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IMP Reference Guide  2.20.0
The Integrative Modeling Platform
helpers.h
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1 /**
2  * \file IMP/kinematics/helpers.h
3  * \brief
4  *
5  * \authors Dina Schneidman
6  * Copyright 2007-2022 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPKINEMATICS_HELPERS_H
11 #define IMPKINEMATICS_HELPERS_H
12 
13 #include <IMP/kinematics/kinematics_config.h>
14 
15 #include <IMP/atom/Atom.h>
16 #include <IMP/atom/Residue.h>
17 
18 #include <boost/algorithm/string.hpp>
19 
20 IMPKINEMATICS_BEGIN_NAMESPACE
21 
22 IMPKINEMATICSEXPORT
23 IMP::atom::Atom find_atom(const IMP::ParticlesTemp& atoms, int input_index);
24 
25 IMPKINEMATICSEXPORT
26 IMP::atom::Residue find_residue(const IMP::ParticlesTemp& residues,
27  int res_index, std::string chain);
28 
29 IMPKINEMATICSEXPORT
30 IMP::atom::Atom get_ca_atom(const IMP::ParticlesTemp& atoms,
31  int residue_index, std::string chain_id);
32 
33 IMPKINEMATICSEXPORT
34 void read_connect_chains_file(const std::string& file_name,
35  const IMP::ParticlesTemp& atoms,
36  std::vector<IMP::atom::Atoms>& connect_atoms);
37 
38 IMPKINEMATICSEXPORT
39 void read_angle_file(const std::string& file_name,
40  const IMP::ParticlesTemp& residues,
41  const IMP::ParticlesTemp& atoms,
42  IMP::atom::Residues& flexible_residues,
43  std::vector<IMP::atom::Atoms>& dihedral_angles,
44  std::vector<double>& range);
45 
46 IMPKINEMATICSEXPORT
48 
49 IMPKINEMATICSEXPORT
50 void add_missing_bonds(IMP::ParticlesTemp& atoms, IMP::ParticlesTemp& bonds);
51 
52 IMPKINEMATICS_END_NAMESPACE
53 
54 #endif /* IMPKINEMATICS_HELPERS_H */
Simple atom decorator.
A decorator for wrapping a particle representing a molecular bond.
A decorator for a particle representing an atom.
Definition: atom/Atom.h:238
Bond create_bond(Bonded a, Bonded b, Int t)
Connect the two wrapped particles by a bond.
A decorator for Residues.
A decorator for a residue.
Definition: Residue.h:137