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 |
| blah More... | |
| Energy | score (Size atom1, Size atom2, Size path_distance, Real distance) const |
| blah More... | |
| Energy | deriv_score (Size atom1, Size atom2, Size path_distance, Real distance) const |
| blah More... | |
| Real | min_dist (Size atom1, Size atom2, Size path_distance) const |
| blah More... | |
Private Attributes | |
| MMLJLibrary const & | mm_lj_library_ |
| Local MMLJLibrary for looking up lj parameters. More... | |
Detailed Description
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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Constructor & Destructor Documentation
◆ MMLJScore() [1/2]
| core::scoring::mm::MMLJScore::MMLJScore | ( | ) |
Default ctor.
◆ MMLJScore() [2/2]
| core::scoring::mm::MMLJScore::MMLJScore | ( | MMLJLibrary const & | mmljl | ) |
Alternate ctor that inintalizes class with given MMLJLibrary.
◆ ~MMLJScore()
|
overridedefault |
Member Function Documentation
◆ deriv_score()
| Energy core::scoring::mm::MMLJScore::deriv_score | ( | Size | atom1, |
| Size | atom2, | ||
| Size | path_distance, | ||
| Real | distance_sq | ||
| ) | const |
blah
blah
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().
◆ min_dist()
blah
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().
◆ mm_lj_library()
|
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().
◆ score()
| Energy core::scoring::mm::MMLJScore::score | ( | Size | atom1, |
| Size | atom2, | ||
| Size | path_distance, | ||
| Real | distance_sq | ||
| ) | const |
blah
blah
References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.
Referenced by core::scoring::mm::MMLJEnergyTable::score().
Member Data Documentation
◆ mm_lj_library_
|
private |
Local MMLJLibrary for looking up lj parameters.
Referenced by deriv_score(), min_dist(), mm_lj_library(), and score().
The documentation for this class was generated from the following files:
- src/core/scoring/mm/MMLJScore.hh
- src/core/scoring/mm/MMLJScore.cc
