![]() |
Rosetta
2020.50
|
blah More...
#include <MMLJEnergyTable.hh>
Public Types | |
typedef utility::vector1< Real > | EnergyVector |
typedefs More... | |
typedef utility::vector1 < utility::vector1 < EnergyVector * > > | MMLJScoreTable |
Public Member Functions | |
~MMLJEnergyTable () override | |
Automatically generated virtual destructor for class deriving directly from VirtualBase. More... | |
MMLJEnergyTable () | |
Default ctor. More... | |
MMLJScore const & | mm_lj_score () const |
blah More... | |
Real | max_dist () const |
blah More... | |
void | score (Size atom1, Size atom2, Size path_distance, Real squared_distance, Real &rep, Real &atr) const |
blah More... | |
void | deriv_score (Size atom1, Size atom2, Size path_distance, Real squared_distance, Real &rep, Real &atr) const |
blah More... | |
Private Attributes | |
mm::MMLJScore | mm_lj_score_ |
Local MMLJLibrary for looking up lj parameters. More... | |
Real | max_dist_ |
Real | linear_switch_point |
blah
typedef utility::vector1< Real > core::scoring::mm::MMLJEnergyTable::EnergyVector |
typedefs
typedef utility::vector1< utility::vector1< EnergyVector* > > core::scoring::mm::MMLJEnergyTable::MMLJScoreTable |
|
overridedefault |
Automatically generated virtual destructor for class deriving directly from VirtualBase.
Auto-generated virtual destructor
core::scoring::mm::MMLJEnergyTable::MMLJEnergyTable | ( | ) |
Default ctor.
void core::scoring::mm::MMLJEnergyTable::deriv_score | ( | Size | atom1, |
Size | atom2, | ||
Size | path_distance, | ||
Real | squared_distance, | ||
Real & | rep, | ||
Real & | atr | ||
) | const |
blah
References core::scoring::mm::MMLJScore::deriv_score(), linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), and mm_lj_score_.
Referenced by core::scoring::methods::MMLJEnergyInter::eval_atom_derivative(), and core::scoring::methods::MMLJEnergyIntra::eval_intrares_derivatives().
|
inline |
blah
References max_dist_.
Referenced by core::scoring::methods::MMLJEnergyInter::hydrogen_interaction_cutoff().
|
inline |
blah
References mm_lj_score_.
Referenced by core::scoring::methods::MMLJEnergyInter::setup_for_minimizing(), and core::scoring::methods::MMLJEnergyIntra::setup_for_minimizing_for_residue().
void core::scoring::mm::MMLJEnergyTable::score | ( | Size | atom1, |
Size | atom2, | ||
Size | path_distance, | ||
Real | squared_distance, | ||
Real & | rep, | ||
Real & | atr | ||
) | const |
blah
References core::scoring::mm::MMLJScore::deriv_score(), linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), mm_lj_score_, and core::scoring::mm::MMLJScore::score().
Referenced by core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy(), core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy_ext(), core::scoring::methods::MMLJEnergyInter::heavyatom_heavyatom_energy(), core::scoring::methods::MMLJEnergyInter::heavyatom_hydrogenatom_energy(), core::scoring::methods::MMLJEnergyInter::hydrogenatom_heavyatom_energy(), core::scoring::methods::MMLJEnergyInter::hydrogenatom_hydrogenatom_energy(), and core::scoring::methods::MMLJEnergyInter::residue_pair_energy().
|
private |
Referenced by deriv_score(), and score().
|
private |
Referenced by deriv_score(), max_dist(), and score().
|
private |
Local MMLJLibrary for looking up lj parameters.
Referenced by deriv_score(), mm_lj_score(), and score().