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37 * Test routines that handle check handling of bond atom types during preprocessing.
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
43 #include "gromacs/gmxpreprocess/gpp_bond_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"
53 class PreprocessingBondAtomTypeTest : public ::testing::Test
56 PreprocessingBondAtomTypeTest() { open_symtab(&symtab_); }
58 int addType(const char* name);
60 ~PreprocessingBondAtomTypeTest() override { done_symtab(&symtab_); }
63 PreprocessingBondAtomType bat_;
67 int PreprocessingBondAtomTypeTest::addType(const char* name)
69 return bat_.addBondAtomType(&symtab_, name);
72 TEST_F(PreprocessingBondAtomTypeTest, EmptyOnCreate)
74 EXPECT_EQ(bat_.size(), 0);
77 TEST_F(PreprocessingBondAtomTypeTest, IndexOutOfRangeInvalid)
79 EXPECT_FALSE(bat_.isSet(-1));
80 EXPECT_FALSE(bat_.isSet(0));
83 TEST_F(PreprocessingBondAtomTypeTest, AddTypeWorks)
85 EXPECT_EQ(addType("Foo"), 0);
86 EXPECT_TRUE(bat_.isSet(0));
87 EXPECT_EQ(bat_.size(), 1);
90 TEST_F(PreprocessingBondAtomTypeTest, AddMultipleTypesWorks)
92 EXPECT_EQ(addType("Foo"), 0);
93 EXPECT_TRUE(bat_.isSet(0));
94 EXPECT_EQ(bat_.size(), 1);
95 EXPECT_EQ(addType("Bar"), 1);
96 EXPECT_TRUE(bat_.isSet(1));
97 EXPECT_EQ(bat_.size(), 2);
100 TEST_F(PreprocessingBondAtomTypeTest, CannotAddDuplicateEntry)
102 EXPECT_EQ(addType("Foo"), 0);
103 EXPECT_TRUE(bat_.isSet(0));
104 EXPECT_EQ(bat_.size(), 1);
105 EXPECT_EQ(addType("Bar"), 1);
106 EXPECT_TRUE(bat_.isSet(1));
107 EXPECT_EQ(bat_.size(), 2);
108 EXPECT_EQ(addType("Foo"), 0);
109 EXPECT_FALSE(bat_.isSet(3));
110 EXPECT_EQ(bat_.size(), 2);
113 TEST_F(PreprocessingBondAtomTypeTest, ReturnsCorrectIndexOnDuplicateType)
115 EXPECT_EQ(addType("Foo"), 0);
116 EXPECT_TRUE(bat_.isSet(0));
117 EXPECT_EQ(bat_.size(), 1);
118 EXPECT_EQ(addType("Bar"), 1);
119 EXPECT_TRUE(bat_.isSet(1));
120 EXPECT_EQ(bat_.size(), 2);
121 EXPECT_EQ(addType("BAT"), 2);
122 EXPECT_TRUE(bat_.isSet(2));
123 EXPECT_EQ(bat_.size(), 3);
124 EXPECT_EQ(addType("Bar"), 1);
125 EXPECT_FALSE(bat_.isSet(4));
126 EXPECT_EQ(bat_.size(), 3);
129 TEST_F(PreprocessingBondAtomTypeTest, CorrectNameFound)
131 EXPECT_EQ(addType("Foo"), 0);
132 EXPECT_EQ(bat_.bondAtomTypeFromName("Foo"), 0);
135 TEST_F(PreprocessingBondAtomTypeTest, WrongNameNotFound)
137 EXPECT_EQ(addType("Foo"), 0);
138 EXPECT_FALSE(bat_.bondAtomTypeFromName("Bar").has_value());
141 TEST_F(PreprocessingBondAtomTypeTest, CorrectNameFromTypeNumber)
143 EXPECT_EQ(addType("Foo"), 0);
144 EXPECT_EQ(addType("Bar"), 1);
145 EXPECT_STREQ(*bat_.atomNameFromBondAtomType(0), "Foo");
146 EXPECT_STREQ(*bat_.atomNameFromBondAtomType(1), "Bar");
149 TEST_F(PreprocessingBondAtomTypeTest, NoNameFromIncorrectTypeNumber)
151 EXPECT_FALSE(bat_.atomNameFromBondAtomType(-1).has_value());