IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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A class storing a whole rotamer library read from a file. More...
#include <IMP/rotamer/RotamerLibrary.h>
A class storing a whole rotamer library read from a file.
Definition at line 69 of file RotamerLibrary.h.
Public Types | |
typedef RotamerAngleTuples::const_iterator | RotamerIterator |
typedef boost::iterator_range < RotamerIterator > | RotamerRange |
Public Member Functions | |
RotamerLibrary (unsigned angle_step=10) | |
constructor. Build an empty library object More... | |
RotamerAngleTuples | get_rotamers (IMP::atom::ResidueType residue, float phi, float psi, float probability_thr) const |
query the rotamer library for the rotamer data More... | |
RotamerRange | get_rotamers_fast (IMP::atom::ResidueType residue, float phi, float psi, float probability_thr) const |
query the rotamer library for the rotamer data 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 | read_library_file (const std::string &lib_file_name) |
load the library from file 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::RotamerLibrary::RotamerLibrary | ( | unsigned | angle_step = 10 | ) |
constructor. Build an empty library object
[in] | angle_step | bucket size in degrees |
RotamerAngleTuples IMP::rotamer::RotamerLibrary::get_rotamers | ( | IMP::atom::ResidueType | residue, |
float | phi, | ||
float | psi, | ||
float | probability_thr | ||
) | const |
query the rotamer library for the rotamer data
This function returns a vector with the queried contents (and is therefore slower than get_rotamers_fast). It is however more useful in Python code
[in] | residue | the residue to query about |
[in] | phi | first backbone angle |
[in] | psi | second backbone angle |
[in] | probability_thr | threshold on the sum of probabilities. |
RotamerRange IMP::rotamer::RotamerLibrary::get_rotamers_fast | ( | IMP::atom::ResidueType | residue, |
float | phi, | ||
float | psi, | ||
float | probability_thr | ||
) | const |
query the rotamer library for the rotamer data
This function returns a range of iterators to the queried contents. The range can be used in the following way:
[in] | residue | the residue to query about |
[in] | phi | first backbone angle |
[in] | psi | second backbone angle |
[in] | probability_thr | threshold on the sum of probabilities. |
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virtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 117 of file RotamerLibrary.h.
void IMP::rotamer::RotamerLibrary::read_library_file | ( | const std::string & | lib_file_name | ) |
load the library from file
[in] | lib_file_name | file name |