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Typedefs | Functions
simulatorcomparison.h File Reference
#include <string>
#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)