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

Classes

class  SimpleMdrunTest
 Test fixture base for simple mdrun systems. More...
 

Typedefs

using MdpField = MdpFieldValues::value_type
 Helper type.
 

Variables

std::unordered_map
< std::string,
FloatingPointTolerance
energyToleranceForSystem_g
 Database of enerngy tolerances for MD integrator on the various systems. More...
 
std::unordered_map
< std::string,
FloatingPointTolerance
pressureToleranceForSystem_g
 Database of pressure tolerances for MD integrator on the various systems. More...
 
std::vector< std::string > systemsToTest_g = { "angles1" }
 Containers of systems to test.
 
std::vector< std::string > md_g = { "md", "md-vv" }
 

Variable Documentation

std::unordered_map<std::string, FloatingPointTolerance> gmx::test::anonymous_namespace{simple_mdrun.cpp}::energyToleranceForSystem_g
Initial value:
= {
{ { "angles1", relativeToleranceAsFloatingPoint(1, 1e-4) } }
}
FloatingPointTolerance relativeToleranceAsFloatingPoint(double magnitude, double tolerance)
Creates a tolerance that allows a difference in two compared values that is relative to the given mag...

Database of enerngy tolerances for MD integrator on the various systems.

std::unordered_map<std::string, FloatingPointTolerance> gmx::test::anonymous_namespace{simple_mdrun.cpp}::pressureToleranceForSystem_g
Initial value:
= {
{ { "angles1", relativeToleranceAsFloatingPoint(1, 1e-4) } }
}
FloatingPointTolerance relativeToleranceAsFloatingPoint(double magnitude, double tolerance)
Creates a tolerance that allows a difference in two compared values that is relative to the given mag...

Database of pressure tolerances for MD integrator on the various systems.