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util.hh File Reference

utility functions for core/scoring/nmr classes More...

#include <core/io/nmr/AtomSelection.fwd.hh>
#include <core/scoring/nmr/types.hh>
#include <core/id/AtomID.hh>
#include <core/id/NamedAtomID.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <utility/vector1.hh>
#include <string>

Namespaces

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

Functions

NMR_VALUE_AVERAGING_TYPE core::scoring::nmr::convert_string_to_averaging_type (std::string const &averaging_type)
 the type how equivalent, ambiguous spins are averaged More...
 
SINGLE_NMR_VALUE_WEIGHTING core::scoring::nmr::convert_string_to_weighting_scheme (std::string const &weighting_scheme)
 
RDC_TYPE core::scoring::nmr::rdc_type_from_atom_names (std::pair< core::io::nmr::AtomSelection, core::io::nmr::AtomSelection > const &spinsAB)
 determine the RDC type from the spins atom names More...
 
RDC_NORM_TYPE core::scoring::nmr::convert_string_to_normalization_type (std::string const &computation_type)
 
PRE_SPIN_TYPE core::scoring::nmr::pre_spin_type_from_atom_name (core::io::nmr::AtomSelection const &atom)
 
PRE_RATE_TYPE core::scoring::nmr::convert_string_to_rate_type (std::string const &rate_type)
 
std::string core::scoring::nmr::convert_rdc_type_to_string (RDC_TYPE const &type)
 
std::string core::scoring::nmr::convert_pre_spin_type_to_string (PRE_SPIN_TYPE const &type)
 
utility::vector1< id::AtomID > core::scoring::nmr::lookup_pseudoprotons (Size const rsd, std::string const &atomname, pose::Pose const &pose)
 : function that handles conversion from pseudoatom identifier for degenerate protons to fullatom name More...
 
Matrix core::scoring::nmr::rotation_matrix_from_euler_angles (Vector const &angles, EULER_CONVENTION convention)
 : creates a rotation matrix given three Euler angles and a convention as determined at runtime More...
 
Vector core::scoring::nmr::euler_angles_from_rotation_matrix (Matrix const &rotM, EULER_CONVENTION convention)
 : determines the three Euler angles given a rotation matrix and the respective Euler convention as determined at runtime More...
 
void core::scoring::nmr::order_tensor_parameters (utility::vector1< Real > &params, EULER_CONVENTION convention)
 orders the three eigenvalues of NMRTensor and brings NMRTensor in unique tensor representation More...
 
Matrix core::scoring::nmr::apply_tensor_transformation (pose::Pose &pose, Matrix const &Min, Size resid_from, Size resid_to)
 Utility function that transforms an NMR tensor from the frame of residue_from into the coordinate frame of the symmetric residue_to given a symmetric pose. Returns the original matrix if the pose is not symmetric or if residue_from and residue_to belong to the same subunit residue_to. More...
 
Vector core::scoring::nmr::apply_vector_transformation (pose::Pose &pose, Vector const &Vin, Size resid_from, Size resid_to)
 Utility function that transforms a vector of metal (or spinlabel) coordinates from the frame of residue_from into the coordinate frame of the symmetric residue_to given a symmetric pose. Returns the original vector if the pose is not symmetric or if residue_from and residue_to belong to the same subunit residue_to. More...
 
Vector core::scoring::nmr::apply_vector_rotation (pose::Pose &pose, Vector const &Vin, Size resid_from, Size resid_to)
 Utility function that rotates a vector from the frame of residue_from into the coordinate frame of the symmetric residue_to given a symmetric pose. Returns the original vector if the pose is not symmetric or if residue_from and residue_to belong to the same subunit residue_to. More...
 
HT core::scoring::nmr::define_local_frame (Vector const &CA, Vector const &CB, Vector const &C)
 Create a local coordinate frame from backbone coordinates. The local frame is defined by a homogeneous transform object which can be created from three axes and one point. The center is located at CA. The z'-axis is along CA - CB. The x'-axis is within the CA-CB - CA-C plane and the y'-axis is perpendicular to the CB - CA - C plane. More...
 
Real core::scoring::nmr::pcs_func (Vec5 const &par, Matrix const &rotM, Vector const &spin_coord, Real const &scal)
 Auxiliary PCS function par: Tensor values [xM, yM, zM, Xax, Xrh] rotM: Rotation matrix to transform spin coordinates in tensor frame spin_coord: Spin xyz coordinates scal: optional scaling factor. More...
 

Detailed Description

utility functions for core/scoring/nmr classes

last Modified: 05/26/16

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