BALL  1.5.0
PDBdefs.h
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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
29 # include <BALL/DATATYPE/hashSet.h>
30 #endif
31 
32 #ifndef BALL_MATHS_MATRIX44_H
33 # include <BALL/MATHS/matrix44.h>
34 #endif
35 
36 namespace 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 
254  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;
269  typedef char PDBList[SIZE_OF_PDB_RECORD_LINE + 1];
271  typedef char LString[SIZE_OF_PDB_RECORD_LINE + 1];
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];
305  typedef char SList[SIZE_OF_PDB_RECORD_LINE + 1];
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  {
342  ResidueName name;
343  Character chain_ID;
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  {
370  Real max_record_size[SIZE_OF_PDB_RECORD_LINE];
371  };
372 
376  {
378  RecordName record_name;
379  Integer serial_number;
380  Atom atom_name;
383  Integer u11;
384  Integer u22;
385  Integer u33;
386  Integer u12;
387  Integer u13;
388  Integer u23;
389  LString4 segment_ID;
390  LString2 element_symbol;
391  LString2 charge;
392  };
393 
397  {
399  RecordName record_name;
400  Integer serial_number;
401  Atom atom_name;
404  Real orthogonal_vector[3];
405  Real occupancy;
407  LString4 segment_ID;
408  LString2 element_symbol;
409  LString2 charge;
410  LString4 partial_charge; // not standard! Read if option PARSE_PARTIAL_CHARGES is set!
411  };
412 
416  {
418  RecordName record_name;
419  Continuation continuation;
420  PDBList authors;
421  };
422 
426  {
428  RecordName record_name;
429  Continuation continuation;
430  IDcode entry_code;
431  PDBString comment;
432  };
433 
437  {
440  RecordName record_name;
442  Residue residue[2];
445  };
446 
450  {
452  RecordName record_name;
453  Continuation continuation;
454  SpecificationList component_description;
455  };
456 
460  {
462  RecordName record_name;
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  {
484  RecordName record_name;
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  {
500  RecordName record_name;
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  {
516  RecordName record_name;
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  {
532  RecordName record_name;
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  {
548  RecordName record_name;
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  {
567  RecordName record_name;
569  struct UnitCell
570  {
571  Real a;
572  Real b;
573  Real c;
574  Real alpha;
575  Real beta;
576  Real gamma;
577  LString space_group;
578  Integer z_value;
579  } unit_cell;
580  };
581 
585  {
587  RecordName record_name;
588  IDcode entry_code;
589  Character chain_ID;
592  {
593  Integer number;
595  } initial_sequence;
598  {
599  Integer number;
601  } ending_sequence;
607  {
608  Integer number;
610  } initial_database_segment;
613  {
614  Integer number;
616  } ending_database_segment;
617  };
618 
621  {
623  RecordName record_name;
624  };
625 
628  {
630  RecordName record_name;
631  };
632 
635  {
637  RecordName record_name;
638  Continuation continuation;
639  SList technique;
640  };
641 
644  {
646  RecordName record_name;
648  LString3 het_ID;
650  Character is_water;
651  PDBString chemical_formula;
652  };
653 
656  {
658  RecordName record_name;
659  Integer number;
660  PDBString text;
661  };
662 
665  {
667  RecordName record_name;
668  String40 classification;
670  IDcode ID_code;
671  };
672 
675  {
677  RecordName record_name;
678  Integer serial_number;
679  LString3 helix_ID;
682  Integer helix_class;
683  PDBString comment;
684  Integer length;
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  {
705  RecordName record_name;
708  PDBString text;
709  };
710 
713  {
715  RecordName record_name;
716  Integer serial_number;
717  Atom atom_name;
720  Real orthogonal_vector[3];
721  Real occupancy;
723  LString4 segment_ID;
724  LString2 element_symbol;
725  LString2 charge;
726  };
727 
730  {
732  RecordName record_name;
733  Continuation continuation;
734  LString3 het_ID;
735  PDBString chemical_name;
736  };
737 
740  {
742  RecordName record_name;
743  Continuation continuation;
744  LString3 het_ID;
746  };
747 
750  {
752  RecordName record_name;
755  {
756  Atom atom_name;
759  };
760 
761  HydrogenPartnerAtom hydrogen_partner_atom[2];
764  {
765  Atom atom_name;
768  };
770  SymmetryOperator first_non_hydrogen_atom;
771  SymmetryOperator second_non_hydrogen_atom;
772  };
773 
776  {
778  RecordName record_name;
779  LString text;
780  };
783  {
785  RecordName record_name;
786  Continuation continuation;
787  PDBList keywords;
788  };
791  {
793  RecordName record_name;
796  {
797  Atom atom_name;
800  };
801  LinkPartner link_partner[2];
802  SymmetryOperator first_atom;
803  SymmetryOperator second_atom;
804  };
807  {
809  RecordName record_name;
811  Integer zero;
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  {
839  RecordName record_name;
841  };
844  {
846  RecordName record_name;
847  IDcode entry_code;
850  PDBString comment;
851  };
854  {
856  RecordName record_name;
857  Integer serial_number;
858  Real transformation_matrix[4];
859  Integer is_given;
860  };
863  {
865  RecordName record_name;
866  Integer serial_number;
867  Real transformation_matrix[4];
868  Integer is_given;
869  };
872  {
874  RecordName record_name;
875  Integer serial_number;
876  Real transformation_matrix[4];
877  Integer is_given;
878  };
881  {
883  RecordName record_name;
884  Continuation continuation;
886  IDcode entry_code;
887  IDcode replacing_entry_code[8];
888  };
891  {
893  RecordName record_name;
894  Real transformation_matrix[4];
895  };
898  {
900  RecordName record_name;
901  Real transformation_matrix[4];
902  };
905  {
907  RecordName record_name;
908  Real transformation_matrix[4];
909  };
912  {
914  RecordName record_name;
915  Integer remark_number;
916  LString text;
917  };
920  {
922  RecordName record_name;
924  Continuation continuation;
928  LString6 name_of_modified_record[4];
929  };
930 
933  {
935  RecordName record_name;
936  Real transformation_matrix[4];
937  };
938 
941  {
943  RecordName record_name;
944  Real transformation_matrix[4];
945  };
946 
949  {
951  RecordName record_name;
952  Real transformation_matrix[4];
953  };
954 
957  {
959  RecordName record_name;
960  IDcode id_code;
962  LString4 database;
963  LString9 db_id_code;
964  LString3 db_res;
965  Integer db_seq;
966  LString21 comment;
967  };
968 
971  {
973  RecordName record_name;
974  Integer serial_number;
975  Character chain_ID;
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  {
1011  RecordName record_name;
1012  Integer strand_number;
1013  LString3 sheet_ID;
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  {
1045  RecordName record_name;
1046  Integer serial_number;
1050  Real standard_vector_deviation[3];
1053  LString4 segment_ID;
1054  LString2 element_symbol;
1055  LString2 charge;
1056  };
1057 
1060  {
1062  RecordName record_name;
1063  Integer serial_number;
1067  Integer sig11;
1068  Integer sig22;
1069  Integer sig33;
1070  Integer sig12;
1071  Integer sig13;
1072  Integer sig23;
1073  LString4 segment_ID;
1074  LString2 element_symbol;
1075  LString2 charge;
1076  };
1077 
1080  {
1082  RecordName record_name;
1084  LString3 name;
1086  Residue residue[4];
1087  };
1088 
1091  {
1093  RecordName record_name;
1096  {
1100  };
1101 
1102  PartnerAtom partner_atom[2];
1103  SymmetryOperator first_atom;
1104  SymmetryOperator second_atom;
1105  };
1106 
1109  {
1111  RecordName record_name;
1112  Continuation continuation;
1113  SpecificationList sources;
1114  };
1115 
1118  {
1120  RecordName record_name;
1121  Continuation continuation;
1122  Date date;
1123  IDcode id_code;
1124  IDcode old_codes[8];
1125  };
1126 
1129  {
1131  RecordName record_name;
1132  Integer serial_number;
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  {
1154  RecordName record_name;
1155  Integer serial_number;
1157  };
1158 
1162  {
1164  RecordName record_name;
1165  Continuation continuation;
1166  PDBString title;
1167  };
1168 
1172  {
1174  RecordName record_name;
1176  LString3 turn_ID;
1179  PDBString comment;
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  {
1199  RecordName record_name;
1200  Integer serial_number;
1201  Real translation_vector[3];
1202  PDBString comment;
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  {
1273  Real a;
1274  Real b;
1275  Real c;
1276  Real alpha;
1277  Real beta;
1278  Real gamma;
1279  LString space_group;
1280  Integer z_value;
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];
1298  Integer isgiven;
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;
1337  Integer residue_id;
1339  AChar chain_id;
1340  LString3 residue_name;
1341  LString4 pdb_id;
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 
1360 
1361  } // namespace PDB
1362 
1363 } // namespace BALL
1364 
1365 #endif // BALL_FORMAT_PDBDEFS_H
Atom atom_name_in_current_strand
Definition: PDBdefs.h:1018
BALL_EXPORT const char * FORMAT_SCALE3
BALL_EXPORT const char * FORMAT_MTRIX2
LString8 sequence_database_accession_code
Definition: PDBdefs.h:603
LString12 sequence_database_ID_code
Definition: PDBdefs.h:604
RecordName record_name
Definition: PDBdefs.h:778
BALL_EXPORT const char * FORMAT_CON06
BALL_EXPORT const char * RECORD_TAG_FTNOTE
const char * c_str() const BALL_NOEXCEPT
RecordType record_type
Definition: PDBdefs.h:751
SymmetryOperator first_atom
Definition: PDBdefs.h:1103
Real standard_temperature_deviation
Definition: PDBdefs.h:1052
PDBString text
Definition: PDBdefs.h:708
Residue residue_in_current_strand
Definition: PDBdefs.h:1019
RecordName record_name
Definition: PDBdefs.h:785
BALL_EXPORT const char * FORMAT_KEYWDS
LString4 segment_ID
Definition: PDBdefs.h:407
RecordName record_name
Definition: PDBdefs.h:839
BALL_EXPORT const char * FORMAT_MASTER
Continuation continuation
Definition: PDBdefs.h:419
BALL_EXPORT const char * FORMAT_MTRIX1
Integer sequence_number
Definition: PDBdefs.h:344
Continuation continuation
Definition: PDBdefs.h:733
Atom atom_name_in_previous_strand
Definition: PDBdefs.h:1020
RecordName record_name
Definition: PDBdefs.h:440
std::list< Position > hbonds
Definition: PDBdefs.h:1267
RecordName record_name
Definition: PDBdefs.h:1174
RecordType record_type
Definition: PDBdefs.h:547
RecordName record_name
Definition: PDBdefs.h:809
BALL_EXPORT const char * FORMAT_SCALE2
RecordType record_type
Definition: PDBdefs.h:777
RecordType record_type
Definition: PDBdefs.h:531
Character alternate_location_indicator
Definition: PDBdefs.h:381
char RecordName[7]
Definition: PDBdefs.h:301
Integer number_of_REMARK_records
Definition: PDBdefs.h:810
const char * format_string
Definition: PDBdefs.h:337
RecordType record_type
Definition: PDBdefs.h:1119
char LString2[3]
Definition: PDBdefs.h:273
RecordType record_type
Definition: PDBdefs.h:427
Character alternate_location_indicator
Definition: PDBdefs.h:718
RecordName record_name
Definition: PDBdefs.h:705
RecordType record_type
Definition: PDBdefs.h:1110
BALL_EXPORT const char * RECORD_TAG_END
BALL_EXPORT const char * FORMAT_MODRES
RecordType record_type
Definition: PDBdefs.h:1061
RecordType record_type
Definition: PDBdefs.h:906
BALL_EXPORT const char * FORMAT_MTRIX3
char LString10[11]
Definition: PDBdefs.h:289
BALL_EXPORT const char * FORMAT_FORMUL
RecordType record_type
Definition: PDBdefs.h:882
BALL_EXPORT const char * RECORD_TAG_HET
Character alternate_location_indicator
Definition: PDBdefs.h:1048
BALL_EXPORT const char * FORMAT_HYDBND
BALL_EXPORT const char * FORMAT_HETATM
BALL_EXPORT const char * RECORD_TAG_DBREF
RecordType record_type
Definition: PDBdefs.h:566
const String & getName() const
BALL_EXPORT const char * FORMAT_LINK
Integer sequence_number
Definition: PDBdefs.h:1083
BALL_EXPORT const char * RECORD_TAG_CON061
std::list< Position > saltbridges
Definition: PDBdefs.h:1268
BALL_EXPORT const char * RECORD_TAG_COMPND
Continuation continuation
Definition: PDBdefs.h:429
BALL_EXPORT const char * FORMAT_ORIGX1
RecordName record_name
Definition: PDBdefs.h:900
RecordType record_type
Definition: PDBdefs.h:704
RecordType record_type
Definition: PDBdefs.h:657
RecordName record_name
Definition: PDBdefs.h:973
HashSet< const ::BALL::Atom * > conect_atoms
Definition: PDBdefs.h:1311
BALL_EXPORT const char * FORMAT_AUTHOR
char ResidueName[4]
Definition: PDBdefs.h:303
BALL_EXPORT const char * FORMAT_SLTBRG
RecordName record_name
Definition: PDBdefs.h:1045
SymmetryOperator second_non_hydrogen_atom
Definition: PDBdefs.h:771
char LString4[5]
Definition: PDBdefs.h:277
BALL_EXPORT const char * RECORD_TAG_LINK
Integer atom_serial_number
Definition: PDBdefs.h:549
BALL_EXPORT const char * RECORD_TAG_EXPDTA
BALL_EXPORT const char * FORMAT_SITE
Integer continuation_number
Definition: PDBdefs.h:649
BALL_EXPORT const char * RECORD_TAG_HETSYN
Integer component_number
Definition: PDBdefs.h:647
Integer number_of_HELIX_records
Definition: PDBdefs.h:813
RecordType record_type
Definition: PDBdefs.h:1130
BALL_EXPORT const char * RECORD_TAG_CON064
PDBString chemical_name
Definition: PDBdefs.h:735
RecordType record_type
Definition: PDBdefs.h:645
BALL_EXPORT const char * FORMAT_SHEET
BALL_EXPORT const char * RECORD_TAG_AUTHOR
Size coordinate_transformation_records
Definition: PDBdefs.h:1217
RecordName record_name
Definition: PDBdefs.h:793
Integer number_of_SHEET_records
Definition: PDBdefs.h:814
Continuation continuation
Definition: PDBdefs.h:924
RecordName record_name
Definition: PDBdefs.h:500
BALL_EXPORT const char * FORMAT_CAVEAT
RecordName record_name
Definition: PDBdefs.h:399
BALL_EXPORT const char * FORMAT_UNKNOWN
Integer modification_type
Definition: PDBdefs.h:927
const BALL::Residue * residue
Definition: PDBdefs.h:1250
RecordType record_type
Definition: PDBdefs.h:958
BALL_EXPORT const char * FORMAT_HETNAM
RecordName record_name
Definition: PDBdefs.h:715
const ::BALL::Residue * current_residue
Definition: PDBdefs.h:1336
Residue initial_residue
Definition: PDBdefs.h:680
std::vector< const Bond * > ssbonds
Definition: PDBdefs.h:1314
RecordType record_type
Definition: PDBdefs.h:934
const Chain * getChain() const
BALL_EXPORT const char * RECORD_TAG_TER
char AChar
Definition: PDBdefs.h:255
RecordName record_name
Definition: PDBdefs.h:1164
Integer number_of_TER_records
Definition: PDBdefs.h:819
RecordName record_name
Definition: PDBdefs.h:893
char String4[5]
Definition: PDBdefs.h:317
BALL_EXPORT const char * FORMAT_CON06_3
RecordType record_type
Definition: PDBdefs.h:636
const Residue * getResidue() const
SymmetryOperator first_non_hydrogen_atom
Definition: PDBdefs.h:770
char String5[6]
Definition: PDBdefs.h:319
BALL_EXPORT const char * FORMAT_TVECT
Integer number_of_SITE_records
Definition: PDBdefs.h:816
Continuation continuation
Definition: PDBdefs.h:453
RecordName record_name
Definition: PDBdefs.h:378
BALL_EXPORT const char * FORMAT_SEQADV
BALL_EXPORT const char * RECORD_TAG_TURN
BALL_EXPORT const char * RECORD_TAG_HELIX
Integer number_of_CONECT_records
Definition: PDBdefs.h:820
Integer number_of_HETATM_records
Definition: PDBdefs.h:707
RecordName record_name
Definition: PDBdefs.h:1111
BALL_EXPORT const char * RECORD_TAG_SIGATM
BALL_EXPORT const char * RECORD_TAG_ORIGX1
BALL_EXPORT const char * RECORD_TAG_HYDBND
Integer serial_number
Definition: PDBdefs.h:1155
RecordName record_name
Definition: PDBdefs.h:935
char IDcode[5]
Definition: PDBdefs.h:265
RecordType record_type
Definition: PDBdefs.h:714
RecordType record_type
Definition: PDBdefs.h:451
char Character
Definition: PDBdefs.h:259
BALL_EXPORT const char * RECORD_TAG_CRYST1
RecordName record_name
Definition: PDBdefs.h:1199
RecordName record_name
Definition: PDBdefs.h:1011
Integer number_of_residues
Definition: PDBdefs.h:1085
Integer model_serial_number
Definition: PDBdefs.h:840
BALL_EXPORT const char * RECORD_TAG_SEQADV
BALL_EXPORT const char * FORMAT_SIGATM
BALL_EXPORT const char * FORMAT_COMPND
Integer sequence_number
Definition: PDBdefs.h:1175
char LString5[6]
Definition: PDBdefs.h:279
BALL_EXPORT const char * RECORD_TAG_MTRIX2
RecordType record_type
Definition: PDBdefs.h:1092
Residue initial_residue
Definition: PDBdefs.h:1177
Continuation continuation
Definition: PDBdefs.h:638
BALL_EXPORT const char * RECORD_TAG_REMARK
BALL_EXPORT const char * FORMAT_HEADER
BALL_EXPORT const char * FORMAT_CON06_4
char SpecificationList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:309
RecordName record_name
Definition: PDBdefs.h:922
Continuation continuation
Definition: PDBdefs.h:1165
BALL_EXPORT const char * RECORD_TAG_CISPEP
RecordName record_name
Definition: PDBdefs.h:1120
RecordType record_type
Definition: PDBdefs.h:586
BALL_EXPORT const char * FORMAT_TITLE
BALL_EXPORT const char * FORMAT_FTNOTE
RecordName record_name
Definition: PDBdefs.h:677
Integer atom_serial_number
Definition: PDBdefs.h:485
RecordName record_name
Definition: PDBdefs.h:907
Integer number_of_SEQRES_records
Definition: PDBdefs.h:821
char Specification[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:307
BALL_EXPORT const char * RECORD_TAG_REVDAT
BALL_EXPORT const char * RECORD_TAG_OBSLTE
Integer atom_serial_number
Definition: PDBdefs.h:501
RecordType record_type
Definition: PDBdefs.h:499
Character chain_ID
Definition: PDBdefs.h:343
char SList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:305
RecordType record_type
Definition: PDBdefs.h:1044
RecordType record_type
Definition: PDBdefs.h:838
LString4 partial_charge
Definition: PDBdefs.h:410
BALL_EXPORT const char * FORMAT_ANISOU
BALL_EXPORT const char * FORMAT_END
Integer specific_model_ID
Definition: PDBdefs.h:443
BALL_EXPORT const char * RECORD_TAG_ORIGX3
RecordType record_type
Definition: PDBdefs.h:741
RecordType record_type
Definition: PDBdefs.h:515
RecordName record_name
Definition: PDBdefs.h:667
char Date[10]
Definition: PDBdefs.h:263
RecordName record_name
Definition: PDBdefs.h:637
std::vector< NCSMatrix > ncs_matrices
Definition: PDBdefs.h:1308
RecordName record_name
Definition: PDBdefs.h:646
SymmetryOperator second_atom
Definition: PDBdefs.h:803
BALL_EXPORT const char * RECORD_TAG_SITE
AtomEntry(const BALL::Atom &a)
Definition: PDBdefs.h:1253
RecordName record_name
Definition: PDBdefs.h:752
BALL_EXPORT const char * RECORD_TAG_KEYWDS
char LString7[8]
Definition: PDBdefs.h:283
RecordType record_type
Definition: PDBdefs.h:864
RecordName record_name
Definition: PDBdefs.h:1154
SymmetryOperator second_atom
Definition: PDBdefs.h:1104
char LString6[7]
Definition: PDBdefs.h:281
PDBString chemical_formula
Definition: PDBdefs.h:651
Continuation continuation
Definition: PDBdefs.h:884
BALL_EXPORT const char * RECORD_TAG_HETATM
RecordType record_type
Definition: PDBdefs.h:1163
Continuation continuation
Definition: PDBdefs.h:786
BALL_EXPORT const char * RECORD_TAG_MTRIX3
BALL_EXPORT const char * FORMAT_ATOM_PARTIAL_CRG
Integer serial_number
Definition: PDBdefs.h:400
Integer modification_number
Definition: PDBdefs.h:923
RecordType record_type
Definition: PDBdefs.h:629
SymmetryOperator first_atom
Definition: PDBdefs.h:802
BALL_EXPORT const char * RECORD_TAG_CONECT
RecordName record_name
Definition: PDBdefs.h:856
RecordName record_name
Definition: PDBdefs.h:658
Character alternate_location_indicator
Definition: PDBdefs.h:1065
RecordName record_name
Definition: PDBdefs.h:516
Character alternate_location_indicator
Definition: PDBdefs.h:402
RecordName record_name
Definition: PDBdefs.h:462
RecordName record_name
Definition: PDBdefs.h:742
BALL_EXPORT const char * RECORD_TAG_MODEL
BALL_EXPORT const char * RECORD_TAG_SCALE1
RecordType record_type
Definition: PDBdefs.h:377
BALL_EXPORT const char * FORMAT_HELIX
Residue residue_in_previous_strand
Definition: PDBdefs.h:1021
RecordName record_name
Definition: PDBdefs.h:587
Integer number_of_residues_in_chain
Definition: PDBdefs.h:976
LString2 element_symbol
Definition: PDBdefs.h:408
BALL_EXPORT const char * FORMAT_CON06_2
std::vector< const Bond * > saltbridges
Definition: PDBdefs.h:1313
Continuation continuation
Definition: PDBdefs.h:1112
char String3[4]
Definition: PDBdefs.h:315
BALL_EXPORT const char * RECORD_TAG_TITLE
Integer number_of_strands
Definition: PDBdefs.h:1014
BALL_EXPORT const char * RECORD_TAG_CAVEAT
BALL_EXPORT const char * FORMAT_REMARK
Integer atom_serial_number
Definition: PDBdefs.h:517
RecordName record_name
Definition: PDBdefs.h:846
BALL_EXPORT const char * FORMAT_ORIGX2
#define BALL_EXPORT
Definition: COMMON/global.h:50
RecordType
Definition: PDBdefs.h:58
BALL_EXPORT const char * FORMAT_TER
BALL_EXPORT const char * FORMAT_SCALE1
const BALL::SecondaryStructure * sec_struct
Definition: PDBdefs.h:1251
BALL_EXPORT const char * FORMAT_OBSLTE
RecordName record_name
Definition: PDBdefs.h:1082
RecordName record_name
Definition: PDBdefs.h:532
RecordType record_type
Definition: PDBdefs.h:792
char PDBList[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:269
Continuation continuation
Definition: PDBdefs.h:1121
BALL_EXPORT const char * FORMAT_REVDAT
BALL_EXPORT const char * RECORD_TAG_CON06
RecordType record_type
Definition: PDBdefs.h:972
BALL_EXPORT const RecordTypeFormat RECORD_TYPE_FORMAT[]
char String2[3]
Definition: PDBdefs.h:313
double Real
Definition: PDBdefs.h:299
HydrogenAtom hydrogen_atom
Definition: PDBdefs.h:769
RecordType record_type
Definition: PDBdefs.h:942
std::vector< AtomEntry > atoms
Definition: PDBdefs.h:1309
const SecondaryStructure * getSecondaryStructure() const
RecordName record_name
Definition: PDBdefs.h:914
const BALL::Chain * chain
Definition: PDBdefs.h:1252
Residue terminal_residue
Definition: PDBdefs.h:681
Integer number_of_HET_records
Definition: PDBdefs.h:812
Integer record_serial_number
Definition: PDBdefs.h:441
RecordType record_type
Definition: PDBdefs.h:1153
char LString8[9]
Definition: PDBdefs.h:285
BALL_EXPORT const char * FORMAT_ATOM
BALL_EXPORT const char * FORMAT_CRYST1
BALL_EXPORT const char * FORMAT_DBREF
Definition: constants.h:12
RecordName record_name
Definition: PDBdefs.h:951
NCSMatrix(const BALL::Matrix4x4 &m, bool is_given)
Definition: PDBdefs.h:1299
RecordName record_name
Definition: PDBdefs.h:874
BALL_EXPORT const char * FORMAT_CON06_1
Integer number_of_TURN_records
Definition: PDBdefs.h:815
BALL_EXPORT const char * RECORD_TAG_SSBOND
Character chain_ID
Definition: PDBdefs.h:589
BALL_EXPORT const char * RECORD_TAG_MASTER
RecordName record_name
Definition: PDBdefs.h:1062
RecordName record_name
Definition: PDBdefs.h:959
RecordName record_name
Definition: PDBdefs.h:418
BALL_EXPORT const char * RECORD_TAG_SCALE3
RecordType record_type
Definition: PDBdefs.h:676
RecordName record_name
Definition: PDBdefs.h:732
BALL_EXPORT const char * RECORD_TAG_HEADER
BALL_EXPORT const char * RECORD_TAG_CON063
BALL_EXPORT const char * RECORD_TAG_ATOM
BALL_EXPORT const char * RECORD_TAG_MTRIX1
RecordType record_type
Definition: PDBdefs.h:1173
RecordType record_type
Definition: PDBdefs.h:950
BALL_EXPORT const char * RECORD_TAG_SIGUIJ
RecordType record_type
Definition: PDBdefs.h:784
BALL_EXPORT const char * RECORD_TAG_SHEET
Integer atom_serial_number
Definition: PDBdefs.h:533
LString2 element_symbol
Definition: PDBdefs.h:724
std::vector< const SecondaryStructure * > sec_structs
Definition: PDBdefs.h:1317
char LString9[10]
Definition: PDBdefs.h:287
BALL_EXPORT const char * FORMAT_JRNL
RecordName record_name
Definition: PDBdefs.h:943
RecordType record_type
Definition: PDBdefs.h:873
ResidueName name
Definition: PDBdefs.h:342
BALL_EXPORT const char * FORMAT_MODEL
char LString11[12]
Definition: PDBdefs.h:291
BALL_EXPORT const char * RECORD_TAG_SEQRES
RecordName record_name
Definition: PDBdefs.h:630
RecordName record_name
Definition: PDBdefs.h:428
BALL_EXPORT const char * RECORD_TAG_ORIGX2
RecordType record_type
Definition: PDBdefs.h:731
BALL_EXPORT const char * RECORD_TAG_SCALE2
BALL_EXPORT const char * RECORD_TAG_FORMUL
char LString[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:271
char PDBString[SIZE_OF_PDB_RECORD_LINE+1]
Definition: PDBdefs.h:311
BALL_EXPORT const char * FORMAT_HET
char LString13[14]
Definition: PDBdefs.h:295
ResidueName standard_residue_name
Definition: PDBdefs.h:849
RecordType record_type
Definition: PDBdefs.h:461
long Continuation
Definition: PDBdefs.h:261
Residue terminal_residue
Definition: PDBdefs.h:1016
RecordType record_type
Definition: PDBdefs.h:899
RecordType record_type
Definition: PDBdefs.h:439
RecordType record_type
Definition: PDBdefs.h:855
BALL_EXPORT const char * FORMAT_SPRSDE
SpecificationList component_description
Definition: PDBdefs.h:454
RecordName record_name
Definition: PDBdefs.h:452
BALL_EXPORT const char * FORMAT_HETSYN
RecordName record_name
Definition: PDBdefs.h:548
BALL_EXPORT const char * FORMAT_SOURCE
RecordType record_type
Definition: PDBdefs.h:483
BALL_EXPORT const char * FORMAT_EXPDTA
RecordType record_type
Definition: PDBdefs.h:1010
SpecificationList sources
Definition: PDBdefs.h:1113
Residue terminal_residue
Definition: PDBdefs.h:1178
long SymmetryOperator
Definition: PDBdefs.h:323
RecordType record_type
Definition: PDBdefs.h:1198
RecordName record_name
Definition: PDBdefs.h:1131
RecordType record_type
Definition: PDBdefs.h:892
BALL_EXPORT const char * RECORD_TAG_SOURCE
char String40[41]
Definition: PDBdefs.h:321
BALL_EXPORT const char * RECORD_TAG_CON062
RecordType record_type
Definition: PDBdefs.h:1081
BALL_EXPORT const char * FORMAT_SSBOND
Integer number_of_ORIGX_SCALE_MTRIX_records
Definition: PDBdefs.h:817
Integer number_of_ATOM_HETATM_records
Definition: PDBdefs.h:818
virtual void clear()
Definition: hashSet.h:660
RecordType record_type
Definition: PDBdefs.h:808
RecordName record_name
Definition: PDBdefs.h:865
RecordType record_type
Definition: PDBdefs.h:398
RecordName record_name
Definition: PDBdefs.h:1093
BALL_EXPORT const char * RECORD_TAG_SLTBRG
LString2 element_symbol
Definition: PDBdefs.h:390
RecordType record_type
Definition: PDBdefs.h:417
RecordType record_type
Definition: PDBdefs.h:921
long Integer
Definition: PDBdefs.h:267
RecordType record_type
Definition: PDBdefs.h:913
BALL_EXPORT const char * FORMAT_CONECT
BALL_EXPORT const char * RECORD_TAG_TVECT
RecordName record_name
Definition: PDBdefs.h:883
std::vector< std::pair< AChar, String > > chain_residue_names
Definition: PDBdefs.h:1316
RecordType record_type
Definition: PDBdefs.h:622
RecordType record_type
Definition: PDBdefs.h:845
const Chain * current_chain
Definition: PDBdefs.h:1335
BALL_EXPORT const char * RECORD_TAG_ENDMDL
const BALL::Atom * atom
Definition: PDBdefs.h:1249
BALL_EXPORT const char * FORMAT_SIGUIJ
BALL_EXPORT const char * RECORD_TAG_HETNAM
std::list< Position > bonds
Definition: PDBdefs.h:1266
AChar insertion_code
Definition: PDBdefs.h:345
RecordName record_name
Definition: PDBdefs.h:623
BALL_EXPORT const char * RECORD_TAG_ANISOU
std::vector< const Bond * > hydrogen_bonds
Definition: PDBdefs.h:1312
BALL_EXPORT const char * FORMAT_SEQRES
char LString12[13]
Definition: PDBdefs.h:293
String40 classification
Definition: PDBdefs.h:668
Continuation continuation
Definition: PDBdefs.h:743
Real standard_occupancy_deviation
Definition: PDBdefs.h:1051
RecordName record_name
Definition: PDBdefs.h:567
BALL_EXPORT const char * RECORD_TAG_JRNL
BALL_EXPORT const char * RECORD_TAG_SPRSDE
BALL_EXPORT const char * FORMAT_ENDMDL
RecordType record_type
Definition: PDBdefs.h:666
char LString21[22]
Definition: PDBdefs.h:297
BALL_EXPORT const char * FORMAT_ORIGX3
RecordName record_name
Definition: PDBdefs.h:484
BALL_EXPORT const char * FORMAT_TURN
BALL_EXPORT const char * RECORD_TAG_MODRES
Size atomic_coordinate_records
Definition: PDBdefs.h:1218
char LString3[4]
Definition: PDBdefs.h:275
LString6 sequence_database_name
Definition: PDBdefs.h:602
BALL_EXPORT const char * FORMAT_CISPEP
Integer atom_serial_number
Definition: PDBdefs.h:463