Gromacs
2020.4
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#include "gmxpre.h"
#include "config.h"
#include <tuple>
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "moduletest.h"
Tests to verify that a simulator that only does some actions periodically produces the expected results.
Classes | |
struct | gmx::test::anonymous_namespace{periodicactions.cpp}::ReferenceFileNames |
Helper type of output file names for the reference mdrun call. More... | |
class | gmx::test::anonymous_namespace{periodicactions.cpp}::PeriodicActionsTest |
Test fixture base for comparing a simulator with one that does everything every step. More... | |
Typedefs | |
using | gmx::test::anonymous_namespace{periodicactions.cpp}::PropagationParameters = MdpFieldValues |
Mdp parameters that determine the manner of simulation propagation. | |
using | gmx::test::anonymous_namespace{periodicactions.cpp}::PeriodicOutputParameters = MdpFieldValues |
Mdp parameters that should only affect the observations, not the simulation propagation. | |
using | gmx::test::anonymous_namespace{periodicactions.cpp}::OutputParameterGeneratorFunction ) = std::vector< PeriodicOutputParameters >(*)( |
Function type to produce sets of .mdp parameters for testing periodic output. | |
Functions | |
template<typename Reader , typename Comparator > | |
bool | gmx::test::anonymous_namespace{periodicactions.cpp}::compareFrames (Reader referenceFrameReader, Reader testFrameReader, const Comparator &comparator) |
Compare the next frame returned by testFrameReader with the matching frame from referenceTestReader using comparator . More... | |
std::vector < PeriodicOutputParameters > | gmx::test::anonymous_namespace{periodicactions.cpp}::outputParameters () |
Return vector of mdp parameter sets to test. More... | |
std::vector < PropagationParameters > | gmx::test::anonymous_namespace{periodicactions.cpp}::simplePropagationParameters () |
Returns sets of simple simulation propagators. | |
std::vector < PropagationParameters > | gmx::test::anonymous_namespace{periodicactions.cpp}::propagationParametersWithCoupling () |
Returns sets of simulation propagators including coupling. More... | |
std::vector < PropagationParameters > | gmx::test::anonymous_namespace{periodicactions.cpp}::propagationParametersWithConstraints () |
Returns sets of simulation propagators including coupling. More... | |
Variables | |
PeriodicOutputParameters | gmx::test::anonymous_namespace{periodicactions.cpp}::g_basicPeriodicOutputParameters |
Some common choices of periodic output mdp parameters to simplify defining values for the combinations under test. More... | |