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::Vector3D &	get_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: