IMP::rotamer Namespace Reference

Sampling of sidechain rotamers. More...

Detailed Description

Sampling of sidechain rotamers.

Info

Author(s): Elina Tjioe

Maintainer: etjioe

License: LGPL This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

Publications:

• See main IMP papers list.

Classes
class	ResidueRotamer
	A class storing the rotated coordinates of the atoms in the residue. More...
class	RotamerAngleTuple
	A simple class storing chi angles and their probability. More...
class	RotamerCalculator
	A class performing the rotations of atoms in the residues. More...
class	RotamerLibrary
	A class storing a whole rotamer library read from a file. More...

Typedefs
typedef IMP::Vector < ResidueRotamer >	ResidueRotamers
typedef IMP::Vector < RotamerAngleTuple >	RotamerAngleTuples

Standard module functions
All IMP modules have a set of standard functions to help get information about the module and about files associated with the module.
std::string	get_module_version ()
std::string	get_module_name ()
std::string	get_data_path (std::string file_name)
	Return the full path to one of this module's data files. More...
std::string	get_example_path (std::string file_name)
	Return the full path to one of this module's example files. More...

Typedef Documentation

typedef IMP::Vector< ResidueRotamer > IMP::rotamer::ResidueRotamers

Pass or store a set of ResidueRotamer .

Definition at line 92 of file RotamerCalculator.h.

typedef IMP::Vector< RotamerAngleTuple > IMP::rotamer::RotamerAngleTuples

Pass or store a set of RotamerAngleTuple .

Definition at line 66 of file RotamerLibrary.h.

Function Documentation

std::string IMP::rotamer::get_data_path

(

std::string

file_name

)

Return the full path to one of this module's data files.

To read the data file "data_library" that was placed in the data directory of this module, do something like

std::ifstream in(IMP::rotamer::get_data_path("data_library"));

This will ensure that the code works both when IMP is installed or if used via the setup_environment.sh script.

Note

Each module has its own data directory, so be sure to use this function from the correct module.

std::string IMP::rotamer::get_example_path

(

std::string

file_name

)

Return the full path to one of this module's example files.

To read the example file "example_protein.pdb" that was placed in the examples directory of this module, do something like

std::ifstream in(IMP::rotamer::get_example_path("example_protein.pdb"));

This will ensure that the code works both when IMP is installed or if used via the setup_environment.sh script.

Note

Each module has its own example directory, so be sure to use this function from the correct module.