#include <CarbonHBondPotential.hh>
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| CarbonHBondPotential () |
| ctor, reads data file More...
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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. More...
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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. More...
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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 More...
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Real | max_dis () const |
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core::scoring::carbon_hbonds::CarbonHBondPotential::CarbonHBondPotential |
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ctor, reads data file
ctor, reads data file. Need to configure to allow alternate tables/atom_sets
References read_potential().
Real core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential |
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Size const & |
atom_type, |
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Vector const & |
H_A_vector, |
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Vector const & |
D_H_vector, |
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Vector const & |
B_A_vector, |
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bool |
calculate_deriv, |
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Vector & |
deriv_vector |
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Real core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential |
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Size const & |
atom_type_index, |
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Vector const & |
H_A_vector, |
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Vector const & |
D_H_vector, |
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Vector const & |
B_A_vector |
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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 |
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Vector const & |
r_H_A, |
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Vector const & |
z_i, |
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bool const & |
update_deriv, |
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Vector & |
deriv |
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Real core::scoring::carbon_hbonds::CarbonHBondPotential::max_dis |
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const |
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void core::scoring::carbon_hbonds::CarbonHBondPotential::read_potential |
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Real const core::scoring::carbon_hbonds::CarbonHBondPotential::aroC_scale_factor_ |
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Real core::scoring::carbon_hbonds::CarbonHBondPotential::bin_width_ |
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utility::vector1< std::string > core::scoring::carbon_hbonds::CarbonHBondPotential::carbon_donors_ |
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utility::vector1< ObjexxFCL::FArray1D <Real> > core::scoring::carbon_hbonds::CarbonHBondPotential::carbon_hbond_parameter_ |
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Real core::scoring::carbon_hbonds::CarbonHBondPotential::max_dist_ |
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Size const core::scoring::carbon_hbonds::CarbonHBondPotential::num_bins_ |
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Size const core::scoring::carbon_hbonds::CarbonHBondPotential::num_carbon_donor_atoms_ |
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Real const core::scoring::carbon_hbonds::CarbonHBondPotential::rna_ch_o_bond_distance_ |
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Real const core::scoring::carbon_hbonds::CarbonHBondPotential::rna_cos_theta_cutoff_ |
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Real const core::scoring::carbon_hbonds::CarbonHBondPotential::rna_cos_theta_fade_zone_ |
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ObjexxFCL::FArray1D< Size > core::scoring::carbon_hbonds::CarbonHBondPotential::standard_atomtype_to_carbon_donor_index_ |
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The documentation for this class was generated from the following files: