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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() : nb_({}, {}) { open_symtab(&symtab_); }
63 int addType(const char* name, int bondAtomType, int atomNumber)
65 return atypes_.addType(&symtab_, atom_, name, nb_, bondAtomType, atomNumber);
68 ~PreprocessingAtomTypesTest() override { done_symtab(&symtab_); }
71 PreprocessingAtomTypes atypes_;
74 InteractionOfType nb_;
77 TEST_F(PreprocessingAtomTypesTest, EmptyOnCreate)
79 EXPECT_EQ(atypes_.size(), 0);
82 TEST_F(PreprocessingAtomTypesTest, IndexOutOfRangeInvalid)
84 EXPECT_FALSE(atypes_.isSet(-1));
85 EXPECT_FALSE(atypes_.isSet(0));
88 TEST_F(PreprocessingAtomTypesTest, AddTypeWorks)
90 EXPECT_EQ(addType("Foo", 1, 2), 0);
91 EXPECT_TRUE(atypes_.isSet(0));
92 EXPECT_EQ(atypes_.size(), 1);
95 TEST_F(PreprocessingAtomTypesTest, AddMultipleTypesWorks)
97 EXPECT_EQ(addType("Foo", 1, 2), 0);
98 EXPECT_TRUE(atypes_.isSet(0));
99 EXPECT_EQ(atypes_.size(), 1);
100 EXPECT_EQ(addType("Bar", 3, 4), 1);
101 EXPECT_TRUE(atypes_.isSet(1));
102 EXPECT_EQ(atypes_.size(), 2);
105 TEST_F(PreprocessingAtomTypesTest, CannotAddDuplicateEntry)
107 EXPECT_EQ(addType("Foo", 1, 2), 0);
108 EXPECT_TRUE(atypes_.isSet(0));
109 EXPECT_EQ(atypes_.size(), 1);
110 EXPECT_EQ(addType("Bar", 3, 4), 1);
111 EXPECT_TRUE(atypes_.isSet(1));
112 EXPECT_EQ(atypes_.size(), 2);
113 EXPECT_EQ(addType("Foo", 1, 2), 0);
114 EXPECT_FALSE(atypes_.isSet(3));
115 EXPECT_EQ(atypes_.size(), 2);
118 TEST_F(PreprocessingAtomTypesTest, CorrectNameFound)
120 EXPECT_EQ(addType("Foo", 1, 2), 0);
121 EXPECT_EQ(atypes_.atomTypeFromName("Foo"), 0);
124 TEST_F(PreprocessingAtomTypesTest, WrongNameNotFound)
126 EXPECT_EQ(addType("Foo", 1, 2), 0);
127 EXPECT_EQ(atypes_.atomTypeFromName("Bar"), NOTSET);
130 TEST_F(PreprocessingAtomTypesTest, CorrectNameFromTypeNumber)
132 EXPECT_EQ(addType("Foo", 1, 2), 0);
133 EXPECT_EQ(addType("Bar", 3, 4), 1);
134 EXPECT_STREQ(atypes_.atomNameFromAtomType(0), "Foo");
135 EXPECT_STREQ(atypes_.atomNameFromAtomType(1), "Bar");
138 TEST_F(PreprocessingAtomTypesTest, NoNameFromIncorrectTypeNumber)
140 EXPECT_EQ(atypes_.atomNameFromAtomType(-1), nullptr);