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energycomparison.cpp File Reference
#include "gmxpre.h"
#include "energycomparison.h"
#include <gtest/gtest.h>
#include <gtest/gtest-spi.h>
#include "gromacs/topology/ifunc.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "energyreader.h"
#include "moduletest.h"
+ Include dependency graph for energycomparison.cpp:

Description

Implementions of related classes for tests that want to inspect energies produced by mdrun.

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions

void gmx::test::checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker, MaxNumFrames maxNumEnergyFrames)
 Check a subset of the energies found in an energy file against reference data. More...
 
void gmx::test::checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker)
 Check a subset of the energies found in an energy file against reference data. More...