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IMP Reference Guide  2.20.0
The Integrative Modeling Platform
dihedrals.h
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1 /**
2  * \file IMP/atom/dihedrals.h
3  * \brief Helpers to extract dihedral information.
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_DIHEDRALS_H
10 #define IMPATOM_DIHEDRALS_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include "Atom.h"
14 #include "Residue.h"
15 
16 IMPATOM_BEGIN_NAMESPACE
17 
18 //IMP_BUILTIN_VALUES(AtomTypes, AtomTypesList);
19 
20 //! Return the atoms comprising the phi dihedral.
21 /** If all atoms cannot be found, an empty list is returned.
22  \see Residue */
23 IMPATOMEXPORT Atoms get_phi_dihedral_atoms(Residue rd);
24 
25 //! Return the atoms comprising the psi dihedral.
26 /** If all atoms cannot be found, an empty list is returned.
27  \see Residue */
28 IMPATOMEXPORT Atoms get_psi_dihedral_atoms(Residue rd);
29 
30 //! Return the atoms comprising the omega dihedral.
31 /** If all atoms cannot be found, an empty list is returned.
32  \see Residue */
33 IMPATOMEXPORT Atoms get_omega_dihedral_atoms(Residue rd);
34 
35 //! Return a list of lists of atom types comprising the chi dihedrals
36 //! for residue type rd.
37 /** An empty list in a list is returned for residues with no chi dihedrals
38  \see Residue */
39 IMPATOMEXPORT Vector<AtomTypes> get_chi_dihedral_atom_types(ResidueType rt);
40 
41 //! Return a list of lists of atoms comprising the chi dihedrals
42 //! for residue rd.
43 /** An empty list in a list is returned for residues with no chi dihedrals
44  \see Residue */
45 IMPATOMEXPORT Vector<Atoms> get_chi_dihedral_atoms(Residue rd);
46 
47 //! Return a list of lists of ParticleIndexQuads comprising the chi dihedrals
48 //! for residue rd.
49 //! This datatype is exportable to Python.
51 
52 IMPATOM_END_NAMESPACE
53 
54 #endif /* IMPATOM_DIHEDRALS_H */
Vector< AtomTypes > get_chi_dihedral_atom_types(ResidueType rt)
Atoms get_phi_dihedral_atoms(Residue rd)
Return the atoms comprising the phi dihedral.
Simple atom decorator.
Atoms get_omega_dihedral_atoms(Residue rd)
Return the atoms comprising the omega dihedral.
ParticleIndexQuads get_chi_dihedral_particle_indexes(Residue rd)
IMP::Vector< ParticleIndexQuad > ParticleIndexQuads
Definition: base_types.h:187
Atoms get_psi_dihedral_atoms(Residue rd)
Return the atoms comprising the psi dihedral.
A decorator for Residues.
Vector< Atoms > get_chi_dihedral_atoms(Residue rd)