IMP::rotamer::RotamerLibrary Class Reference
A class storing a whole rotamer library read from a file.
#include <IMP/rotamer/RotamerLibrary.h>
Inheritance diagram for IMP::rotamer::RotamerLibrary: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... | |
| void | read_library_file (const std::string &lib_file_name) |
| load the library from file More... | |
| Public Member Functions inherited from IMP::base::Object | |
| virtual void | clear_caches () |
| virtual IMP::base::VersionInfo | get_version_info () const =0 |
| Get information about the module and version of the object. | |
| 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::base::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| Related Functions inherited from IMP::base::Object | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
Detailed Description
Definition at line 96 of file RotamerLibrary.h.
Constructor & Destructor Documentation
| IMP::rotamer::RotamerLibrary::RotamerLibrary | ( | unsigned | angle_step = 10 | ) |
- Parameters
-
[in] angle_step bucket size in degrees
Member Function Documentation
| RotamerAngleTuples IMP::rotamer::RotamerLibrary::get_rotamers | ( | IMP::atom::ResidueType | residue, |
| float | phi, | ||
| float | psi, | ||
| float | probability_thr | ||
| ) | const |
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
- Parameters
-
[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 |
This function returns a range of iterators to the queried contents. The range can be used in the following way:
RotamerLibrary rl;
// ....
RotamerLibrary::RotamerRange r = rl.get_rotamers_fast(...);
for ( RotamerLibrary::RotamerIterator p = r.begin(); p != r.end(); ++p )
{
const RotamerAngleTuple &ra = *p;
// process ra ...
}
- Parameters
-
[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.
| void IMP::rotamer::RotamerLibrary::read_library_file | ( | const std::string & | lib_file_name | ) |
- Parameters
-
[in] lib_file_name file name
The documentation for this class was generated from the following file: