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BALL
1.4.79
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#include <BALL/STRUCTURE/residueRotamerSet.h>
Classes | |
| struct | RotamerProbabilityGreaterThan_ |
Public Types | |
Type definitions | |
| typedef std::vector< Rotamer >::const_iterator | ConstIterator |
| typedef std::vector< Rotamer >::const_iterator | const_iterator |
| typedef std::vector< Rotamer >::iterator | Iterator |
| typedef std::vector< Rotamer >::iterator | iterator |
Public Member Functions | |
Constructors and Destructors | |
| ResidueRotamerSet () | |
| ResidueRotamerSet (const ResidueRotamerSet &rotamer_set) | |
| ResidueRotamerSet (const Residue &residue, Size number_of_torsions) | |
| virtual | ~ResidueRotamerSet () |
External Iteration | |
| Iterator | begin () |
| Iterator | end () |
| ConstIterator | begin () const |
| ConstIterator | end () const |
Assignment | |
| const ResidueRotamerSet & | operator= (const ResidueRotamerSet &residue_rotamer_set) |
| The assignment operator. More... | |
Accessors | |
| const String & | getName () const |
| Get the name of the ResidueRotamerSet. More... | |
| bool | isValid () const |
| Find out if the class instance is valid. More... | |
| Size | getNumberOfRotamers () const |
| Return the number of rotamers from this residue rotamer set. More... | |
| Size | getNumberOfTorsions () const |
| void | setNumberOfTorsions (Size number_of_torsions) throw (Exception::IndexOverflow) |
| const Rotamer & | operator[] (Position index) const throw (Exception::IndexOverflow) |
| Random access operator for single rotamers. More... | |
| bool | hasTorsionPhi () const |
| Angle | getTorsionPhi () const |
| void | setTorsionPhi (const Angle &phi) |
| bool | hasTorsionPsi () const |
| Angle | getTorsionPsi () const |
| void | setTorsionPsi (const Angle &psi) |
Rotamer Assignment | |
| bool | setTemplateResidue (const Residue &residue, Size number_of_torsions) |
| Set the template residue, name, base coordinates ... More... | |
| bool | setRotamer (Residue &residue, const Rotamer &rotamer) |
| Rotamer | getRotamer (const Residue &residue) const |
| const Rotamer & | getRotamer (Position index) const |
| void | setName (const String &name) |
| Assign a new name. More... | |
| void | addRotamer (const Rotamer &rotamer) |
| Add a rotamer to the current set. More... | |
| void | deleteRotamer (Iterator loc) |
| Delete the Rotamer at the given iterator location. More... | |
| void | deleteRotamers (Iterator begin, Iterator end) |
| Delete the range of rotamers. More... | |
| void | sort () |
| Sort the rotamers descendingly according to their probability. More... | |
Protected Member Functions | |
| void | addMovable_ (std::vector< String > &movable, const Atom &a, const HashSet< String > &assigned_atoms) |
| void | setTorsionAngle_ (Residue &residue, const std::vector< String > &movable, float torsion) |
| Set the torsion angles. More... | |
Protected Attributes | |
| bool | valid_ |
| Indicates whether the instance is valid. More... | |
| String | name_ |
| Name of the residue (variant name) More... | |
| std::vector< Rotamer > | rotamers_ |
| Array containing all rotamers. More... | |
| std::vector< String > | movable_atoms_chi1_ |
| Names of the movable atoms (names) for each of the torsions. More... | |
| std::vector< String > | movable_atoms_chi2_ |
| std::vector< String > | movable_atoms_chi3_ |
| std::vector< String > | movable_atoms_chi4_ |
| Size | |