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exactcontinuation.cpp File Reference
#include "gmxpre.h"
#include "config.h"
#include <string>
#include <tuple>
#include <gtest/gtest.h>
#include "gromacs/topology/idef.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/mpitest.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "moduletest.h"
+ Include dependency graph for exactcontinuation.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

class  gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader >
 Manages comparing a pair of matching energy frames from a normal run and the same run in two parts. More...
 
class  gmx::test::anonymous_namespace{exactcontinuation.cpp}::MdrunNoAppendContinuationIsExact
 Test fixture for mdrun exact continuations. More...
 

Functions

void gmx::test::anonymous_namespace{exactcontinuation.cpp}::runTest (TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int maxWarningsTolerated, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare)
 Run grompp for a normal mdrun, the same mdrun stopping part way, doing a continuation, and compare the results.