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core::scoring::mm::MMLJEnergyTable Class Reference

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#include <MMLJEnergyTable.hh>

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Public Types

typedef utility::vector1< Real > EnergyVector
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typedef utility::vector1
< utility::vector1
< EnergyVector * > > 		MMLJScoreTable
 

Public Member Functions

virtual ~MMLJEnergyTable ()
 Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
 
 MMLJEnergyTable ()
 Default ctor. More...
 
MMLJScore const & mm_lj_score () const
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Real max_dist () const
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void score (Size atom1, Size atom2, Size &path_distance, Real &squared_distance, Real &rep, Real &atr) const
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void deriv_score (Size atom1, Size atom2, Size &path_distance, Real &squared_distance, Real &rep, Real &atr) const
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Private Attributes

mm::MMLJScore mm_lj_score_
 Local MMLJLibrary for looking up lj parameters. More...
 
MMLJScoreTable mm_atom_pair_rep_energy_table_
 
MMLJScoreTable mm_atom_pair_atr_energy_table_
 
MMLJScoreTable mm_atom_pair_rep_deriv_table_
 
MMLJScoreTable mm_atom_pair_atr_deriv_table_
 
MMLJScoreTable mm_atom_pair_rep_three_bond_energy_table_
 
MMLJScoreTable mm_atom_pair_atr_three_bond_energy_table_
 
MMLJScoreTable mm_atom_pair_rep_three_bond_deriv_table_
 
MMLJScoreTable mm_atom_pair_atr_three_bond_deriv_table_
 
Real max_dist_
 
Real bin_dist_
 
Size bins_per_angstrom_squared_
 
Real linear_switch_point
 

Detailed Description

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Definition at line 40 of file MMLJEnergyTable.hh.

Member Typedef Documentation

typedef utility::vector1< Real > core::scoring::mm::MMLJEnergyTable::EnergyVector

typedefs

Definition at line 48 of file MMLJEnergyTable.hh.

typedef utility::vector1< utility::vector1< EnergyVector* > > core::scoring::mm::MMLJEnergyTable::MMLJScoreTable

Definition at line 49 of file MMLJEnergyTable.hh.

Constructor & Destructor Documentation

core::scoring::mm::MMLJEnergyTable::~MMLJEnergyTable ( )
virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Definition at line 49 of file MMLJEnergyTable.cc.

core::scoring::mm::MMLJEnergyTable::MMLJEnergyTable ( )

Default ctor.

Definition at line 53 of file MMLJEnergyTable.cc.

References bin_dist_, core::scoring::mm::MMLJScore::deriv_score(), linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), mm_atom_pair_atr_deriv_table_, mm_atom_pair_atr_energy_table_, mm_atom_pair_atr_three_bond_deriv_table_, mm_atom_pair_atr_three_bond_energy_table_, mm_atom_pair_rep_deriv_table_, mm_atom_pair_rep_energy_table_, mm_atom_pair_rep_three_bond_deriv_table_, mm_atom_pair_rep_three_bond_energy_table_, core::scoring::mm::MMLJLibrary::mm_atom_set(), core::scoring::mm::MMLJScore::mm_lj_library(), mm_lj_score_, core::scoring::mm::MMLJScore::score(), and core::scoring::mm::TR().

Member Function Documentation

void core::scoring::mm::MMLJEnergyTable::deriv_score ( Size  atom1,
Size  atom2,
Size &  path_distance,
Real &  squared_distance,
Real &  rep,
Real &  atr 
) const

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Definition at line 233 of file MMLJEnergyTable.cc.

References bins_per_angstrom_squared_, max_dist_, mm_atom_pair_atr_deriv_table_, mm_atom_pair_atr_three_bond_deriv_table_, mm_atom_pair_rep_deriv_table_, and mm_atom_pair_rep_three_bond_deriv_table_.

Referenced by core::scoring::methods::MMLJEnergyIntra::eval_atom_derivative(), and core::scoring::methods::MMLJEnergyInter::eval_atom_derivative().

Real core::scoring::mm::MMLJEnergyTable::max_dist ( ) const
inline

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Definition at line 61 of file MMLJEnergyTable.hh.

References max_dist_.

Referenced by core::scoring::methods::MMLJEnergyInter::hydrogen_interaction_cutoff().

MMLJScore const& core::scoring::mm::MMLJEnergyTable::mm_lj_score ( ) const
inline

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Definition at line 56 of file MMLJEnergyTable.hh.

References mm_lj_score_.

Referenced by core::scoring::methods::MMLJEnergyIntra::setup_for_minimizing(), and core::scoring::methods::MMLJEnergyInter::setup_for_minimizing().

void core::scoring::mm::MMLJEnergyTable::score ( Size  atom1,
Size  atom2,
Size &  path_distance,
Real &  squared_distance,
Real &  rep,
Real &  atr 
) const

blah

Definition at line 209 of file MMLJEnergyTable.cc.

References bins_per_angstrom_squared_, max_dist_, mm_atom_pair_atr_energy_table_, mm_atom_pair_atr_three_bond_energy_table_, mm_atom_pair_rep_energy_table_, and mm_atom_pair_rep_three_bond_energy_table_.

Referenced by core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy(), 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().

Member Data Documentation

Real core::scoring::mm::MMLJEnergyTable::bin_dist_
private

Definition at line 88 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable().

Size core::scoring::mm::MMLJEnergyTable::bins_per_angstrom_squared_
private

Definition at line 89 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), and score().

Real core::scoring::mm::MMLJEnergyTable::linear_switch_point
private

Definition at line 91 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable().

Real core::scoring::mm::MMLJEnergyTable::max_dist_
private

Definition at line 87 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), max_dist(), MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_deriv_table_
private

Definition at line 80 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_energy_table_
private

Definition at line 78 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_three_bond_deriv_table_
private

Definition at line 85 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_three_bond_energy_table_
private

Definition at line 83 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_deriv_table_
private

Definition at line 79 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_energy_table_
private

Definition at line 77 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_three_bond_deriv_table_
private

Definition at line 84 of file MMLJEnergyTable.hh.

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_three_bond_energy_table_
private

Definition at line 82 of file MMLJEnergyTable.hh.

Referenced by MMLJEnergyTable(), and score().

mm::MMLJScore core::scoring::mm::MMLJEnergyTable::mm_lj_score_
private

Local MMLJLibrary for looking up lj parameters.

Definition at line 75 of file MMLJEnergyTable.hh.

Referenced by mm_lj_score(), and MMLJEnergyTable().

The documentation for this class was generated from the following files:
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