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IMP Reference Guide  2.11.0
The Integrative Modeling Platform
pdb.h
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1 /**
2  * \file IMP/atom/pdb.h
3  * \brief Functions to read PDBs
4  *
5  * Copyright 2007-2019 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_PDB_H
10 #define IMPATOM_PDB_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include "Hierarchy.h"
14 #include "Atom.h"
15 #include "element.h"
16 #include "internal/pdb.h"
17 #include "atom_macros.h"
18 #include <IMP/file.h>
19 #include "Selection.h"
20 #include <IMP/Model.h>
21 #include <IMP/Particle.h>
22 #include <IMP/OptimizerState.h>
23 #include <IMP/internal/utility.h>
24 #include <boost/format.hpp>
25 #include <boost/algorithm/string.hpp>
26 
27 IMPATOM_BEGIN_NAMESPACE
28 
29 //! Select which atoms to read from a PDB file
30 /** Selector is a general purpose class used to select records from a PDB
31  file. Using descendants of this class one may implement arbitrary
32  selection functions and pass them to PDB reading functions
33  for object selection. Simple selectors can be used to build more complicated
34  ones. Inheritance means "AND" unless otherwise noted (that is, the
35  CAlphaPDBSelector takes all non-alternate C-alphas since it inherits from
36  NonAlternativePDBSelector).
37 
38  \see read_pdb, read_mmcif
39 */
40 class IMPATOMEXPORT PDBSelector : public IMP::Object {
41  public:
42  PDBSelector(std::string name) : Object(name) {}
43  //! Return true if the line should be processed
44  virtual bool get_is_selected(const std::string &pdb_line) const = 0;
45  virtual ~PDBSelector();
46 };
47 
49 
50 //! Select all ATOM and HETATM records which are not alternatives
52  public:
53  NonAlternativePDBSelector(std::string name = "NonAlternativePDBSelector%1%")
54  : PDBSelector(name) {}
55 
56  bool get_is_selected(const std::string &pdb_line) const {
57  return (internal::atom_alt_loc_indicator(pdb_line) == ' ' ||
58  internal::atom_alt_loc_indicator(pdb_line) == 'A');
59  }
61 };
62 
63 //! Select all non-alternative ATOM records
65  public:
66  ATOMPDBSelector(std::string name = "ATOMPDBSelector%1%")
67  : NonAlternativePDBSelector(name) {}
68 
69  bool get_is_selected(const std::string &pdb_line) const {
70  return (NonAlternativePDBSelector::get_is_selected(pdb_line) &&
71  internal::is_ATOM_rec(pdb_line));
72  }
74 };
75 
76 //! Select all CA ATOM records
78  public:
79  CAlphaPDBSelector(std::string name = "CAlphaPDBSelector%1%")
80  : NonAlternativePDBSelector(name) {}
81 
82  bool get_is_selected(const std::string &pdb_line) const {
83  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
84  const std::string type = internal::atom_type(pdb_line);
85  return (type[1] == 'C' && type[2] == 'A' && type[3] == ' ');
86  }
88 };
89 
90 //! Select all CB ATOM records
92  public:
93  CBetaPDBSelector(std::string name = "CBetaPDBSelector%1%")
94  : NonAlternativePDBSelector(name) {}
95 
96  bool get_is_selected(const std::string &pdb_line) const {
97  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
98  const std::string type = internal::atom_type(pdb_line);
99  return (type[1] == 'C' && type[2] == 'B' && type[3] == ' ');
100  }
102 };
103 
104 //! Select all atoms of the given types
105 /** Note that unlike CAlphaPDBSelector and similar classes, this selects all
106  atoms, even those in alternative locations (combine with
107  a NonAlternativePDBSelector if necessary).
108  */
110  Strings atom_types_;
111  public:
112  AtomTypePDBSelector(Strings atom_types,
113  std::string name = "AtomTypePDBSelector%1%")
114  : PDBSelector(name), atom_types_(atom_types) {
115  std::sort(atom_types_.begin(), atom_types_.end());
116  }
117 
118  bool get_is_selected(const std::string &pdb_line) const {
119  std::string type = internal::atom_type(pdb_line);
120  boost::trim(type);
121  return std::binary_search(atom_types_.begin(), atom_types_.end(), type);
122  }
124 };
125 
126 //! Select all atoms in residues of the given types
127 /** Note that unlike CAlphaPDBSelector and similar classes, this selects all
128  atoms, even those in alternative locations (combine with
129  a NonAlternativePDBSelector if necessary).
130  */
132  Strings residue_types_;
133  public:
134  ResidueTypePDBSelector(Strings residue_types,
135  std::string name = "ResidueTypePDBSelector%1%")
136  : PDBSelector(name), residue_types_(residue_types) {
137  std::sort(residue_types_.begin(), residue_types_.end());
138  }
139 
140  bool get_is_selected(const std::string &pdb_line) const {
141  std::string type = internal::atom_residue_name(pdb_line);
142  boost::trim(type);
143  return std::binary_search(residue_types_.begin(), residue_types_.end(),
144  type);
145  }
147 };
148 
149 //! Select all C (not CA or CB) ATOM records
151  public:
152  CPDBSelector(std::string name = "CPDBSelector%1%")
153  : NonAlternativePDBSelector(name) {}
154 
155  bool get_is_selected(const std::string &pdb_line) const {
156  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
157  const std::string type = internal::atom_type(pdb_line);
158  return (type[1] == 'C' && type[2] == ' ' && type[3] == ' ');
159  }
161 };
162 
163 //! Select all N ATOM records
165  public:
166  NPDBSelector(std::string name = "NPDBSelector%1%")
167  : NonAlternativePDBSelector(name) {}
168 
169  bool get_is_selected(const std::string &pdb_line) const {
170  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
171  const std::string type = internal::atom_type(pdb_line);
172  return (type[1] == 'N' && type[2] == ' ' && type[3] == ' ');
173  }
175 };
176 
177 //! Defines a selector that will pick every ATOM and HETATM record
178 class AllPDBSelector : public PDBSelector {
179  public:
180  AllPDBSelector(std::string name = "AllPDBSelector%1%") : PDBSelector(name) {}
181 
182  bool get_is_selected(const std::string &pdb_line) const {
183  return (true || pdb_line.empty());
184  }
186 };
187 
188 //! Select all ATOM and HETATM records with the given chain ids
190  public:
191  bool get_is_selected(const std::string &pdb_line) const {
192  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) {
193  return false;
194  }
195  for (int i = 0; i < (int)chains_.length(); i++) {
196  if (internal::atom_chain_id(pdb_line) == chains_[i]) return true;
197  }
198  return false;
199  }
201  //! The chain id can be any character in chains
202  /** \note This limits the selection to single-character chain IDs
203  (mmCIF files support multiple-character chain names) */
204  ChainPDBSelector(const std::string &chains,
205  std::string name = "ChainPDBSelector%1%")
206  : NonAlternativePDBSelector(name), chains_(chains) {}
207 
208  private:
209  std::string chains_;
210 };
211 
212 //! Select all non-water ATOM and HETATM records
214  public:
215  WaterPDBSelector(std::string name = "WaterPDBSelector%1%")
216  : NonAlternativePDBSelector(name) {}
217 
218  bool get_is_selected(const std::string &pdb_line) const {
219  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) {
220  return false;
221  }
222  const std::string res_name = internal::atom_residue_name(pdb_line);
223  return ((res_name[0] == 'H' && res_name[1] == 'O' && res_name[2] == 'H') ||
224  (res_name[0] == 'D' && res_name[1] == 'O' && res_name[2] == 'D'));
225  }
227 };
228 
229 //! Select all hydrogen ATOM and HETATM records
230 class IMPATOMEXPORT HydrogenPDBSelector : public NonAlternativePDBSelector {
231  bool is_hydrogen(std::string pdb_line) const;
232 
233  public:
234  HydrogenPDBSelector(std::string name = "HydrogenPDBSelector%1%")
235  : NonAlternativePDBSelector(name) {}
236 
237  bool get_is_selected(const std::string &pdb_line) const {
238  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
239  return is_hydrogen(pdb_line);
240  }
242 };
243 
244 //! Select non water and non hydrogen atoms
247 
248  public:
249  bool get_is_selected(const std::string &pdb_line) const {
250  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) {
251  return false;
252  }
253  return (!ws_->get_is_selected(pdb_line) && !hs_->get_is_selected(pdb_line));
254  }
256  NonWaterNonHydrogenPDBSelector(std::string name)
258  ws_(new WaterPDBSelector()),
259  hs_(new HydrogenPDBSelector()) {}
261  : NonAlternativePDBSelector("NonWaterPDBSelector%1%"),
262  ws_(new WaterPDBSelector()),
263  hs_(new HydrogenPDBSelector()) {}
264 };
265 
266 //! Select non hydrogen atoms
269 
270  public:
271  bool get_is_selected(const std::string &pdb_line) const {
272  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) {
273  return false;
274  }
275  return (!hs_->get_is_selected(pdb_line));
276  }
278  NonHydrogenPDBSelector(std::string name)
280  hs_(new HydrogenPDBSelector()) {}
282  : NonAlternativePDBSelector("NonHydrogenPDBSelector%1%"),
283  hs_(new HydrogenPDBSelector()) {}
284 };
285 
286 //! Select all non-water non-alternative ATOM and HETATM records
289 
290  public:
291  bool get_is_selected(const std::string &pdb_line) const {
292  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) {
293  return false;
294  }
295  return (!ws_->get_is_selected(pdb_line));
296  }
298  NonWaterPDBSelector(std::string name)
299  : NonAlternativePDBSelector(name), ws_(new WaterPDBSelector()) {}
301  : NonAlternativePDBSelector("NonWaterPDBSelector%1%"),
302  ws_(new WaterPDBSelector()) {}
303 };
304 
305 //! Select all backbone (N,CA,C,O) ATOM records
307  public:
308  BackbonePDBSelector(std::string name = "BackbonePDBSelector%1%")
310 
311  bool get_is_selected(const std::string &pdb_line) const {
312  if (!NonWaterNonHydrogenPDBSelector::get_is_selected(pdb_line))
313  return false;
314  const std::string type = internal::atom_type(pdb_line);
315  return ((type[1] == 'N' && type[2] == ' ' && type[3] == ' ') ||
316  (type[1] == 'C' && type[2] == 'A' && type[3] == ' ') ||
317  (type[1] == 'C' && type[2] == ' ' && type[3] == ' ') ||
318  (type[1] == 'O' && type[2] == ' ' && type[3] == ' '));
319  }
321 };
322 
323 //! Select all P (= phosphate) ATOM records
325  public:
326  PPDBSelector(std::string name = "PPDBSelector%1%")
327  : NonAlternativePDBSelector(name) {}
328 
329  bool get_is_selected(const std::string &pdb_line) const {
330  if (!NonAlternativePDBSelector::get_is_selected(pdb_line)) return false;
331  const std::string type = internal::atom_type(pdb_line);
332  return (type[1] == 'P' && type[2] == ' ' && type[3] == ' ');
333  }
335 };
336 
337 //! Select atoms which are selected by both selectors
338 /** To use do something like
339  \code
340  read_pdb(name, m, AndPDBSelector(PPDBSelector(), WaterPDBSelector()));
341  \endcode
342 
343  In Python, the and operator (&) can be used to the same effect:
344  \code
345  read_pdb(name, m, PPDBSelector() & WaterPDBSelector());
346  \endcode
347  */
348 class AndPDBSelector : public PDBSelector {
349  const IMP::PointerMember<PDBSelector> a_, b_;
350 
351  public:
352  bool get_is_selected(const std::string &pdb_line) const {
353  return a_->get_is_selected(pdb_line) && b_->get_is_selected(pdb_line);
354  }
357  : PDBSelector("AndPDBSelector%1%"), a_(a), b_(b) {}
358 };
359 
360 //! Select atoms which are selected by either or both selectors
361 /** To use do something like
362  \code
363  read_pdb(name, m, OrPDBSelector(PPDBSelector(), WaterPDBSelector()));
364  \endcode
365 
366  In Python, the or operator (|) can be used to the same effect:
367  \code
368  read_pdb(name, m, PPDBSelector() | WaterPDBSelector());
369  \endcode
370  */
371 class OrPDBSelector : public PDBSelector {
372  const IMP::PointerMember<PDBSelector> a_, b_;
373 
374  public:
375  bool get_is_selected(const std::string &pdb_line) const {
376  return a_->get_is_selected(pdb_line) || b_->get_is_selected(pdb_line);
377  }
380  : PDBSelector("OrPDBSelector%1%"), a_(a), b_(b) {}
381 };
382 
383 //! Select atoms which are selected by either selector but not both
384 /** To use do something like
385  \code
386  read_pdb(name, m, XorPDBSelector(HydrogenPDBSelector(),
387  WaterPDBSelector()));
388  \endcode
389 
390  In Python, the xor operator (^) can be used to the same effect:
391  \code
392  read_pdb(name, m, HydrogenPDBSelector() ^ WaterPDBSelector());
393  \endcode
394  */
395 class XorPDBSelector : public PDBSelector {
396  const IMP::PointerMember<PDBSelector> a_, b_;
397 
398  public:
399  bool get_is_selected(const std::string &pdb_line) const {
400  return a_->get_is_selected(pdb_line) != b_->get_is_selected(pdb_line);
401  }
404  : PDBSelector("XorPDBSelector%1%"), a_(a), b_(b) {}
405 };
406 
407 //! Select atoms which are not selected by a given selector
408 /** To use do something like
409  \code
410  read_pdb(name, m, NotPDBSelector(PPDBSelector()));
411  \endcode
412 
413  In Python, the inversion operator (~) can be used to the same effect:
414  \code
415  read_pdb(name, m, ~PPDBSelector());
416  \endcode
417  */
418 class NotPDBSelector : public PDBSelector {
420 
421  public:
422  bool get_is_selected(const std::string &pdb_line) const {
423  return !a_->get_is_selected(pdb_line);
424  }
426  NotPDBSelector(PDBSelector *a) : PDBSelector("NotPDBSelector%1%"), a_(a) {}
427 };
428 
429 /** @name PDB Reading
430  \anchor pdb_in
431  The read PDB methods produce a hierarchy that looks as follows:
432  - One Atom per ATOM or HETATM record in the PDB.
433  - All Atom particles have a parent which is a Residue.
434  - All Residue particles have a parent which is a Chain.
435 
436  Waters are currently dropped if they are ATOM records. This can be fixed.
437 
438  The read_pdb() functions should successfully parse all valid PDB files. It
439  can produce warnings on files which are not valid. It will attempt to read
440  such files, but all bets are off.
441 
442  In order to track the provenance of IMP-generated models, the provenance
443  of any PDB files read in here - for example, the PDB id, or detail about
444  a comparative model - needs to also be tracked. This is done using the
445  PDB headers:
446  - Structures stored in the PDB database should keep the standard
447  `HEADER` record stating their PDB ID.
448  - Comparative models generated using MODELLER should include the
449  MODELLER-generated `EXPDTA` and `REMARK` records.
450  - Structures that are trivial modifications of an existing PDB structure
451  or comparative model should use the `TITLE` record to describe the
452  nature of the modification (e.g. rotation and translation) and one of
453  the two following custom `EXPDTA` record formats to point to the original
454  structure:
455  - `EXPDTA DERIVED FROM PDB:1XYZ`
456  - `EXPDTA DERIVED FROM COMPARATIVE MODEL, DOI:x.y/z`
457  - Structures generated from multiple sources (e.g. two structures that
458  have been docked and then concatenated into a single PDB file) are not
459  allowed. Store each constituent structure in its own file and annotate
460  each one with a suitable `EXPDTA` record, as above.
461  Note that while provenance of PDB files is not currently enforced, it
462  likely will be in future IMP releases.
463 
464  When reading PDBs, PDBSelector objects can be used to choose to only process
465  certain record types. See the class documentation for more information.
466  When no PDB selector is supplied for reading, the
467  NonWaterPDBSelector is used.
468 
469  Set the IMP::LogLevel to VERBOSE to see details of parse errors.
470 */
471 //!@{
472 
473 inline PDBSelector *get_default_pdb_selector() {
474  return new NonWaterPDBSelector();
475 }
476 
477 //! Read all the molecules in the first model of the PDB file.
478 IMPATOMEXPORT Hierarchy
479  read_pdb(TextInput input, Model *model,
480  PDBSelector *selector = get_default_pdb_selector(),
481  bool select_first_model = true
482 #ifndef IMP_DOXYGEN
483  ,
484  bool no_radii = false
485 #endif
486  );
487 
488 /** Rewrite the coordinates of the passed hierarchy based
489  on the contents of the first model in the PDB file.
490 
491  The hierarchy must have been created by reading from a PDB
492  file and the atom numbers must correspond between the files.
493  These are not really checked.
494 
495  A ValueException is thrown if there are insufficient models
496  in the file.
497 
498  core::RigidMember particles are handled by updating the
499  core::RigidBody algebra::ReferenceFrame3D to align with the
500  loaded particles. Bad things will happen if the loaded coordinates
501  are not a rigid transform of the prior coordinates.
502  */
503 IMPATOMEXPORT void read_pdb(TextInput input, int model, Hierarchy h);
504 
505 /** Read all models from the PDB file.
506  */
507 IMPATOMEXPORT Hierarchies
508  read_multimodel_pdb(TextInput input, Model *model,
509  PDBSelector *selector = get_default_pdb_selector()
510 #ifndef IMP_DOXYGEN
511  ,
512  bool noradii = false
513 #endif
514  );
515 
516 /** @name PDB Writing
517  \anchor pdb_out
518  The methods to write a PDB expects a Hierarchy that looks as follows:
519  - all leaves are Atom particles
520  - all Atom particles have Residue particles as parents
521 
522  All Residue particles that have a Chain particle as an ancestor
523  are considered part of a protein, DNA or RNA, ones without are
524  considered heterogens.
525 
526  The functions produce files that are not valid PDB files,
527  eg only ATOM/HETATM lines are printed for all Atom particles
528  in the hierarchy. Complain if your favorite program can't read them and
529  we might fix it.
530 */
531 //!@{
532 
533 /** Write some atoms to a PDB.
534 */
535 IMPATOMEXPORT void write_pdb(const Selection &mhd, TextOutput out,
536  unsigned int model = 1);
537 
538 /** \brief Write a hierarchy to a PDB as C_alpha atoms.
539 
540  This method is used to write a non-atomic hierarchy into a PDB in a way
541  that can be read by most programs. If the leaves are Residue particles
542  then the index and residue type will be read from them. Otherwise default
543  values will be used so that each leaf ends up in a separate residue.
544 */
545 IMPATOMEXPORT void write_pdb_of_c_alphas(const Selection &mhd,
546  TextOutput out,
547  unsigned int model = 1);
548 
549 /** Write the hierarchies one per frame.
550 */
551 IMPATOMEXPORT void write_multimodel_pdb(const Hierarchies &mhd,
552  TextOutput out);
553 /** @} */
554 
555 #ifndef IMP_DOXYGEN
556 
557 /**
558  This function returns a string in PDB ATOM format
559 */
560 IMPATOMEXPORT std::string get_pdb_string(
561  const algebra::Vector3D &v, int index = -1, AtomType at = AT_CA,
562  ResidueType rt = atom::ALA, char chain = ' ', int res_index = 1,
563  char res_icode = ' ', double occupancy = 1.00, double tempFactor = 0.00,
564  Element e = C);
565 
566 /**
567  This function returns a connectivity string in PDB format
568  \note The CONECT records specify connectivity between atoms for which
569  coordinates are supplied. The connectivity is described using
570  the atom serial number as found in the entry.
571  \note http://www.bmsc.washington.edu/CrystaLinks/man/pdb/guide2.2_frame.html
572 */
573 IMPATOMEXPORT std::string get_pdb_conect_record_string(int, int);
574 #endif
575 
576 /** \class WritePDBOptimizerState
577  This writes a PDB file at the specified interval during optimization.
578  If the file name contains %1% then a new file is written each time
579  with the %1% replaced by the index. Otherwise a new model is written
580  each time to the same file.
581 */
582 class IMPATOMEXPORT WritePDBOptimizerState : public OptimizerState {
583  std::string filename_;
584  ParticleIndexes pis_;
585 
586  public:
588  const ParticleIndexesAdaptor &pis,
589  std::string filename);
590  WritePDBOptimizerState(const atom::Hierarchies mh, std::string filename);
591 
592  protected:
593  virtual void do_update(unsigned int call) IMP_OVERRIDE;
596 };
597 
598 IMPATOM_END_NAMESPACE
599 
600 #endif /* IMPATOM_PDB_H */
Select non water and non hydrogen atoms.
Definition: pdb.h:245
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:422
ChainPDBSelector(const std::string &chains, std::string name="ChainPDBSelector%1%")
The chain id can be any character in chains.
Definition: pdb.h:204
Define the elements used in IMP.
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:56
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:218
Select all backbone (N,CA,C,O) ATOM records.
Definition: pdb.h:306
Select all non-water ATOM and HETATM records.
Definition: pdb.h:213
Select all P (= phosphate) ATOM records.
Definition: pdb.h:324
Select non hydrogen atoms.
Definition: pdb.h:267
const AtomType AT_CA
Select atoms which are selected by both selectors.
Definition: pdb.h:348
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:329
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Simple atom decorator.
Storage of a model, its restraints, constraints and particles.
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:118
Select all N ATOM records.
Definition: pdb.h:164
void write_pdb(const Selection &mhd, TextOutput out, unsigned int model=1)
virtual ModelObjectsTemp do_get_inputs() const
Handling of file input/output.
virtual void do_update(unsigned int)
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:169
Select all atoms in residues of the given types.
Definition: pdb.h:131
void read_pdb(TextInput input, int model, Hierarchy h)
A more IMP-like version of the std::vector.
Definition: Vector.h:39
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:399
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:69
Select all C (not CA or CB) ATOM records.
Definition: pdb.h:150
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
void write_pdb_of_c_alphas(const Selection &mhd, TextOutput out, unsigned int model=1)
Write a hierarchy to a PDB as C_alpha atoms.
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:191
Decorator for helping deal with a hierarchy of molecules.
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:82
Select all CB ATOM records.
Definition: pdb.h:91
Select all ATOM and HETATM records which are not alternatives.
Definition: pdb.h:51
Select all non-alternative ATOM records.
Definition: pdb.h:64
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:155
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:352
Common base class for heavy weight IMP objects.
Definition: Object.h:106
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:271
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:96
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:146
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:140
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:291
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:249
Select all atoms of the given types.
Definition: pdb.h:109
Classes to handle individual model particles. (Note that implementation of inline functions is in int...
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
Definition: object_macros.h:44
Defines a selector that will pick every ATOM and HETATM record.
Definition: pdb.h:178
Various important macros for implementing decorators.
Select atoms which are not selected by a given selector.
Definition: pdb.h:418
Hierarchies read_multimodel_pdb(TextInput input, Model *model, PDBSelector *selector=get_default_pdb_selector())
Object(std::string name)
Construct an object with the given name.
VectorD< 3 > Vector3D
Definition: VectorD.h:395
Shared optimizer state that is invoked upon commitment of new coordinates.
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:182
Select all non-water non-alternative ATOM and HETATM records.
Definition: pdb.h:287
Select atoms which are selected by either or both selectors.
Definition: pdb.h:371
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:311
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:375
Shared optimizer state.
void write_multimodel_pdb(const Hierarchies &mhd, TextOutput out)
bool get_is_selected(const std::string &pdb_line) const
Return true if the line should be processed.
Definition: pdb.h:237
Select all hydrogen ATOM and HETATM records.
Definition: pdb.h:230
Select all CA ATOM records.
Definition: pdb.h:77
Element
The various elements currently supported/known.
Definition: element.h:23
Select which atoms to read from a PDB file.
Definition: pdb.h:40
Select a subset of a hierarchy.
Select atoms which are selected by either selector but not both.
Definition: pdb.h:395
Select all ATOM and HETATM records with the given chain ids.
Definition: pdb.h:189
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.