Gromacs
2022-beta1
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Classes | |
struct | ReferenceFileNames |
Helper type of output file names for the reference mdrun call. More... | |
class | PeriodicActionsTest |
Test fixture base for comparing a simulator with one that does everything every step. More... | |
Typedefs | |
using | PropagationParameters = MdpFieldValues |
Mdp parameters that determine the manner of simulation propagation. | |
using | PeriodicOutputParameters = MdpFieldValues |
Mdp parameters that should only affect the observations, not the simulation propagation. | |
using | OutputParameterGeneratorFunction ) = std::vector< PeriodicOutputParameters >(*)( |
Function type to produce sets of .mdp parameters for testing periodic output. | |
Functions | |
template<typename Reader , typename Comparator > | |
bool | 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 > | outputParameters () |
Return vector of mdp parameter sets to test. More... | |
std::vector < PropagationParameters > | simplePropagationParameters () |
Returns sets of simple simulation propagators. | |
std::vector < PropagationParameters > | propagationParametersWithCoupling () |
Returns sets of simulation propagators including coupling. More... | |
std::vector < PropagationParameters > | propagationParametersWithConstraints () |
Returns sets of simulation propagators including coupling. More... | |
Variables | |
PeriodicOutputParameters | g_basicPeriodicOutputParameters |
Some common choices of periodic output mdp parameters to simplify defining values for the combinations under test. More... | |
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
.
std::vector<PeriodicOutputParameters> gmx::test::anonymous_namespace{periodicactions.cpp}::outputParameters | ( | ) |
Return vector of mdp parameter sets to test.
These are constructed to observe the mdp parameter choices that only affect when output is written agree with those that were written from a reference run where output was done every step. The numbers are chosen in the context of the defaults in prepareDefaultMdpFieldValues().
std::vector<PropagationParameters> gmx::test::anonymous_namespace{periodicactions.cpp}::propagationParametersWithConstraints | ( | ) |
Returns sets of simulation propagators including coupling.
These are chosen to cover the commonly used space of propagation algorithms on systems with constraints.
std::vector<PropagationParameters> gmx::test::anonymous_namespace{periodicactions.cpp}::propagationParametersWithCoupling | ( | ) |
Returns sets of simulation propagators including coupling.
These are chosen to cover the commonly used space of propagation algorithms togther with the perdiods between their actions. The periods tested are chosen to be mutually co-prime and distinct from the pair search and user output period (4), so that over the duration of a short simulation many kinds of simulation step behavior are tested.
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.