IMP Reference Guide  develop.182d9373c4,2021/04/12 The Integrative Modeling Platform
IMP::rotamer::ResidueRotamer Class Reference

A class storing the rotated coordinates of the atoms in the residue. More...

#include <IMP/rotamer/RotamerCalculator.h>

## Detailed Description

A class storing the rotated coordinates of the atoms in the residue.

Definition at line 23 of file RotamerCalculator.h.

## Public Member Functions

ResidueRotamer (const IMP::atom::ResidueType &rt=IMP::atom::UNK)

bool get_atom_exists (const IMP::atom::AtomType &at) const
check if a given atom is present in the data structure More...

const IMP::algebra::Vector3Dget_coordinates (unsigned index, const IMP::atom::AtomType &at) const
get coordinates of the specified atom More...

unsigned get_number_of_cases (const IMP::atom::AtomType &at) const
get number of coordinate sets for a given atom More...

double get_probability (unsigned index) const
get probability associated with the given rotamer More...

unsigned get_size () const
get number of rotamers More...

void show (std::ostream &out=std::cout) const

## Member Function Documentation

 bool IMP::rotamer::ResidueRotamer::get_atom_exists ( const IMP::atom::AtomType & at ) const

check if a given atom is present in the data structure

Parameters
 [in] at the requested atom
 const IMP::algebra::Vector3D& IMP::rotamer::ResidueRotamer::get_coordinates ( unsigned index, const IMP::atom::AtomType & at ) const

get coordinates of the specified atom

Parameters
 [in] index the version of the coordinates (index 0 gives the original coordinates, index 1 the most probable coordinates, index 2 the second most probable coordinates, etc) [in] at the requested atom
 unsigned IMP::rotamer::ResidueRotamer::get_number_of_cases ( const IMP::atom::AtomType & at ) const

get number of coordinate sets for a given atom

Parameters
 [in] at the requested atom
 double IMP::rotamer::ResidueRotamer::get_probability ( unsigned index ) const

get probability associated with the given rotamer

Parameters
 [in] index the version of the coordinates (index 1 gives the coordinates of the first rotamer, etc)
 unsigned IMP::rotamer::ResidueRotamer::get_size ( ) const

get number of rotamers

Definition at line 48 of file RotamerCalculator.h.

The documentation for this class was generated from the following file: