UnitCell
570 {
579 } unit_cell;
580 };
581
585 {
592 {
595 } initial_sequence;
598 {
601 } ending_sequence;
607 {
610 } initial_database_segment;
613 {
616 } ending_database_segment;
617 };
618
621 {
624 };
625
628 {
631 };
632
635 {
640 };
641
644 {
652 };
653
656 {
661 };
662
665 {
671 };
672
675 {
685
686 RecordHELIX() { clear(); }
687 void clear()
688 {
689 record_type = RECORD_TYPE__HELIX;
690 strncpy(record_name, RECORD_TAG_HELIX, 6);
691 serial_number = 0;
692 helix_ID[0] = '\0';
693 initial_residue.clear();
694 terminal_residue.clear();
695 helix_class = 0;
696 comment[0] = '\0';
697 length = 0;
698 }
699 };
700
703 {
709 };
710
713 {
720 Real orthogonal_vector[3];
726 };
727
730 {
736 };
737
740 {
746 };
747
750 {
755 {
759 };
760
761 HydrogenPartnerAtom hydrogen_partner_atom[2];
764 {
768 };
772 };
773
776 {
780 };
783 {
788 };
791 {
796 {
800 };
801 LinkPartner link_partner[2];
804 };
807 {
822
823 RecordMASTER() { clear(); }
824 void clear()
825 {
826 record_type = RECORD_TYPE__MASTER;
827 strcpy(record_name, RECORD_TAG_MASTER);
828 zero = number_of_HET_records = number_of_HELIX_records
829 = number_of_SHEET_records = number_of_TURN_records
830 = number_of_SITE_records = number_of_ORIGX_SCALE_MTRIX_records
831 = number_of_ATOM_HETATM_records = number_of_TER_records
832 = number_of_CONECT_records = number_of_SEQRES_records = 0;
833 }
834 };
837 {
841 };
844 {
851 };
854 {
858 Real transformation_matrix[4];
860 };
863 {
867 Real transformation_matrix[4];
869 };
872 {
876 Real transformation_matrix[4];
878 };
881 {
887 IDcode replacing_entry_code[8];
888 };
891 {
894 Real transformation_matrix[4];
895 };
898 {
901 Real transformation_matrix[4];
902 };
905 {
908 Real transformation_matrix[4];
909 };
912 {
917 };
920 {
928 LString6 name_of_modified_record[4];
929 };
930
933 {
936 Real transformation_matrix[4];
937 };
938
941 {
944 Real transformation_matrix[4];
945 };
946
949 {
952 Real transformation_matrix[4];
953 };
954
957 {
967 };
968
971 {
977 ResidueName residue_name[13];
978
980 {
981 clear();
982 }
983
984 void clear()
985 {
986 record_type = RECORD_TYPE__SEQRES;
987 strncpy(record_name, RECORD_TAG_SEQRES, 6);
988 serial_number = 0;
989 chain_ID = ' ';
990 number_of_residues_in_chain = 0L;
991 residue_name[0][0] = '\0';
992 residue_name[1][0] = '\0';
993 residue_name[2][0] = '\0';
994 residue_name[3][0] = '\0';
995 residue_name[4][0] = '\0';
996 residue_name[5][0] = '\0';
997 residue_name[6][0] = '\0';
998 residue_name[7][0] = '\0';
999 residue_name[8][0] = '\0';
1000 residue_name[9][0] = '\0';
1001 residue_name[10][0] = '\0';
1002 residue_name[11][0] = '\0';
1003 residue_name[12][0] = '\0';
1004 }
1005 };
1006
1009 {
1022
1023 RecordSHEET() { clear(); }
1024 void clear()
1025 {
1026 record_type = RECORD_TYPE__SHEET;
1027 strncpy(record_name, RECORD_TAG_SHEET, 6);
1028 strand_number = 0;
1029 sheet_ID[0] = '\0';;
1030 number_of_strands = 0;
1031 initial_residue.clear();
1032 terminal_residue.clear();
1033 sense_of_strand = 0;
1034 atom_name_in_current_strand[0] = '\0';
1035 residue_in_current_strand.clear();
1036 atom_name_in_previous_strand[0] = '\0';
1037 residue_in_previous_strand.clear();
1038 }
1039 };
1040
1043 {
1050 Real standard_vector_deviation[3];
1056 };
1057
1060 {
1076 };
1077
1080 {
1086 Residue residue[4];
1087 };
1088
1091 {
1096 {
1100 };
1101
1102 PartnerAtom partner_atom[2];
1105 };
1106
1109 {
1114 };
1115
1118 {
1124 IDcode old_codes[8];
1125 };
1126
1129 {
1133 Residue partner_residue[2];
1134 SymmetryOperator symmetry_operator[2];
1135
1136 RecordSSBOND() { clear(); }
1137 void clear()
1138 {
1139 record_type = RECORD_TYPE__SSBOND;
1140 strncpy(record_name, RECORD_TAG_SSBOND, 6);
1141 serial_number = 0;
1142 partner_residue[0].clear();
1143 partner_residue[1].clear();
1144 symmetry_operator[0] = 0;
1145 symmetry_operator[1] = 0;
1146 }
1147 };
1148
1152 {
1157 };
1158
1162 {
1167 };
1168
1172 {
1180
1181 RecordTURN() { clear(); }
1182 void clear()
1183 {
1184 record_type = RECORD_TYPE__TURN;
1185 strncpy(record_name, RECORD_TAG_TURN, 6);
1186 sequence_number = 0;
1187 turn_ID[0] = '\0';;
1188 initial_residue.clear();
1189 terminal_residue.clear();
1190 comment[0] = '\0';
1191 }
1192 };
1193
1197 {
1201 Real translation_vector[3];
1203 };
1205
1210 {
1222
1224 {
1225 clear();
1226 }
1227
1228 void clear()
1229 {
1230 remark_records = 0;
1231 het_records = 0;
1232 helix_records = 0;
1233 sheet_records = 0;
1234 turn_records = 0;
1235 site_records = 0;
1236 coordinate_transformation_records = 0;
1237 atomic_coordinate_records = 0;
1238 ter_records = 0;
1239 conect_records = 0;
1240 seqres_records = 0;
1241 }
1242 };
1243
1244
1246 {
1248 {
1254 {
1255 atom = &a;
1256 residue = a.getResidue();
1257 sec_struct = a.getSecondaryStructure();
1258 chain = a.getChain();
1259 }
1260 };
1261
1262
1264 {
1266 std::list<Position> bonds;
1267 std::list<Position> hbonds;
1268 std::list<Position> saltbridges;
1269 };
1270
1272 {
1281
1283 : a(0),
1284 b(0),
1285 c(0),
1286 alpha(0),
1287 beta(0),
1288 gamma(0),
1289 z_value(-1)
1290 {
1291 strcpy(space_group, "");
1292 }
1293 } unitcell_info;
1294
1296 {
1297 Real matrix[12];
1299 NCSMatrix(const BALL::Matrix4x4& m, bool is_given)
1300 {
1301 matrix[0] = m(0,0); matrix[1] = m(0,1); matrix[2] = m(0,2); matrix[3] = m(0,3);
1302 matrix[4] = m(1,0); matrix[5] = m(1,1); matrix[6] = m(1,2); matrix[7] = m(1,3);
1303 matrix[8] = m(2,0); matrix[9] = m(2,1); matrix[10] = m(2,2); matrix[11] = m(2,3);
1304 isgiven = is_given;
1305 }
1306 };
1307
1308 std::vector<NCSMatrix> ncs_matrices;
1309 std::vector<AtomEntry> atoms;
1310
1312 std::vector<const Bond*> hydrogen_bonds;
1313 std::vector<const Bond*> saltbridges;
1314 std::vector<const Bond*> ssbonds;
1315
1316 std::vector<std::pair<AChar, String> > chain_residue_names;
1317 std::vector<const SecondaryStructure*> sec_structs;
1318
1319 void clear()
1320 {
1321 atoms.clear();
1322 conect_atoms.clear();
1323 hydrogen_bonds.clear();
1324 saltbridges.clear();
1325 ssbonds.clear();
1326 }
1327
1328 };
1329
1334 {
1336 const ::BALL::Residue* current_residue;
1342 Position number; // number of the ATOM/HETATM/TER record
1343
1345 : current_chain(0x0),
1346 current_residue(0x0),
1347 residue_id(1),
1348 residue_insertion_code(' '),
1349 chain_id(' '),
1350 number(1)
1351 {
1352 strncpy(residue_name, "UNK", 4);
1353 strncpy(pdb_id, " ", 5);
1354 }
1355 };
1356
1359 BALL_EXPORT extern const RecordTypeFormat RECORD_TYPE_FORMAT [];
1360
1361 } // namespace PDB
1362
1363} // namespace BALL
1364
1365#endif // BALL_FORMAT_PDBDEFS_H
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
Definition: constants.h:13
BALL_EXTERN_VARIABLE const double c
Definition: constants.h:149
BALL_EXPORT const char * FORMAT_CON06_3
BALL_EXPORT const char * FORMAT_SIGUIJ
BALL_EXPORT const char * RECORD_TAG_ORIGX3
BALL_EXPORT const char * FORMAT_COMPND
char LString12[13]
Definition: PDBdefs.h:293
BALL_EXPORT const char * RECORD_TAG_CON064
BALL_EXPORT const char * FORMAT_HETATM
BALL_EXPORT const char * FORMAT_REVDAT
long Continuation
Definition: PDBdefs.h:261
BALL_EXPORT const char * FORMAT_ANISOU
char IDcode[5]
Definition: PDBdefs.h:265
char String2[3]
Definition: PDBdefs.h:313
char LString9[10]
Definition: PDBdefs.h:287
char LString21[22]
Definition: PDBdefs.h:297
char Specification[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:307
BALL_EXPORT const char * FORMAT_CON06_1
char String40[41]
Definition: PDBdefs.h:321
BALL_EXPORT const char * FORMAT_TER
BALL_EXPORT const char * FORMAT_HELIX
BALL_EXPORT const char * FORMAT_MTRIX1
BALL_EXPORT const char * RECORD_TAG_END
BALL_EXPORT const char * FORMAT_CON06_4
BALL_EXPORT const char * RECORD_TAG_CON062
BALL_EXPORT const char * RECORD_TAG_HELIX
BALL_EXPORT const char * FORMAT_UNKNOWN
BALL_EXPORT const char * FORMAT_HETSYN
BALL_EXPORT const char * RECORD_TAG_CON06
BALL_EXPORT const char * RECORD_TAG_SCALE2
char String5[6]
Definition: PDBdefs.h:319
BALL_EXPORT const char * FORMAT_SCALE2
char SList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:305
BALL_EXPORT const char * RECORD_TAG_LINK
BALL_EXPORT const char * FORMAT_REMARK
BALL_EXPORT const char * FORMAT_CAVEAT
BALL_EXPORT const char * FORMAT_SSBOND
BALL_EXPORT const char * FORMAT_MODRES
BALL_EXPORT const char * RECORD_TAG_SIGUIJ
BALL_EXPORT const char * RECORD_TAG_FTNOTE
BALL_EXPORT const char * RECORD_TAG_DBREF
BALL_EXPORT const char * FORMAT_JRNL
BALL_EXPORT const char * FORMAT_CON06_2
BALL_EXPORT const char * RECORD_TAG_SEQADV
@ SIZE_OF_PDB_LINE_BUFFER
Definition: PDBdefs.h:52
@ SIZE_OF_FORMAT_STRING_BUFFER
Definition: PDBdefs.h:53
@ SIZE_OF_PDB_RECORD_LINE
Definition: PDBdefs.h:51
BALL_EXPORT const char * RECORD_TAG_TITLE
BALL_EXPORT const char * FORMAT_ENDMDL
BALL_EXPORT const char * FORMAT_CONECT
BALL_EXPORT const char * FORMAT_SIGATM
BALL_EXPORT const char * FORMAT_ATOM
BALL_EXPORT const char * FORMAT_OBSLTE
BALL_EXPORT const char * RECORD_TAG_OBSLTE
BALL_EXPORT const char * RECORD_TAG_ORIGX1
BALL_EXPORT const char * FORMAT_TITLE
BALL_EXPORT const char * FORMAT_HETNAM
BALL_EXPORT const char * RECORD_TAG_SOURCE
char LString2[3]
Definition: PDBdefs.h:273
BALL_EXPORT const char * RECORD_TAG_HETATM
BALL_EXPORT const char * RECORD_TAG_SITE
BALL_EXPORT const char * FORMAT_MTRIX3
BALL_EXPORT const char * RECORD_TAG_MODEL
long SymmetryOperator
Definition: PDBdefs.h:323
BALL_EXPORT const char * FORMAT_DBREF
char RecordName[7]
Definition: PDBdefs.h:301
BALL_EXPORT const char * RECORD_TAG_CONECT
BALL_EXPORT const char * RECORD_TAG_TER
BALL_EXPORT const char * FORMAT_HYDBND
BALL_EXPORT const char * FORMAT_SCALE1
BALL_EXPORT const char * FORMAT_HET
BALL_EXPORT const char * RECORD_TAG_MTRIX3
BALL_EXPORT const char * FORMAT_AUTHOR
BALL_EXPORT const char * RECORD_TAG_CON061
char LString7[8]
Definition: PDBdefs.h:283
BALL_EXPORT const char * FORMAT_ORIGX2
BALL_EXPORT const char * FORMAT_FTNOTE
BALL_EXPORT const char * RECORD_TAG_SHEET
BALL_EXPORT const char * FORMAT_SITE
BALL_EXPORT const char * FORMAT_CON06
BALL_EXPORT const char * RECORD_TAG_JRNL
BALL_EXPORT const char * FORMAT_SOURCE
BALL_EXPORT const char * RECORD_TAG_ATOM
BALL_EXPORT const char * FORMAT_ORIGX3
BALL_EXPORT const char * FORMAT_EXPDTA
BALL_EXPORT const char * FORMAT_SPRSDE
BALL_EXPORT const RecordTypeFormat RECORD_TYPE_FORMAT[]
BALL_EXPORT const char * RECORD_TAG_HYDBND
BALL_EXPORT const char * FORMAT_TVECT
BALL_EXPORT const char * RECORD_TAG_CRYST1
char PDBString[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:311
RecordType
Definition: PDBdefs.h:59
@ RECORD_TYPE__SOURCE
Definition: PDBdefs.h:112
@ RECORD_TYPE__MODEL
Definition: PDBdefs.h:91
@ RECORD_TYPE__UNKNOWN
Definition: PDBdefs.h:60
@ RECORD_TYPE__CAVEAT
Definition: PDBdefs.h:64
@ RECORD_TYPE__HETSYN
Definition: PDBdefs.h:85
@ NUMBER_OF_REGISTERED_RECORD_TYPES
Definition: PDBdefs.h:120
@ RECORD_TYPE__SCALE3
Definition: PDBdefs.h:104
@ RECORD_TYPE__TER
Definition: PDBdefs.h:115
@ RECORD_TYPE__MTRIX2
Definition: PDBdefs.h:94
@ RECORD_TYPE__SIGUIJ
Definition: PDBdefs.h:109
@ RECORD_TYPE__SCALE2
Definition: PDBdefs.h:103
@ RECORD_TYPE__SCALE1
Definition: PDBdefs.h:102
@ RECORD_TYPE__CISPEP
Definition: PDBdefs.h:65
@ RECORD_TYPE__SHEET
Definition: PDBdefs.h:107
@ RECORD_TYPE__CRYST1
Definition: PDBdefs.h:73
@ RECORD_TYPE__SPRSDE
Definition: PDBdefs.h:113
@ RECORD_TYPE__ORIGX3
Definition: PDBdefs.h:99
@ RECORD_TYPE__CONECT
Definition: PDBdefs.h:67
@ RECORD_TYPE__OBSLTE
Definition: PDBdefs.h:96
@ RECORD_TYPE__MTRIX1
Definition: PDBdefs.h:93
@ RECORD_TYPE__CON064
Definition: PDBdefs.h:72
@ RECORD_TYPE__SLTBRG
Definition: PDBdefs.h:111
@ RECORD_TYPE__COMPND
Definition: PDBdefs.h:66
@ RECORD_TYPE__SIGATM
Definition: PDBdefs.h:108
@ RECORD_TYPE__ORIGX1
Definition: PDBdefs.h:97
@ RECORD_TYPE__MTRIX3
Definition: PDBdefs.h:95
@ RECORD_TYPE__CON061
Definition: PDBdefs.h:69
@ RECORD_TYPE__CON06
Definition: PDBdefs.h:68
@ RECORD_TYPE__REMARK
Definition: PDBdefs.h:100
@ RECORD_TYPE__MODRES
Definition: PDBdefs.h:92
@ RECORD_TYPE__DBREF
Definition: PDBdefs.h:74
@ RECORD_TYPE__HEADER
Definition: PDBdefs.h:80
@ RECORD_TYPE__EXPDTA
Definition: PDBdefs.h:77
@ RECORD_TYPE__HYDBND
Definition: PDBdefs.h:86
@ RECORD_TYPE__SEQADV
Definition: PDBdefs.h:105
@ RECORD_TYPE__HET
Definition: PDBdefs.h:82
@ RECORD_TYPE__LINK
Definition: PDBdefs.h:89
@ RECORD_TYPE__HELIX
Definition: PDBdefs.h:81
@ RECORD_TYPE__HETNAM
Definition: PDBdefs.h:84
@ RECORD_TYPE__SEQRES
Definition: PDBdefs.h:106
@ ALL_RECORD_TYPES
Definition: PDBdefs.h:122
@ RECORD_TYPE__ATOM
Definition: PDBdefs.h:62
@ RECORD_TYPE__SITE
Definition: PDBdefs.h:110
@ RECORD_TYPE__FORMUL
Definition: PDBdefs.h:78
@ RECORD_TYPE__JRNL
Definition: PDBdefs.h:87
@ RECORD_TYPE__CON062
Definition: PDBdefs.h:70
@ RECORD_TYPE__ORIGX2
Definition: PDBdefs.h:98
@ RECORD_TYPE__FTNOTE
Definition: PDBdefs.h:79
@ RECORD_TYPE__MASTER
Definition: PDBdefs.h:90
@ RECORD_TYPE__SSBOND
Definition: PDBdefs.h:114
@ RECORD_TYPE__TITLE
Definition: PDBdefs.h:116
@ RECORD_TYPE__END
Definition: PDBdefs.h:75
@ RECORD_TYPE__CON063
Definition: PDBdefs.h:71
@ RECORD_TYPE__TURN
Definition: PDBdefs.h:117
@ RECORD_TYPE__AUTHOR
Definition: PDBdefs.h:63
@ RECORD_TYPE__KEYWDS
Definition: PDBdefs.h:88
@ RECORD_TYPE__ENDMDL
Definition: PDBdefs.h:76
@ RECORD_TYPE__REVDAT
Definition: PDBdefs.h:101
@ RECORD_TYPE__ANISOU
Definition: PDBdefs.h:61
@ RECORD_TYPE__HETATM
Definition: PDBdefs.h:83
@ RECORD_TYPE__TVECT
Definition: PDBdefs.h:118
BALL_EXPORT const char * FORMAT_SHEET
char Date[10]
Definition: PDBdefs.h:263
BALL_EXPORT const char * RECORD_TAG_SEQRES
BALL_EXPORT const char * FORMAT_KEYWDS
BALL_EXPORT const char * FORMAT_SEQADV
BALL_EXPORT const char * FORMAT_END
BALL_EXPORT const char * RECORD_TAG_ENDMDL
char String3[4]
Definition: PDBdefs.h:315
BALL_EXPORT const char * FORMAT_CISPEP
BALL_EXPORT const char * RECORD_TAG_SPRSDE
char Character
Definition: PDBdefs.h:259
BALL_EXPORT const char * RECORD_TAG_TURN
char LString10[11]
Definition: PDBdefs.h:289
BALL_EXPORT const char * FORMAT_MODEL
BALL_EXPORT const char * FORMAT_TURN
BALL_EXPORT const char * RECORD_TAG_SLTBRG
char LString13[14]
Definition: PDBdefs.h:295
BALL_EXPORT const char * RECORD_TAG_MTRIX1
BALL_EXPORT const char * RECORD_TAG_HETSYN
BALL_EXPORT const char * RECORD_TAG_HEADER
BALL_EXPORT const char * RECORD_TAG_HET
BALL_EXPORT const char * RECORD_TAG_CAVEAT
BALL_EXPORT const char * RECORD_TAG_CISPEP
BALL_EXPORT const char * FORMAT_FORMUL
BALL_EXPORT const char * FORMAT_CRYST1
BALL_EXPORT const char * RECORD_TAG_ORIGX2
BALL_EXPORT const char * RECORD_TAG_SSBOND
char LString8[9]
Definition: PDBdefs.h:285
BALL_EXPORT const char * RECORD_TAG_REMARK
BALL_EXPORT const char * FORMAT_ATOM_PARTIAL_CRG
BALL_EXPORT const char * FORMAT_MASTER
BALL_EXPORT const char * RECORD_TAG_CON063
BALL_EXPORT const char * RECORD_TAG_MASTER
BALL_EXPORT const char * RECORD_TAG_FORMUL
BALL_EXPORT const char * RECORD_TAG_ANISOU
char PDBList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:269
char SpecificationList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:309
char LString6[7]
Definition: PDBdefs.h:281
BALL_EXPORT const char * RECORD_TAG_EXPDTA
BALL_EXPORT const char * FORMAT_ORIGX1
BALL_EXPORT const char * FORMAT_MTRIX2
BALL_EXPORT const char * RECORD_TAG_REVDAT
double Real
Definition: PDBdefs.h:299
BALL_EXPORT const char * FORMAT_SCALE3
BALL_EXPORT const char * FORMAT_LINK
BALL_EXPORT const char * FORMAT_HEADER
BALL_EXPORT const char * RECORD_TAG_MTRIX2
char LString4[5]
Definition: PDBdefs.h:277
BALL_EXPORT const char * RECORD_TAG_TVECT
char AChar
Definition: PDBdefs.h:255
BALL_EXPORT const char * RECORD_TAG_KEYWDS
char LString3[4]
Definition: PDBdefs.h:275
BALL_EXPORT const char * RECORD_TAG_AUTHOR
char LString5[6]
Definition: PDBdefs.h:279
BALL_EXPORT const char * RECORD_TAG_SIGATM
BALL_EXPORT const char * RECORD_TAG_HETNAM
char LString[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:271
BALL_EXPORT const char * RECORD_TAG_SCALE1
char ResidueName[4]
Definition: PDBdefs.h:303
BALL_EXPORT const char * RECORD_TAG_MODRES
BALL_EXPORT const char * RECORD_TAG_SCALE3
char LString11[12]
Definition: PDBdefs.h:291
long Integer
Definition: PDBdefs.h:267
char String4[5]
Definition: PDBdefs.h:317
BALL_EXPORT const char * RECORD_TAG_COMPND
BALL_EXPORT const char * FORMAT_SLTBRG
BALL_EXPORT const char * FORMAT_SEQRES
virtual void clear()
Definition: hashSet.h:660
const char * c_str() const BALL_NOEXCEPT
const char * format_string
Definition: PDBdefs.h:337
Character chain_ID
Definition: PDBdefs.h:343
AChar insertion_code
Definition: PDBdefs.h:345
ResidueName name
Definition: PDBdefs.h:342
Integer sequence_number
Definition: PDBdefs.h:344
void set(const ::BALL::Residue &residue)
Definition: PDBdefs.h:355
Character alternate_location_indicator
Definition: PDBdefs.h:381
RecordType record_type
Definition: PDBdefs.h:377
LString2 element_symbol
Definition: PDBdefs.h:390
RecordName record_name
Definition: PDBdefs.h:378
RecordName record_name
Definition: PDBdefs.h:399
LString4 segment_ID
Definition: PDBdefs.h:407
LString2 element_symbol
Definition: PDBdefs.h:408
LString4 partial_charge
Definition: PDBdefs.h:410
Character alternate_location_indicator
Definition: PDBdefs.h:402
RecordType record_type
Definition: PDBdefs.h:398
Integer serial_number
Definition: PDBdefs.h:400
Continuation continuation
Definition: PDBdefs.h:419
RecordType record_type
Definition: PDBdefs.h:417
RecordName record_name
Definition: PDBdefs.h:418
RecordName record_name
Definition: PDBdefs.h:428
RecordType record_type
Definition: PDBdefs.h:427
Continuation continuation
Definition: PDBdefs.h:429
Integer specific_model_ID
Definition: PDBdefs.h:443
RecordType record_type
Definition: PDBdefs.h:439
RecordName record_name
Definition: PDBdefs.h:440
Integer record_serial_number
Definition: PDBdefs.h:441
SpecificationList component_description
Definition: PDBdefs.h:454
RecordName record_name
Definition: PDBdefs.h:452
Continuation continuation
Definition: PDBdefs.h:453
RecordType record_type
Definition: PDBdefs.h:451
RecordName record_name
Definition: PDBdefs.h:462
Integer atom_serial_number
Definition: PDBdefs.h:463
RecordType record_type
Definition: PDBdefs.h:461
Integer atom_serial_number
Definition: PDBdefs.h:485
RecordType record_type
Definition: PDBdefs.h:483
RecordName record_name
Definition: PDBdefs.h:484
RecordName record_name
Definition: PDBdefs.h:500
RecordType record_type
Definition: PDBdefs.h:499
Integer atom_serial_number
Definition: PDBdefs.h:501
RecordName record_name
Definition: PDBdefs.h:516
Integer atom_serial_number
Definition: PDBdefs.h:517
RecordType record_type
Definition: PDBdefs.h:515
RecordName record_name
Definition: PDBdefs.h:532
Integer atom_serial_number
Definition: PDBdefs.h:533
RecordType record_type
Definition: PDBdefs.h:531
RecordName record_name
Definition: PDBdefs.h:548
Integer atom_serial_number
Definition: PDBdefs.h:549
RecordType record_type
Definition: PDBdefs.h:547
RecordName record_name
Definition: PDBdefs.h:567
RecordType record_type
Definition: PDBdefs.h:566
RecordType record_type
Definition: PDBdefs.h:586
LString12 sequence_database_ID_code
Definition: PDBdefs.h:604
LString8 sequence_database_accession_code
Definition: PDBdefs.h:603
LString6 sequence_database_name
Definition: PDBdefs.h:602
RecordName record_name
Definition: PDBdefs.h:587
Character chain_ID
Definition: PDBdefs.h:589
RecordType record_type
Definition: PDBdefs.h:622
RecordName record_name
Definition: PDBdefs.h:623
RecordType record_type
Definition: PDBdefs.h:629
RecordName record_name
Definition: PDBdefs.h:630
Continuation continuation
Definition: PDBdefs.h:638
RecordType record_type
Definition: PDBdefs.h:636
RecordName record_name
Definition: PDBdefs.h:637
PDBString chemical_formula
Definition: PDBdefs.h:651
RecordType record_type
Definition: PDBdefs.h:645
Integer component_number
Definition: PDBdefs.h:647
Integer continuation_number
Definition: PDBdefs.h:649
RecordName record_name
Definition: PDBdefs.h:646
RecordName record_name
Definition: PDBdefs.h:658
RecordType record_type
Definition: PDBdefs.h:657
RecordType record_type
Definition: PDBdefs.h:666
RecordName record_name
Definition: PDBdefs.h:667
String40 classification
Definition: PDBdefs.h:668
RecordType record_type
Definition: PDBdefs.h:676
Residue initial_residue
Definition: PDBdefs.h:680
Residue terminal_residue
Definition: PDBdefs.h:681
RecordName record_name
Definition: PDBdefs.h:677
PDBString text
Definition: PDBdefs.h:708
RecordType record_type
Definition: PDBdefs.h:704
Integer number_of_HETATM_records
Definition: PDBdefs.h:707
RecordName record_name
Definition: PDBdefs.h:705
LString2 element_symbol
Definition: PDBdefs.h:724
RecordType record_type
Definition: PDBdefs.h:714
RecordName record_name
Definition: PDBdefs.h:715
Character alternate_location_indicator
Definition: PDBdefs.h:718
RecordName record_name
Definition: PDBdefs.h:732
RecordType record_type
Definition: PDBdefs.h:731
PDBString chemical_name
Definition: PDBdefs.h:735
Continuation continuation
Definition: PDBdefs.h:733
RecordName record_name
Definition: PDBdefs.h:742
Continuation continuation
Definition: PDBdefs.h:743
RecordType record_type
Definition: PDBdefs.h:741
SymmetryOperator second_non_hydrogen_atom
Definition: PDBdefs.h:771
RecordType record_type
Definition: PDBdefs.h:751
HydrogenAtom hydrogen_atom
Definition: PDBdefs.h:769
SymmetryOperator first_non_hydrogen_atom
Definition: PDBdefs.h:770
RecordName record_name
Definition: PDBdefs.h:752
RecordName record_name
Definition: PDBdefs.h:778
RecordType record_type
Definition: PDBdefs.h:777
RecordType record_type
Definition: PDBdefs.h:784
RecordName record_name
Definition: PDBdefs.h:785
Continuation continuation
Definition: PDBdefs.h:786
RecordName record_name
Definition: PDBdefs.h:793
SymmetryOperator second_atom
Definition: PDBdefs.h:803
RecordType record_type
Definition: PDBdefs.h:792
SymmetryOperator first_atom
Definition: PDBdefs.h:802
Integer number_of_REMARK_records
Definition: PDBdefs.h:810
Integer number_of_SEQRES_records
Definition: PDBdefs.h:821
Integer number_of_SITE_records
Definition: PDBdefs.h:816
Integer number_of_ATOM_HETATM_records
Definition: PDBdefs.h:818
Integer number_of_HELIX_records
Definition: PDBdefs.h:813
Integer number_of_CONECT_records
Definition: PDBdefs.h:820
Integer number_of_ORIGX_SCALE_MTRIX_records
Definition: PDBdefs.h:817
RecordType record_type
Definition: PDBdefs.h:808
Integer number_of_TURN_records
Definition: PDBdefs.h:815
Integer number_of_SHEET_records
Definition: PDBdefs.h:814
Integer number_of_TER_records
Definition: PDBdefs.h:819
Integer number_of_HET_records
Definition: PDBdefs.h:812
RecordName record_name
Definition: PDBdefs.h:809
RecordName record_name
Definition: PDBdefs.h:839
Integer model_serial_number
Definition: PDBdefs.h:840
RecordType record_type
Definition: PDBdefs.h:838
RecordName record_name
Definition: PDBdefs.h:846
ResidueName standard_residue_name
Definition: PDBdefs.h:849
RecordType record_type
Definition: PDBdefs.h:845
RecordName record_name
Definition: PDBdefs.h:856
RecordType record_type
Definition: PDBdefs.h:855
RecordName record_name
Definition: PDBdefs.h:865
RecordType record_type
Definition: PDBdefs.h:864
RecordName record_name
Definition: PDBdefs.h:874
RecordType record_type
Definition: PDBdefs.h:873
RecordName record_name
Definition: PDBdefs.h:883
RecordType record_type
Definition: PDBdefs.h:882
Continuation continuation
Definition: PDBdefs.h:884
RecordName record_name
Definition: PDBdefs.h:893
RecordType record_type
Definition: PDBdefs.h:892
RecordName record_name
Definition: PDBdefs.h:900
RecordType record_type
Definition: PDBdefs.h:899
RecordName record_name
Definition: PDBdefs.h:907
RecordType record_type
Definition: PDBdefs.h:906
RecordName record_name
Definition: PDBdefs.h:914
RecordType record_type
Definition: PDBdefs.h:913
RecordType record_type
Definition: PDBdefs.h:921
Integer modification_type
Definition: PDBdefs.h:927
RecordName record_name
Definition: PDBdefs.h:922
Integer modification_number
Definition: PDBdefs.h:923
Continuation continuation
Definition: PDBdefs.h:924
RecordType record_type
Definition: PDBdefs.h:934
RecordName record_name
Definition: PDBdefs.h:935
RecordName record_name
Definition: PDBdefs.h:943
RecordType record_type
Definition: PDBdefs.h:942
RecordType record_type
Definition: PDBdefs.h:950
RecordName record_name
Definition: PDBdefs.h:951
RecordType record_type
Definition: PDBdefs.h:958
RecordName record_name
Definition: PDBdefs.h:959
Integer number_of_residues_in_chain
Definition: PDBdefs.h:976
RecordType record_type
Definition: PDBdefs.h:972
RecordName record_name
Definition: PDBdefs.h:973
RecordType record_type
Definition: PDBdefs.h:1010
Integer number_of_strands
Definition: PDBdefs.h:1014
Atom atom_name_in_previous_strand
Definition: PDBdefs.h:1020
Residue residue_in_previous_strand
Definition: PDBdefs.h:1021
Residue terminal_residue
Definition: PDBdefs.h:1016
RecordName record_name
Definition: PDBdefs.h:1011
Atom atom_name_in_current_strand
Definition: PDBdefs.h:1018
Residue residue_in_current_strand
Definition: PDBdefs.h:1019
Real standard_temperature_deviation
Definition: PDBdefs.h:1052
RecordType record_type
Definition: PDBdefs.h:1044
Character alternate_location_indicator
Definition: PDBdefs.h:1048
Real standard_occupancy_deviation
Definition: PDBdefs.h:1051
RecordName record_name
Definition: PDBdefs.h:1045
RecordName record_name
Definition: PDBdefs.h:1062
Character alternate_location_indicator
Definition: PDBdefs.h:1065
RecordType record_type
Definition: PDBdefs.h:1061
RecordType record_type
Definition: PDBdefs.h:1081
Integer number_of_residues
Definition: PDBdefs.h:1085
RecordName record_name
Definition: PDBdefs.h:1082
Integer sequence_number
Definition: PDBdefs.h:1083
SymmetryOperator second_atom
Definition: PDBdefs.h:1104
RecordType record_type
Definition: PDBdefs.h:1092
RecordName record_name
Definition: PDBdefs.h:1093
SymmetryOperator first_atom
Definition: PDBdefs.h:1103
RecordType record_type
Definition: PDBdefs.h:1110
SpecificationList sources
Definition: PDBdefs.h:1113
Continuation continuation
Definition: PDBdefs.h:1112
RecordName record_name
Definition: PDBdefs.h:1111
RecordName record_name
Definition: PDBdefs.h:1120
RecordType record_type
Definition: PDBdefs.h:1119
Continuation continuation
Definition: PDBdefs.h:1121
RecordType record_type
Definition: PDBdefs.h:1130
RecordName record_name
Definition: PDBdefs.h:1131
Integer serial_number
Definition: PDBdefs.h:1155
RecordType record_type
Definition: PDBdefs.h:1153
RecordName record_name
Definition: PDBdefs.h:1154
RecordType record_type
Definition: PDBdefs.h:1163
RecordName record_name
Definition: PDBdefs.h:1164
Continuation continuation
Definition: PDBdefs.h:1165
RecordType record_type
Definition: PDBdefs.h:1173
RecordName record_name
Definition: PDBdefs.h:1174
Integer sequence_number
Definition: PDBdefs.h:1175
Residue terminal_residue
Definition: PDBdefs.h:1178
Residue initial_residue
Definition: PDBdefs.h:1177
RecordName record_name
Definition: PDBdefs.h:1199
RecordType record_type
Definition: PDBdefs.h:1198
Size atomic_coordinate_records
Definition: PDBdefs.h:1218
Size coordinate_transformation_records
Definition: PDBdefs.h:1217
std::vector< const Bond * > saltbridges
Definition: PDBdefs.h:1313
std::vector< const Bond * > ssbonds
Definition: PDBdefs.h:1314
HashSet< const ::BALL::Atom * > conect_atoms
Definition: PDBdefs.h:1311
std::vector< std::pair< AChar, String > > chain_residue_names
Definition: PDBdefs.h:1316
std::vector< const Bond * > hydrogen_bonds
Definition: PDBdefs.h:1312
std::vector< AtomEntry > atoms
Definition: PDBdefs.h:1309
std::vector< NCSMatrix > ncs_matrices
Definition: PDBdefs.h:1308
std::vector< const SecondaryStructure * > sec_structs
Definition: PDBdefs.h:1317
const BALL::Residue * residue
Definition: PDBdefs.h:1250
const BALL::Chain * chain
Definition: PDBdefs.h:1252
AtomEntry(const BALL::Atom &a)
Definition: PDBdefs.h:1253
const BALL::SecondaryStructure * sec_struct
Definition: PDBdefs.h:1251
const BALL::Atom * atom
Definition: PDBdefs.h:1249
std::list< Position > bonds
Definition: PDBdefs.h:1266
std::list< Position > hbonds
Definition: PDBdefs.h:1267
std::list< Position > saltbridges
Definition: PDBdefs.h:1268
NCSMatrix(const BALL::Matrix4x4 &m, bool is_given)
Definition: PDBdefs.h:1299
const Chain * current_chain
Definition: PDBdefs.h:1335
const ::BALL::Residue * current_residue
Definition: PDBdefs.h:1336
const Residue * getResidue() const
const SecondaryStructure * getSecondaryStructure() const
const Chain * getChain() const
const String & getName() const
#define BALL_EXPORT
Definition: COMMON/global.h:50