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Rosetta
2020.50
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Calculates scores of mm lj paramater sets given two mm atom types, the path distance of the 2 atoms and actual distance between the two atoms. More...
#include <MMLJScore.hh>
Public Member Functions | |
MMLJScore () | |
Default ctor. More... | |
MMLJScore (MMLJLibrary const &mmljl) | |
Alternate ctor that inintalizes class with given MMLJLibrary. More... | |
~MMLJScore () override | |
MMLJLibrary const & | mm_lj_library () const |
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Energy | score (Size atom1, Size atom2, Size path_distance, Real distance) const |
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Energy | deriv_score (Size atom1, Size atom2, Size path_distance, Real distance) const |
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Real | min_dist (Size atom1, Size atom2, Size path_distance) const |
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Private Attributes | |
MMLJLibrary const & | mm_lj_library_ |
Local MMLJLibrary for looking up lj parameters. More... | |
Calculates scores of mm lj paramater sets given two mm atom types, the path distance of the 2 atoms and actual distance between the two atoms.
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core::scoring::mm::MMLJScore::MMLJScore | ( | ) |
Default ctor.
core::scoring::mm::MMLJScore::MMLJScore | ( | MMLJLibrary const & | mmljl | ) |
Alternate ctor that inintalizes class with given MMLJLibrary.
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overridedefault |
Energy core::scoring::mm::MMLJScore::deriv_score | ( | Size | atom1, |
Size | atom2, | ||
Size | path_distance, | ||
Real | distance_sq | ||
) | const |
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References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.
Referenced by core::scoring::mm::MMLJEnergyTable::deriv_score(), and core::scoring::mm::MMLJEnergyTable::score().
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Notably, this returns the minimum distance, NOT the minimum dist sq
References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.
Referenced by core::scoring::mm::MMLJEnergyTable::deriv_score(), and core::scoring::mm::MMLJEnergyTable::score().
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inline |
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References mm_lj_library_.
Referenced by core::scoring::methods::MMLJEnergyInter::setup_for_minimizing(), and core::scoring::methods::MMLJEnergyIntra::setup_for_minimizing_for_residue().
Energy core::scoring::mm::MMLJScore::score | ( | Size | atom1, |
Size | atom2, | ||
Size | path_distance, | ||
Real | distance_sq | ||
) | const |
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References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.
Referenced by core::scoring::mm::MMLJEnergyTable::score().
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private |
Local MMLJLibrary for looking up lj parameters.
Referenced by deriv_score(), min_dist(), mm_lj_library(), and score().