Observable for the pressure and energy. More...

#include <Observable_stat.hpp>

Collaboration diagram for Observable_stat:

Public Member Functions
	Observable_stat (std::size_t chunk_size, std::size_t n_bonded, int max_type)

auto	get_chunk_size () const

double	accumulate (double acc=0.0, std::size_t column=0ul) const
	Accumulate values.

void	rescale (double volume)
	Rescale values.

std::span< double >	bonded_contribution (int bond_id) const
	Get contribution from a bonded interaction.

void	add_non_bonded_contribution (int type1, int type2, int molid1, int molid2, std::span< const double > data)

void	add_non_bonded_contribution (int type1, int type2, int molid1, int molid2, double data)

auto	non_bonded_intra_contribution (int type1, int type2) const
	Get contribution from a non-bonded intramolecular interaction.

auto	non_bonded_inter_contribution (int type1, int type2) const
	Get contribution from a non-bonded intermolecular interaction.

void	mpi_reduce ()
	MPI reduction.

Public Attributes
std::span< double >	kinetic
	Contribution from linear and angular kinetic energy (accumulated).

std::span< double >	bonded
	Contribution(s) from bonded interactions.

std::span< double >	coulomb
	Contribution(s) from Coulomb interactions.

std::span< double >	dipolar
	Contribution(s) from dipolar interactions.

std::span< double >	virtual_sites
	Contribution from virtual sites (accumulated).

std::span< double >	external_fields
	Contribution from external fields (accumulated).

std::span< double >	non_bonded_intra
	Contribution(s) from non-bonded intramolecular interactions.

std::span< double >	non_bonded_inter
	Contribution(s) from non-bonded intermolecular interactions.

Detailed Description

Observable for the pressure and energy.

Definition at line 31 of file Observable_stat.hpp.

Constructor & Destructor Documentation

◆ Observable_stat()

Observable_stat::Observable_stat	(	std::size_t	chunk_size,
		std::size_t	n_bonded,
		int	max_type
	)

Definition at line 38 of file Observable_stat.cpp.

References bonded, coulomb, dipolar, external_fields, kinetic, non_bonded_inter, non_bonded_intra, and virtual_sites.

Member Function Documentation

◆ accumulate()

double Observable_stat::accumulate	(	double	acc = `0.0`,
		std::size_t	column = `0ul`
	)		const

inline

Accumulate values.

Parameters

acc	Initial value for the accumulator.
column	Which column to sum up (only relevant for multi-dimensional observables).

Definition at line 56 of file Observable_stat.hpp.

◆ add_non_bonded_contribution() [1/2]

void Observable_stat::add_non_bonded_contribution	(	int	type1,
		int	type2,
		int	molid1,
		int	molid2,
		double	data
	)

inline

Definition at line 105 of file Observable_stat.hpp.

References add_non_bonded_contribution().

◆ add_non_bonded_contribution() [2/2]

void Observable_stat::add_non_bonded_contribution	(	int	type1,
		int	type2,
		int	molid1,
		int	molid2,
		std::span< const double >	data
	)

inline

Definition at line 96 of file Observable_stat.hpp.

References non_bonded_inter, and non_bonded_intra.

Referenced by Constraints::ShapeBasedConstraint::add_energy(), add_non_bonded_contribution(), add_non_bonded_pair_energy(), and add_non_bonded_pair_virials().

◆ bonded_contribution()

std::span< double > Observable_stat::bonded_contribution ( int bond_id ) const

inline

Get contribution from a bonded interaction.

Definition at line 91 of file Observable_stat.hpp.

References bonded.

◆ get_chunk_size()

auto Observable_stat::get_chunk_size ( ) const

inline

Definition at line 49 of file Observable_stat.hpp.

◆ mpi_reduce()

void Observable_stat::mpi_reduce ( )

MPI reduction.

Definition at line 77 of file Observable_stat.cpp.

References comm_cart.

◆ non_bonded_inter_contribution()

auto Observable_stat::non_bonded_inter_contribution	(	int	type1,
		int	type2
	)		const

inline

Get contribution from a non-bonded intermolecular interaction.

Definition at line 116 of file Observable_stat.hpp.

References non_bonded_inter.

◆ non_bonded_intra_contribution()

auto Observable_stat::non_bonded_intra_contribution	(	int	type1,
		int	type2
	)		const

inline

Get contribution from a non-bonded intramolecular interaction.

Definition at line 111 of file Observable_stat.hpp.

References non_bonded_intra.

◆ rescale()

void Observable_stat::rescale ( double volume )

inline

Rescale values.

Definition at line 68 of file Observable_stat.hpp.

Member Data Documentation

◆ bonded

std::span<double> Observable_stat::bonded

Contribution(s) from bonded interactions.

Definition at line 76 of file Observable_stat.hpp.

Referenced by bonded_contribution(), and Observable_stat().

◆ coulomb

std::span<double> Observable_stat::coulomb

Contribution(s) from Coulomb interactions.

Definition at line 78 of file Observable_stat.hpp.

Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), and Observable_stat().

◆ dipolar

std::span<double> Observable_stat::dipolar

Contribution(s) from dipolar interactions.

Definition at line 80 of file Observable_stat.hpp.

Referenced by Constraints::HomogeneousMagneticField::add_energy(), add_non_bonded_pair_energy(), and Observable_stat().

◆ external_fields

std::span<double> Observable_stat::external_fields

Contribution from external fields (accumulated).

Definition at line 84 of file Observable_stat.hpp.

Referenced by Constraints::ExternalPotential< Coupling, Field >::add_energy(), and Observable_stat().

◆ kinetic

std::span<double> Observable_stat::kinetic

Contribution from linear and angular kinetic energy (accumulated).

Definition at line 74 of file Observable_stat.hpp.

Referenced by add_kinetic_virials(), and Observable_stat().

◆ non_bonded_inter

std::span<double> Observable_stat::non_bonded_inter

Contribution(s) from non-bonded intermolecular interactions.

Definition at line 88 of file Observable_stat.hpp.

Referenced by add_non_bonded_contribution(), non_bonded_inter_contribution(), and Observable_stat().

◆ non_bonded_intra

std::span<double> Observable_stat::non_bonded_intra

Contribution(s) from non-bonded intramolecular interactions.

Definition at line 86 of file Observable_stat.hpp.

Referenced by add_non_bonded_contribution(), non_bonded_intra_contribution(), and Observable_stat().

◆ virtual_sites

std::span<double> Observable_stat::virtual_sites

Contribution from virtual sites (accumulated).

Definition at line 82 of file Observable_stat.hpp.

Referenced by Observable_stat().

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

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Observable_stat()

Member Function Documentation

◆ accumulate()

◆ add_non_bonded_contribution() [1/2]

◆ add_non_bonded_contribution() [2/2]

◆ bonded_contribution()

◆ get_chunk_size()

◆ mpi_reduce()

◆ non_bonded_inter_contribution()

◆ non_bonded_intra_contribution()

◆ rescale()

Member Data Documentation

◆ bonded

◆ coulomb

◆ dipolar

◆ external_fields

◆ kinetic

◆ non_bonded_inter

◆ non_bonded_intra

◆ virtual_sites