protocols::pockets::DelphiElectrostatics Class Reference

#include <DarcElectrostatics.hh>

Inheritance diagram for protocols::pockets::DelphiElectrostatics:

Collaboration diagram for protocols::pockets::DelphiElectrostatics:

Public Member Functions
	DelphiElectrostatics ()
void	setup_from_DelphiGrid (std::string const &input_filename, Size const &esp_grid_size, core::Real const &esp_grid_spacing, core::Real const &esp_grid_midpoint_x, core::Real const &esp_grid_midpoint_y, core::Real const &esp_grid_midpoint_z)
core::Real	get_electrostatics_energy (core::pose::Pose const &ligand_pose)
Public Member Functions inherited from protocols::pockets::DarcElectrostaticsBase
	DarcElectrostaticsBase ()

Public Attributes
core::Real	grid_spacing_
std::list< utility::vector1 < core::Real > >	esp_grid_point_list_

Friends
class	FingerprintMultifunc

Detailed Description

Definition at line 45 of file DarcElectrostatics.hh.

Constructor & Destructor Documentation

protocols::pockets::DelphiElectrostatics::DelphiElectrostatics ( )

inline

Definition at line 51 of file DarcElectrostatics.hh.

Member Function Documentation

core::Real protocols::pockets::DelphiElectrostatics::get_electrostatics_energy

(

core::pose::Pose const &

ligand_pose)

Definition at line 132 of file DarcElectrostatics.cc.

References core::conformation::Residue::atom(), core::conformation::Residue::atomic_charge(), core::pack::dunbrack::c, core::pose::Pose::conformation(), esp_grid_point_list_, grid_spacing_, core::conformation::Residue::is_protein(), core::conformation::Residue::nheavyatoms(), core::conformation::Conformation::residue(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Atom::xyz().

void protocols::pockets::DelphiElectrostatics::setup_from_DelphiGrid	(	std::string const &	input_filename,
		Size const &	esp_grid_size,
		core::Real const &	esp_grid_spacing,
		core::Real const &	esp_grid_midpoint_x,
		core::Real const &	esp_grid_midpoint_y,
		core::Real const &	esp_grid_midpoint_z
	)

Definition at line 66 of file DarcElectrostatics.cc.

References esp_grid_point_list_, and grid_spacing_.

Friends And Related Function Documentation

friend class FingerprintMultifunc

friend

Definition at line 47 of file DarcElectrostatics.hh.

Member Data Documentation

std::list< utility::vector1<core::Real> > protocols::pockets::DelphiElectrostatics::esp_grid_point_list_

Definition at line 59 of file DarcElectrostatics.hh.

Referenced by get_electrostatics_energy(), and setup_from_DelphiGrid().

core::Real protocols::pockets::DelphiElectrostatics::grid_spacing_

Definition at line 51 of file DarcElectrostatics.hh.

Referenced by get_electrostatics_energy(), and setup_from_DelphiGrid().

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

• src/protocols/pockets/DarcElectrostatics.hh
• src/protocols/pockets/DarcElectrostatics.cc