Rosetta 3.4
Public Member Functions
core::scoring::carbon_hbonds::CarbonHBondPotential Class Reference

#include <CarbonHBondPotential.hh>

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List of all members.

Public Member Functions

 CarbonHBondPotential ()
 ctor, reads data file
Real get_potential (Size const &atom_type, Vector const &H_A_vector, Vector const &D_H_vector, Vector const &B_A_vector, bool calculate_deriv, Vector &deriv_vector) const
 Calculate chbond energies for non-rna atom pairs.
Real get_potential_RNA (Vector const &r_H_A, Vector const &z_i, bool const &update_deriv, Vector &deriv) const
 Calculate the rna-specific chbond energies. The derivative vector returned is the force vector on the acceptor atom. Multiply by -1 to get the force vector on the donor atom.
Real get_potential (Size const &atom_type, Vector const &H_A_vector, Vector const &D_H_vector, Vector const &B_A_vector) const
 second declaration to allow skipping deriv; gcc 4.1.3 does not like setting default parameters for a pass-by-reference parameter
Real max_dis () const

Constructor & Destructor Documentation

core::scoring::carbon_hbonds::CarbonHBondPotential::CarbonHBondPotential ( )

ctor, reads data file

ctor, reads data file. Need to configure to allow alternate tables/atom_sets


Member Function Documentation

Real core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential ( Size const &  atom_type,
Vector const &  H_A_vector,
Vector const &  D_H_vector,
Vector const &  B_A_vector,
bool  calculate_deriv,
Vector deriv_vector 
) const

Calculate chbond energies for non-rna atom pairs.

References core::scoring::rna::get_fade_correction(), and core::scoring::interpolate_value_and_deriv().

Referenced by get_potential().

Real core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential ( Size const &  atom_type_index,
Vector const &  H_A_vector,
Vector const &  D_H_vector,
Vector const &  B_A_vector 
) const

second declaration to allow skipping deriv; gcc 4.1.3 does not like setting default parameters for a pass-by-reference parameter

Locally allocated deriv_vector is passed by reference into the more general implementation of the get_potential function; moreover, the calculate-derivative flag is set to false in that call. This is the "evaluate only the score" interface to the chbond potential.

References get_potential().

Real core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential_RNA ( Vector const &  r_H_A,
Vector const &  z_i,
bool const &  update_deriv,
Vector deriv 
) const

Calculate the rna-specific chbond energies. The derivative vector returned is the force vector on the acceptor atom. Multiply by -1 to get the force vector on the donor atom.

References core::scoring::rna::get_fade_correction().

Real core::scoring::carbon_hbonds::CarbonHBondPotential::max_dis ( ) const [inline]

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