util.hh File Reference

Util functions for Input and Output of NMR data. More...

#include <core/io/nmr/AtomSelection.fwd.hh>
#include <core/types.hh>
#include <basic/Tracer.fwd.hh>
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.fwd.hh>
#include <string>
#include <iosfwd>
#include <map>

Namespaces
	core
	A class for reading in the atom type properties.
	core::io
	core::io::nmr

Functions
void	core::io::nmr::read_atom_selection_from_string (std::string const &str, AtomSelection &atom)
	reads residue number, atom name and chain ID for one spin stores it in an AtomSelection object More...
Size	core::io::nmr::read_selection_group_from_string (std::string const &str, utility::vector1< AtomSelection > &group, Size offset)
	read residue number, atom name and chain ID for multiple spins within a selection and store them in a vector of AtomSelection objects More...
void	core::io::nmr::read_pcs_datafile (std::string const &filename, utility::vector1< utility::vector1< AtomSelection > > &spins, utility::vector1< Real > &values, utility::vector1< Real > &errors)
	reads complete pcs data file More...
void	core::io::nmr::read_rdc_datafile (std::string const &filename, utility::vector1< utility::vector1< AtomSelection > > &spinsA, utility::vector1< utility::vector1< AtomSelection > > &spinsB, utility::vector1< Real > &values, utility::vector1< Real > &errors)
	reads complete rdc data file More...
void	core::io::nmr::read_pre_datafile (std::string const &filename, utility::vector1< utility::vector1< AtomSelection > > &spins, utility::vector1< Real > &values, utility::vector1< Real > &errors)
	reads complete pre data file More...
void	core::io::nmr::read_key_value_pair_from_line (std::string const &line, std::string const &key, std::map< std::string, std::string > &key_value_map, Size line_number)
	utility function to read in key-value pairs from the NMR data main input file More...
std::string	core::io::nmr::strip_brackets (std::string const &str)
	strip brackets from string of dataset list More...
utility::vector1< std::string >	core::io::nmr::read_pcs_dataset_params_list (std::string const &str)
	convert PCS dataset string and get vector of items [ file, lanthanide, weight, single value weighting, averaging type, computation type, xM, yM, zM, Xax, Xrh, alpha, beta, gamma ] More...
utility::vector1< std::string >	core::io::nmr::read_rdc_dataset_params_list (std::string const &str)
	convert RDC dataset string and get vector of items [ file, weight, single value weighting ] More...
utility::vector1< std::string >	core::io::nmr::read_pre_dataset_params_list (std::string const &str)
	convert PRE dataset string and get vector of items [ file, weight, single value weighting, rate type, B0 ] More...
utility::vector1< Real >	core::io::nmr::read_rdc_tensor_values_from_string (std::string const &str)
	convert RDC tensor values from string More...
utility::vector1< std::string >	core::io::nmr::read_gridsearch_values_from_string (std::string const &str)
	read gridsearch values from string [ atom1, atom2, distance center-atom1, stepsize, inner radius, outer radius ] More...

Detailed Description

Util functions for Input and Output of NMR data.

last Modified: 06/08/16

Author

Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)