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37 * Test routines that handle check handling of atom types during preprocessing.
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
43 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
45 #include <gtest/gtest.h>
47 #include "gromacs/gmxpreprocess/grompp_impl.h"
48 #include "gromacs/gmxpreprocess/notset.h"
49 #include "gromacs/topology/atoms.h"
50 #include "gromacs/topology/symtab.h"
51 #include "gromacs/utility/enumerationhelpers.h"
58 class PreprocessingAtomTypesTest : public ::testing::Test
61 PreprocessingAtomTypesTest() :
64 open_symtab(&symtab_);
67 int addType(const char *name,
71 return atypes_.addType(&symtab_,
79 ~PreprocessingAtomTypesTest() override
81 done_symtab(&symtab_);
84 PreprocessingAtomTypes atypes_;
87 InteractionOfType nb_;
90 TEST_F(PreprocessingAtomTypesTest, EmptyOnCreate)
92 EXPECT_EQ(atypes_.size(), 0);
95 TEST_F(PreprocessingAtomTypesTest, IndexOutOfRangeInvalid)
97 EXPECT_FALSE(atypes_.isSet(-1));
98 EXPECT_FALSE(atypes_.isSet(0));
101 TEST_F(PreprocessingAtomTypesTest, AddTypeWorks)
103 EXPECT_EQ(addType("Foo", 1, 2), 0);
104 EXPECT_TRUE(atypes_.isSet(0));
105 EXPECT_EQ(atypes_.size(), 1);
108 TEST_F(PreprocessingAtomTypesTest, AddMultipleTypesWorks)
110 EXPECT_EQ(addType("Foo", 1, 2), 0);
111 EXPECT_TRUE(atypes_.isSet(0));
112 EXPECT_EQ(atypes_.size(), 1);
113 EXPECT_EQ(addType("Bar", 3, 4), 1);
114 EXPECT_TRUE(atypes_.isSet(1));
115 EXPECT_EQ(atypes_.size(), 2);
118 TEST_F(PreprocessingAtomTypesTest, CannotAddDuplicateEntry)
120 EXPECT_EQ(addType("Foo", 1, 2), 0);
121 EXPECT_TRUE(atypes_.isSet(0));
122 EXPECT_EQ(atypes_.size(), 1);
123 EXPECT_EQ(addType("Bar", 3, 4), 1);
124 EXPECT_TRUE(atypes_.isSet(1));
125 EXPECT_EQ(atypes_.size(), 2);
126 EXPECT_EQ(addType("Foo", 1, 2), 0);
127 EXPECT_FALSE(atypes_.isSet(3));
128 EXPECT_EQ(atypes_.size(), 2);
131 TEST_F(PreprocessingAtomTypesTest, CorrectNameFound)
133 EXPECT_EQ(addType("Foo", 1, 2), 0);
134 EXPECT_EQ(atypes_.atomTypeFromName("Foo"), 0);
137 TEST_F(PreprocessingAtomTypesTest, WrongNameNotFound)
139 EXPECT_EQ(addType("Foo", 1, 2), 0);
140 EXPECT_EQ(atypes_.atomTypeFromName("Bar"), NOTSET);
143 TEST_F(PreprocessingAtomTypesTest, CorrectNameFromTypeNumber)
145 EXPECT_EQ(addType("Foo", 1, 2), 0);
146 EXPECT_EQ(addType("Bar", 3, 4), 1);
147 EXPECT_STREQ(atypes_.atomNameFromAtomType(0), "Foo");
148 EXPECT_STREQ(atypes_.atomNameFromAtomType(1), "Bar");
151 TEST_F(PreprocessingAtomTypesTest, NoNameFromIncorrectTypeNumber)
153 EXPECT_EQ(atypes_.atomNameFromAtomType(-1), nullptr);