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Rosetta Core
2014.35
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Rosetta Core
2014.35
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Calculates scores of mm bond angle paramater sets given an angle. More...
#include <MMBondAngleScore.hh>
Public Member Functions | |
| virtual | ~MMBondAngleScore () |
| Automatically generated virtual destructor for class deriving directly from ReferenceCount. More... | |
| MMBondAngleScore () | |
| Default ctor. More... | |
| MMBondAngleScore (MMBondAngleLibrary const &mmtl) | |
| Alternate ctor that inintalizes class with given MMBondAngleLibrary. More... | |
| Real | score (Real Ktheta, Real theta0, Real angle) const |
| Returns energy given an mm_bondangle_atom_tri and an angle in radians. More... | |
| Real | score (mm_bondangle_atom_tri bondangle_atom_set, Real angle) const |
| Returns energy given an mm_bondangle_atom_tri and an angle in radians. More... | |
| Real | dscore (Real Ktheta, Real theta0, Real angle) const |
| Returns a derivative given an mm_bondangle_atom_trie and an angle in radians. More... | |
| Real | dscore (mm_bondangle_atom_tri mm_atomtype_set, Real angle) const |
| Returns a derivative given an mm_bondangle_atom_trie and an angle in radians. More... | |
Private Attributes | |
| MMBondAngleLibrary const & | mm_bondangle_library_ |
| Local MMBondAngleLibrary for looking up bond angle parameters. More... | |
Calculates scores of mm bond angle paramater sets given an angle.
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virtual |
Automatically generated virtual destructor for class deriving directly from ReferenceCount.
Auto-generated virtual destructor
| core::scoring::mm::MMBondAngleScore::MMBondAngleScore | ( | ) |
Default ctor.
References scoring.
| core::scoring::mm::MMBondAngleScore::MMBondAngleScore | ( | MMBondAngleLibrary const & | mmtl | ) |
Alternate ctor that inintalizes class with given MMBondAngleLibrary.
Returns a derivative given an mm_bondangle_atom_trie and an angle in radians.
dscore takes Ktheta, theta0, and an angle in radians and returns an energy derivative.
Referenced by dscore(), and core::scoring::methods::MMBondAngleEnergy::eval_atom_derivative().
| Real core::scoring::mm::MMBondAngleScore::dscore | ( | mm_bondangle_atom_tri | mm_atomtype_set, |
| Real | angle | ||
| ) | const |
Returns a derivative given an mm_bondangle_atom_trie and an angle in radians.
dScore take a set of 3 mm atom types in the form of an mm_bondangle_tri and an angle in radians and returns an energy derivative. This is done by first looking up the set(s) of bond angle parameters in the library and then calculating the dscore_dang.
References dscore(), utility::keys::Key3Tuple< class, class, class >::key1(), utility::keys::Key3Tuple< class, class, class >::key2(), utility::keys::Key3Tuple< class, class, class >::key3(), core::scoring::mm::MMBondAngleLibrary::lookup(), mm_bondangle_library_, and core::scoring::pair.
Returns energy given an mm_bondangle_atom_tri and an angle in radians.
score takes Ktheta, theta0, and an angle in radians and returns an energy.
Referenced by core::scoring::methods::MMBondAngleEnergy::eval_intrares_energy(), core::scoring::methods::MMBondAngleEnergy::residue_pair_energy(), and score().
| Real core::scoring::mm::MMBondAngleScore::score | ( | mm_bondangle_atom_tri | mm_atomtype_set, |
| Real | angle | ||
| ) | const |
Returns energy given an mm_bondangle_atom_tri and an angle in radians.
Score take a set of 3 mm atom types in the form of an mm_bondangle_tri and an angle in radians and returns an energy. This is done by first looking up the set(s) of bond angle parameters in the library and then calculating the score given an angle in radians.
References utility::keys::Key3Tuple< class, class, class >::key1(), utility::keys::Key3Tuple< class, class, class >::key2(), utility::keys::Key3Tuple< class, class, class >::key3(), core::scoring::mm::MMBondAngleLibrary::lookup(), mm_bondangle_library_, core::scoring::pair, and score().
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private |
Local MMBondAngleLibrary for looking up bond angle parameters.
1.8.7