IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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A class performing the rotations of atoms in the residues. More...
#include <IMP/rotamer/RotamerCalculator.h>
A class performing the rotations of atoms in the residues.
Definition at line 95 of file RotamerCalculator.h.
Public Member Functions | |
RotamerCalculator (const RotamerLibrary *rl) | |
constructor More... | |
ResidueRotamer | get_rotamer (const IMP::atom::Residue &rd, double thr) const |
get the coordinates of the residue atoms More... | |
virtual std::string | get_type_name () const |
virtual ::IMP::VersionInfo | get_version_info () const |
Get information about the module and version of the object. More... | |
void | transform (const IMP::atom::Hierarchy &protein, const IMP::PairScore *score, double thr, double K, int num_iter) const |
set coordinates of side chains of the given protein More... | |
Public Member Functions inherited from IMP::Object | |
virtual void | clear_caches () |
CheckLevel | get_check_level () const |
LogLevel | get_log_level () const |
void | set_check_level (CheckLevel l) |
void | set_log_level (LogLevel l) |
Set the logging level used in this object. More... | |
void | set_was_used (bool tf) const |
void | show (std::ostream &out=std::cout) const |
const std::string & | get_name () const |
void | set_name (std::string name) |
Additional Inherited Members | |
Protected Member Functions inherited from IMP::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
virtual void | do_destroy () |
IMP::rotamer::RotamerCalculator::RotamerCalculator | ( | const RotamerLibrary * | rl | ) |
constructor
[in] | rl | an instance of RotamerLibrary |
ResidueRotamer IMP::rotamer::RotamerCalculator::get_rotamer | ( | const IMP::atom::Residue & | rd, |
double | thr | ||
) | const |
get the coordinates of the residue atoms
this function performs the rotations of the atoms in the given residue with the cumulative probability thr
[in] | rd | the residue to be rotated |
[in] | thr | probability threshold |
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virtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 110 of file RotamerCalculator.h.
void IMP::rotamer::RotamerCalculator::transform | ( | const IMP::atom::Hierarchy & | protein, |
const IMP::PairScore * | score, | ||
double | thr, | ||
double | K, | ||
int | num_iter | ||
) | const |
set coordinates of side chains of the given protein
[in] | protein | the protein to set coordinates based on most likely rotamers |
[in] | score | scoring function to use |
[in] | thr | query threshold |
[in] | K | parameter in equation (42) |
[in] | num_iter | maximum number of iterations (suggested: 6) |