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37 * Tests for QMMMForceProvider class for QMMM MDModule
39 * \author Dmitry Morozov <dmitry.morozov@jyu.fi>
40 * \ingroup module_applied_forces
44 #include "gromacs/applied_forces/qmmm/qmmmforceprovider.h"
48 #include <gtest/gtest.h>
50 #include "gromacs/domdec/localatomsetmanager.h"
51 #include "gromacs/fileio/confio.h"
52 #include "gromacs/gmxpreprocess/grompp.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/pbcutil/pbc.h"
55 #include "gromacs/topology/mtop_lookup.h"
56 #include "gromacs/topology/mtop_util.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/arrayref.h"
59 #include "gromacs/utility/path.h"
60 #include "gromacs/utility/textwriter.h"
61 #include "testutils/cmdlinetest.h"
62 #include "testutils/refdata.h"
63 #include "testutils/testasserts.h"
64 #include "testutils/testfilemanager.h"
69 class QMMMForceProviderTest : public ::testing::Test
72 void setDefaultParameters()
74 parameters_.active_ = true;
75 std::vector<gmx::index> qmIndicies = { 0, 1, 2 };
76 std::vector<gmx::index> mmIndicies = { 3, 4, 5 };
77 LocalAtomSet set1 = atomSetManager_.add(ArrayRef<const gmx::index>(qmIndicies));
78 LocalAtomSet set2 = atomSetManager_.add(ArrayRef<const gmx::index>(mmIndicies));
79 qmAtomSet_ = std::make_unique<LocalAtomSet>(set1);
80 mmAtomSet_ = std::make_unique<LocalAtomSet>(set2);
84 QMMMParameters parameters_;
85 LocalAtomSetManager atomSetManager_;
86 std::unique_ptr<LocalAtomSet> qmAtomSet_;
87 std::unique_ptr<LocalAtomSet> mmAtomSet_;
92 TEST_F(QMMMForceProviderTest, CanConstructOrNot)
94 setDefaultParameters();
96 // GMX_CP2K is defined in CMakeList.txt trough set_source_files_properties()
99 // if libcp2k linked then we do not expect throws
100 EXPECT_NO_THROW(QMMMForceProvider forceProvider(
101 parameters_, *qmAtomSet_, *mmAtomSet_, pbcType_, logger_));
105 // if libcp2k not linked then we expect throw from constructor
106 EXPECT_ANY_THROW(QMMMForceProvider forceProvider(
107 parameters_, *qmAtomSet_, *mmAtomSet_, pbcType_, logger_));