minimize.cpp File Reference

#include "gmxpre.h"
#include <cstdio>
#include <filesystem>
#include <map>
#include <memory>
#include <string>
#include <tuple>
#include <unordered_map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/options/filenameoption.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/cmdlinetest.h"
#include "testutils/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "moduletest.h"

Include dependency graph for minimize.cpp:

Description

Tests for the energy minimization functionality.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
class	gmx::test::anonymous_namespace{minimize.cpp}::EnergyMinimizationTest
	Test fixture base for energy minimizaiton. More...

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