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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 = { "argon12", "glycine_no_constraints_vacuo" }
 Containers of systems and integrators to test.
 
std::vector< std::string > minimizersToTest_g = { "steep", "cg", "l-bfgs" }
 
std::vector< std::string > constrainedSystemsToTest_g = { "spc5", "glycine_vacuo", "alanine_vsite_vacuo" }
 
std::vector< std::string > minimizersToTestWithConstraints_g = { "steep", "cg" }
 

Variable Documentation

std::unordered_map<std::string, FloatingPointTolerance> gmx::test::anonymous_namespace{minimize.cpp}::potentialEnergyToleranceForSystem_g
Initial value:
=
{{
{
"argon12",
},
{
"spc5",
},
{
"glycine_vacuo",
},
{
"alanine_vsite_vacuo",
},
{
"glycine_no_constraints_vacuo",
}
}}

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