protocols::pockets::DelphiElectrostatics Class Reference

#include <DarcElectrostatics.hh>

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

Constructor & Destructor Documentation

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

inline

Member Function Documentation

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

(

core::pose::Pose const &

ligand_pose

)

References core::conformation::Residue::atom(), core::conformation::Residue::atomic_charge(), c, utility::io::ozstream::clear(), utility::io::ozstream::close(), core::pose::Pose::conformation(), esp_grid_point_list_, exit, grid_spacing_, core::conformation::Residue::is_protein(), j, ligand, core::conformation::Residue::nheavyatoms(), utility::io::ozstream::open(), core::pose::Pose::residue(), core::conformation::Conformation::residue(), core::pose::Pose::total_residue(), numeric::xyzVector< class >::x(), core::conformation::Atom::xyz(), numeric::xyzVector< class >::y(), numeric::xyzVector< class >::z(), and z1.

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
	)

References utility::io::ozstream::clear(), utility::io::ozstream::close(), depth, esp_grid_point_list_, exit, grid_spacing_, j, and utility::io::ozstream::open().

Friends And Related Function Documentation

friend class FingerprintMultifunc

friend

Member Data Documentation

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

Referenced by get_electrostatics_energy(), and setup_from_DelphiGrid().

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

Referenced by get_electrostatics_energy(), and setup_from_DelphiGrid().

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

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