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gmx::test::EnergyComparison Class Reference

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


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)
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().

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
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.

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