occ::cg::SolventSurfacePartitioner Class Reference

#include <distance_partition.h>

Public Types
using	NeighborList = crystal::CrystalDimers::MoleculeNeighbors

Public Member Functions
	SolventSurfacePartitioner (const NeighborList &full_neighbors)
void	set_basename (const std::string &)
void	set_should_write_surface_files (bool)
bool	should_write_surface_files () const
void	set_use_normalized_distance (bool)
bool	use_normalized_distance () const
std::vector< SolvationContribution >	partition (const NeighborList &nearest, const SolvationData &surface)
	Assign every element of every cavity to its nearest neighbour molecule.
bool	should_antisymmetrize () const
void	set_should_antisymmetrize (bool should)

Member Typedef Documentation

NeighborList

using occ::cg::SolventSurfacePartitioner::NeighborList = crystal::CrystalDimers::MoleculeNeighbors

Constructor & Destructor Documentation

SolventSurfacePartitioner()

occ::cg::SolventSurfacePartitioner::SolventSurfacePartitioner ( const NeighborList & full_neighbors )

explicit

Member Function Documentation

partition()

std::vector< SolvationContribution > occ::cg::SolventSurfacePartitioner::partition ( const NeighborList & nearest, const SolvationData & surface )

nodiscard

Assign every element of every cavity to its nearest neighbour molecule.

Each cavity contributes its energy and descriptor channels verbatim, plus an <cavity>_area descriptor, so a solvation model carrying new channels needs no change here.

set_basename()

void occ::cg::SolventSurfacePartitioner::set_basename

(

const std::string &

)

set_should_antisymmetrize()

void occ::cg::SolventSurfacePartitioner::set_should_antisymmetrize ( bool should )

inline

set_should_write_surface_files()

void occ::cg::SolventSurfacePartitioner::set_should_write_surface_files

(

bool

)

set_use_normalized_distance()

void occ::cg::SolventSurfacePartitioner::set_use_normalized_distance

(

bool

)

should_antisymmetrize()

bool occ::cg::SolventSurfacePartitioner::should_antisymmetrize ( ) const

inlinenodiscard

should_write_surface_files()

bool occ::cg::SolventSurfacePartitioner::should_write_surface_files ( ) const

inlinenodiscard

use_normalized_distance()

bool occ::cg::SolventSurfacePartitioner::use_normalized_distance ( ) const

inlinenodiscard

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

• /home/runner/work/occ/occ/include/occ/cg/distance_partition.h