simulatorcomparison.h File Reference

#include <string>
#include <tuple>
#include <vector>
#include "comparison_helpers.h"
#include "energycomparison.h"
#include "trajectorycomparison.h"

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Description

Helper classes for tests that compare the results of equivalent simulation runs. Currently used for the rerun and the simulator tests.

Author

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

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Typedefs
typedef std::tuple < std::string, std::string >	gmx::test::SimulationOptionTuple

Functions
void	gmx::test::runGrompp (SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options)
void	gmx::test::runMdrun (SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options)
void	gmx::test::compareEnergies (const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames)
void	gmx::test::compareTrajectories (const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison)