core::scoring::rna::RNA_AtomVDW Class Reference

#include <RNA_AtomVDW.hh>

Inheritance diagram for core::scoring::rna::RNA_AtomVDW:

Collaboration diagram for core::scoring::rna::RNA_AtomVDW:

Public Member Functions
	RNA_AtomVDW ()
	ctor, reads data file More...
utility::vector1< std::string > const	vdw_atom_list (char const which_nucleotide) const
Real	bump_parameter (Size const atom1, Size const atom2, char const which_nucleotide1, char const which_nucleotide2) const

Private Types
typedef std::map< char, utility::vector1< std::string > >	AtomList

Private Attributes
AtomList	rna_vdw_atom_
ObjexxFCL::FArray4D< Real >	rna_vdw_parameter_

Detailed Description

Definition at line 45 of file RNA_AtomVDW.hh.

Member Typedef Documentation

typedef std::map< char, utility::vector1< std::string > > core::scoring::rna::RNA_AtomVDW::AtomList

private

Definition at line 63 of file RNA_AtomVDW.hh.

Constructor & Destructor Documentation

core::scoring::rna::RNA_AtomVDW::RNA_AtomVDW

(

)

ctor, reads data file

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

Definition at line 69 of file RNA_AtomVDW.cc.

References core::scoring::rna::get_position_in_vector(), core::scoring::rna::rna_residue_name_to_num(), rna_vdw_atom_, and rna_vdw_parameter_.

Member Function Documentation

Real core::scoring::rna::RNA_AtomVDW::bump_parameter	(	Size const	atom1,
		Size const	atom2,
		char const	which_nucleotide1,
		char const	which_nucleotide2
	)		const

Definition at line 134 of file RNA_AtomVDW.cc.

References core::scoring::rna::rna_residue_name_to_num(), and rna_vdw_parameter_.

Referenced by core::scoring::rna::RNA_VDW_Energy::eval_atom_derivative(), and core::scoring::rna::RNA_VDW_Energy::residue_pair_energy().

utility::vector1< std::string > const core::scoring::rna::RNA_AtomVDW::vdw_atom_list

(

char const

which_nucleotide)

const

Definition at line 120 of file RNA_AtomVDW.cc.

References rna_vdw_atom_, and core::scoring::tr().

Referenced by core::scoring::rna::RNA_VDW_Energy::setup_atom_numbers_for_vdw_calculation().

Member Data Documentation

AtomList core::scoring::rna::RNA_AtomVDW::rna_vdw_atom_

private

Definition at line 64 of file RNA_AtomVDW.hh.

Referenced by RNA_AtomVDW(), and vdw_atom_list().

ObjexxFCL::FArray4D<Real> core::scoring::rna::RNA_AtomVDW::rna_vdw_parameter_

private

Definition at line 70 of file RNA_AtomVDW.hh.

Referenced by bump_parameter(), and RNA_AtomVDW().

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

• src/core/scoring/rna/RNA_AtomVDW.hh
• src/core/scoring/rna/RNA_AtomVDW.cc