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) } }
}

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.