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gmx::test::anonymous_namespace{periodicactions.cpp} Namespace Reference

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...
 

Function Documentation

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.

Returns
True when a successful comparison was made
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().

Todo:
Test nstlog, nstdhdl, nstxout-compressed
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.

Variable Documentation

PeriodicOutputParameters gmx::test::anonymous_namespace{periodicactions.cpp}::g_basicPeriodicOutputParameters
Initial value:
= {
{ "nstenergy", "0" }, { "nstlog", "0" }, { "nstxout", "0" },
{ "nstvout", "0" }, { "nstfout", "0" }, { "nstxout-compressed", "0" },
{ "nstdhdl", "0" }, { "description", "unknown" }
}

Some common choices of periodic output mdp parameters to simplify defining values for the combinations under test.