Gromacs
2024.4
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#include "gmxpre.h"
#include <map>
#include <memory>
#include <string>
#include <tuple>
#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/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "moduletest.h"
Tests for the energy minimization functionality.
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" } |