Observable_stat Class Reference

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=0) const
	Accumulate values.
void	rescale (double volume)
	Rescale values.
Utils::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, Utils::Span< const double > data)
void	add_non_bonded_contribution (int type1, int type2, int molid1, int molid2, double data)
Utils::Span< double >	non_bonded_intra_contribution (int type1, int type2) const
	Get contribution from a non-bonded intramolecular interaction.
Utils::Span< double >	non_bonded_inter_contribution (int type1, int type2) const
	Get contribution from a non-bonded intermolecular interaction.
void	mpi_reduce ()
	MPI reduction.

Public Attributes
Utils::Span< double >	kinetic
	Contribution from linear and angular kinetic energy (accumulated).
Utils::Span< double >	bonded
	Contribution(s) from bonded interactions.
Utils::Span< double >	coulomb
	Contribution(s) from Coulomb interactions.
Utils::Span< double >	dipolar
	Contribution(s) from dipolar interactions.
Utils::Span< double >	virtual_sites
	Contribution from virtual sites (accumulated).
Utils::Span< double >	external_fields
	Contribution from external fields (accumulated).
Utils::Span< double >	non_bonded_intra
	Contribution(s) from non-bonded intramolecular interactions.
Utils::Span< double >	non_bonded_inter
	Contribution(s) from non-bonded intermolecular interactions.

Detailed Description

Observable for the pressure and energy.

Definition at line 34 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, Utils::Span< T >::end(), external_fields, kinetic, Utils::lower_triangular(), 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 = 0  ) 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 55 of file Observable_stat.hpp.

Referenced by ScriptInterface::Analysis::get_summary().

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 104 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, Utils::Span< const double >  data  )

inline

Definition at line 95 of file Observable_stat.hpp.

References Utils::Span< T >::begin(), non_bonded_inter, non_bonded_intra, and Utils::Span< T >::size().

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

bonded_contribution()

Utils::Span< double > Observable_stat::bonded_contribution ( int  bond_id ) const

inline

Get contribution from a bonded interaction.

Definition at line 90 of file Observable_stat.hpp.

References bonded, and Utils::Span< T >::data().

Referenced by ScriptInterface::Analysis::get_summary().

get_chunk_size()

auto Observable_stat::get_chunk_size ( ) const

inline

Definition at line 48 of file Observable_stat.hpp.

Referenced by ScriptInterface::Analysis::get_summary().

mpi_reduce()

void Observable_stat::mpi_reduce

(

)

MPI reduction.

Definition at line 82 of file Observable_stat.cpp.

References comm_cart.

non_bonded_inter_contribution()

Utils::Span< double > 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.

Referenced by ScriptInterface::Analysis::get_summary().

non_bonded_intra_contribution()

Utils::Span< double > Observable_stat::non_bonded_intra_contribution ( int  type1, int  type2  ) const

inline

Get contribution from a non-bonded intramolecular interaction.

Definition at line 110 of file Observable_stat.hpp.

References non_bonded_intra.

Referenced by ScriptInterface::Analysis::get_summary().

rescale()

void Observable_stat::rescale ( double  volume )

inline

Rescale values.

Definition at line 67 of file Observable_stat.hpp.

Member Data Documentation

bonded

Utils::Span<double> Observable_stat::bonded

Contribution(s) from bonded interactions.

Definition at line 75 of file Observable_stat.hpp.

Referenced by bonded_contribution(), and Observable_stat().

coulomb

Utils::Span<double> Observable_stat::coulomb

Contribution(s) from Coulomb interactions.

Definition at line 77 of file Observable_stat.hpp.

Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), ScriptInterface::Analysis::get_summary(), and Observable_stat().

dipolar

Utils::Span<double> Observable_stat::dipolar

Contribution(s) from dipolar interactions.

Definition at line 79 of file Observable_stat.hpp.

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

external_fields

Utils::Span<double> Observable_stat::external_fields

Contribution from external fields (accumulated).

Definition at line 83 of file Observable_stat.hpp.

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

kinetic

Utils::Span<double> Observable_stat::kinetic

Contribution from linear and angular kinetic energy (accumulated).

Definition at line 73 of file Observable_stat.hpp.

Referenced by add_kinetic_virials(), ScriptInterface::Analysis::get_summary(), and Observable_stat().

non_bonded_inter

Utils::Span<double> Observable_stat::non_bonded_inter

Contribution(s) from non-bonded intermolecular interactions.

Definition at line 87 of file Observable_stat.hpp.

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

non_bonded_intra

Utils::Span<double> Observable_stat::non_bonded_intra

Contribution(s) from non-bonded intramolecular interactions.

Definition at line 85 of file Observable_stat.hpp.

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

virtual_sites

Utils::Span<double> Observable_stat::virtual_sites

Contribution from virtual sites (accumulated).

Definition at line 81 of file Observable_stat.hpp.

Referenced by ScriptInterface::Analysis::get_summary(), and Observable_stat().

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

• Observable_stat.hpp
• Observable_stat.cpp