gmx::test::EnergyComparison Class Reference

#include <programs/mdrun/tests/energycomparison.h>

Description

Function object to compare all energy terms of reference with all matching terms from test within the given tolerances.

Public Member Functions
	EnergyComparison (const EnergyTermsToCompare &energyTermsToCompare)
	Constructor.
std::vector< std::string >	getEnergyNames () const
	Return the names of energies that will be compared. More...
void	operator() (const EnergyFrame &reference, const EnergyFrame &test) const
	Compare reference with test within energyTermsToCompare_. More...

Public Attributes
EnergyTermsToCompare	energyTermsToCompare_
	Energy terms to match with given tolerances.

Static Public Attributes
static const EnergyTermsToCompare	s_defaultEnergyTermsToCompare
	Defaults for energy comparisons. More...

Member Function Documentation

std::vector< std::string > gmx::test::EnergyComparison::getEnergyNames

(

)

const

Return the names of energies that will be compared.

This function can be used to provide an input for openEnergyFileToReadTerms().

Todo:

This returns a copy of the keys, which is convenient, but inefficient. Alternatively, this could return a view of the keys from a range rather than a container, but there's no implementation of that in C++11 at the moment.

void gmx::test::EnergyComparison::operator()	(	const EnergyFrame &	reference,
		const EnergyFrame &	test
	)		const

Compare reference with test within energyTermsToCompare_.

Ignore any key found in either reference or test that is not found in the other. For all keys found in both frames, compare the values with EXPECT_REAL_EQ_TOL and the given tolerance for that key.

Member Data Documentation

const EnergyTermsToCompare gmx::test::EnergyComparison::s_defaultEnergyTermsToCompare

static

Initial value:

= {
    { interaction_function[F_EPOT].longname, relativeToleranceAsUlp(10.0, 50) },
    { interaction_function[F_EKIN].longname, relativeToleranceAsUlp(10.0, 50) },
    
    
    
    
    { interaction_function[F_PRES].longname, relativeToleranceAsUlp(10.0, 15000) },
}

Defaults for energy comparisons.

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

• src/programs/mdrun/tests/energycomparison.h
• src/programs/mdrun/tests/energycomparison.cpp