expandedensemble.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <cmath>
#include <filesystem>
#include <limits>
#include <memory>
#include <numeric>
#include <optional>
#include <regex>
#include <string>
#include <tuple>
#include <gtest/gtest.h>
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textreader.h"
#include "testutils/cmdlinetest.h"
#include "testutils/mpitest.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
#include "moduletest.h"

Include dependency graph for expandedensemble.cpp:

Description

Tests that mdrun restarts are exact, that is that two successive runs without appending reproduce a single-part run.

Todo:

Extend the coverage to the appending case.

Author

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

Classes
struct	gmx::test::anonymous_namespace{expandedensemble.cpp}::PerLambdaInformation
	The verifiable quantities reported per lambda. More...
struct	gmx::test::anonymous_namespace{expandedensemble.cpp}::LambdaInformation
	Helper struct for parsing the log-file MC-lambda output. More...
class	gmx::test::anonymous_namespace{expandedensemble.cpp}::ExpandedEnsembleTest
	Test fixture for expanded ensemble continuations. More...