Rosetta Core  2014.35
Public Types | Public Member Functions | Private Attributes | List of all members
core::scoring::mm::MMLJEnergyTable Class Reference

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#include <MMLJEnergyTable.hh>

Public Types

typedef utility::vector1< RealEnergyVector
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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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Member Typedef Documentation

typedefs

Constructor & Destructor Documentation

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

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

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

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

Member Data Documentation

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

Referenced by MMLJEnergyTable().

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

Referenced by deriv_score(), and score().

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

Referenced by MMLJEnergyTable().

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

Referenced by deriv_score(), and MMLJEnergyTable().

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

Referenced by MMLJEnergyTable(), and score().

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

Referenced by deriv_score(), and MMLJEnergyTable().

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

Referenced by MMLJEnergyTable(), and score().

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

Referenced by deriv_score(), and MMLJEnergyTable().

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

Referenced by MMLJEnergyTable(), and score().

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

Referenced by deriv_score(), and MMLJEnergyTable().

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

Referenced by MMLJEnergyTable(), and score().

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

Local MMLJLibrary for looking up lj parameters.

Referenced by mm_lj_score(), and MMLJEnergyTable().


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