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Rosetta
2020.50
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Calculates scores of mm torsion paramater sets given an angle. More...
#include <MMTorsionScore.hh>
Public Member Functions | |
~MMTorsionScore () override | |
Automatically generated virtual destructor for class deriving directly from VirtualBase. More... | |
MMTorsionScore () | |
Default ctor. More... | |
MMTorsionScore (MMTorsionLibrary const &mmtl) | |
Alternate ctor that inintalizes class with given MMTorsionLibrary. More... | |
Real | score (mm_torsion_atom_quad dihedral_atom_set, Real angle) const |
Returns energy given an mm_torsion_atom_quad and an angle in radians. More... | |
Real | dscore (mm_torsion_atom_quad dihedral_atom_set, Real angle) const |
Returns derivative of the energy given an mm_torsion_atom_quad and an angle in radians. More... | |
Private Attributes | |
MMTorsionLibrary const & | mm_torsion_library_ |
Local MMTorsionLibrary for looking up torsion parameters. More... | |
Calculates scores of mm torsion paramater sets given an angle.
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overridedefault |
Automatically generated virtual destructor for class deriving directly from VirtualBase.
Auto-generated virtual destructor
core::scoring::mm::MMTorsionScore::MMTorsionScore | ( | ) |
Default ctor.
core::scoring::mm::MMTorsionScore::MMTorsionScore | ( | MMTorsionLibrary const & | mmtl | ) |
Alternate ctor that inintalizes class with given MMTorsionLibrary.
Real core::scoring::mm::MMTorsionScore::dscore | ( | mm_torsion_atom_quad | mm_atomtype_set, |
Real | angle | ||
) | const |
Returns derivative of the energy given an mm_torsion_atom_quad and an angle in radians.
dscore take a set of 4 mm atom types in the form of an mm_torsion_quad and an angle in radians and returns an energy derivative. This is done by first looking up the set(s) of torsional parameters in the library and then calculating the score derivative given an angle in radians.
References core::scoring::mm::MMTorsionLibrary::lookup(), mm_torsion_library_, and core::scoring::pair.
Real core::scoring::mm::MMTorsionScore::score | ( | mm_torsion_atom_quad | mm_atomtype_set, |
Real | angle | ||
) | const |
Returns energy given an mm_torsion_atom_quad and an angle in radians.
Score take a set of 4 mm atom types in the form of an mm_torsion_quad and an angle in radians and returns an energy. This is done by first looking up the set(s) of torsional parameters in the library and then calculating the score given an angle in radians.
References core::scoring::mm::MMTorsionLibrary::lookup(), mm_torsion_library_, and core::scoring::pair.
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private |
Local MMTorsionLibrary for looking up torsion parameters.