Gromacs  2021.5
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simulatorcomparison.cpp File Reference
#include "gmxpre.h"
#include "simulatorcomparison.h"
#include "gromacs/trajectory/energyframe.h"
#include "energyreader.h"
#include "mdruncomparison.h"
#include "moduletest.h"
#include "trajectoryreader.h"
+ Include dependency graph for simulatorcomparison.cpp:

Description

Helper functions 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

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)