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::base::Vector < ResidueRotamer >	ResidueRotamers
typedef IMP::base::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 installed data. More...
std::string	get_example_path (std::string file_name)
	Return the path to installed example data for this module. More...

Typedef Documentation

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

Pass or store a set of ResidueRotamer .

Definition at line 92 of file RotamerCalculator.h.

typedef IMP::base::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 installed data.

Each module has its own data directory, so be sure to use the version of this function in the correct module. To read the data file "data_library" that was placed in the data directory of module "mymodule", do something like

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

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

std::string IMP::rotamer::get_example_path

(

std::string

file_name

)

Return the path to installed example data for this module.

Each module has its own example directory, so be sure to use the version of this function in the correct module. For example to read the file example_protein.pdb located in the examples directory of the IMP::atom module, do

 IMP::atom::read_pdb(IMP::atom::get_example_path("example_protein.pdb",
model));

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