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

Classes

class  EnergyMinimizationTest
 Test fixture base for energy minimizaiton. More...
 

Variables

std::unordered_map
< std::string,
FloatingPointTolerance
potentialEnergyToleranceForSystem_g
 Database of empirical tolerances for EM integrators on the various systems. More...
 
std::vector< std::string > unconstrainedSystemsToTest_g
 Containers of systems and integrators to test. More...
 
std::vector< std::string > minimizersToTest_g = { "steep", "cg", "l-bfgs" }
 
std::vector< std::string > constrainedSystemsToTest_g
 
std::vector< std::string > minimizersToTestWithConstraints_g = { "steep", "cg" }
 

Variable Documentation

std::vector<std::string> gmx::test::anonymous_namespace{minimize.cpp}::constrainedSystemsToTest_g
Initial value:
= { "tip3p5", "glycine_vacuo",
"alanine_vsite_vacuo" }
std::unordered_map<std::string, FloatingPointTolerance> gmx::test::anonymous_namespace{minimize.cpp}::potentialEnergyToleranceForSystem_g
Initial value:
= {
{ { "argon12", relativeToleranceAsPrecisionDependentUlp(-1, 10, 200) },
{ "tip3p5", relativeToleranceAsPrecisionDependentUlp(-50, 200, 3800) },
{ "glycine_vacuo", relativeToleranceAsPrecisionDependentUlp(1000, 100, 100) },
{ "alanine_vsite_vacuo", relativeToleranceAsPrecisionDependentUlp(-160, 150, 400) },
{ "glycine_no_constraints_vacuo", relativeToleranceAsPrecisionDependentUlp(2000, 100, 100) } }
}
static FloatingPointTolerance relativeToleranceAsPrecisionDependentUlp(double magnitude, uint64_t singleUlpDiff, uint64_t doubleUlpDiff)
Creates a tolerance that allows a precision-dependent relative difference in a complex computation...
Definition: testasserts.h:506

Database of empirical tolerances for EM integrators on the various systems.

std::vector<std::string> gmx::test::anonymous_namespace{minimize.cpp}::unconstrainedSystemsToTest_g
Initial value:
= { "argon12",
"glycine_no_constraints_vacuo" }

Containers of systems and integrators to test.