protocols::qsar::scoring_grid::ChargeAtom Struct Reference

a very light representation of an atom that is just a charge and a cartesian space position More...

#include <ChargeGrid.hh>

Collaboration diagram for protocols::qsar::scoring_grid::ChargeAtom:

Public Member Functions
	ChargeAtom (core::Vector const &in_xyz, core::Real const &in_charge, core::Size const &nc)
	ChargeAtom ()
utility::json_spirit::Value	serialize ()
void	deserialize (utility::json_spirit::mObject data)

Public Attributes
core::Vector	xyz
core::Real	charge
core::Size	neighbor_count

Detailed Description

a very light representation of an atom that is just a charge and a cartesian space position

Definition at line 25 of file ChargeGrid.hh.

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::ChargeAtom::ChargeAtom ( core::Vector const &  in_xyz, core::Real const &  in_charge, core::Size const &  nc  )

inline

Definition at line 27 of file ChargeGrid.hh.

References charge, neighbor_count, and xyz.

protocols::qsar::scoring_grid::ChargeAtom::ChargeAtom ( )

inline

Definition at line 35 of file ChargeGrid.hh.

References charge, and neighbor_count.

Member Function Documentation

void protocols::qsar::scoring_grid::ChargeAtom::deserialize

(

utility::json_spirit::mObject

data)

Definition at line 49 of file ChargeGrid.cc.

References charge, neighbor_count, and xyz.

Referenced by protocols::qsar::scoring_grid::ChargeGrid::deserialize().

utility::json_spirit::Value protocols::qsar::scoring_grid::ChargeAtom::serialize

(

)

Definition at line 36 of file ChargeGrid.cc.

References charge, neighbor_count, and xyz.

Member Data Documentation

core::Real protocols::qsar::scoring_grid::ChargeAtom::charge

Definition at line 46 of file ChargeGrid.hh.

Referenced by protocols::qsar::scoring_grid::ChargeGrid::charge_charge_electrostatic(), ChargeAtom(), deserialize(), and serialize().

core::Size protocols::qsar::scoring_grid::ChargeAtom::neighbor_count

Definition at line 47 of file ChargeGrid.hh.

Referenced by protocols::qsar::scoring_grid::ChargeGrid::charge_charge_electrostatic(), ChargeAtom(), deserialize(), and serialize().

core::Vector protocols::qsar::scoring_grid::ChargeAtom::xyz

Definition at line 45 of file ChargeGrid.hh.

Referenced by protocols::qsar::scoring_grid::ChargeGrid::charge_charge_electrostatic(), ChargeAtom(), deserialize(), and serialize().

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

• src/protocols/qsar/scoring_grid/ChargeGrid.hh
• src/protocols/qsar/scoring_grid/ChargeGrid.cc