GCC Code Coverage Report


./
File: tests/test_IonizeRule.cpp
Date: 2024-08-24 11:26:06
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Functions:
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Line Branch Exec Source
1 // ./tests/catch2-tests [section] -s
2
3
4 /////////////////////// Qt includes
5 #include <QDebug>
6 #include <QString>
7 #include <QDir>
8
9
10 /////////////////////// IsoSpec
11 #include <IsoSpec++/isoSpec++.h>
12 #include <IsoSpec++/element_tables.h>
13
14
15 /////////////////////// Catch2 includes
16 #include <catch2/catch_test_macros.hpp>
17 #include <catch2/matchers/catch_matchers_floating_point.hpp>
18
19
20 /////////////////////// Local includes
21 #include "tests-config.h"
22 #include <libXpertMass/PolChemDef.hpp>
23 #include <libXpertMass/Formula.hpp>
24 #include <libXpertMass/IonizeRule.hpp>
25 #include <libXpertMass/IsotopicDataLibraryHandler.hpp>
26
27 namespace MsXpS
28 {
29
30 namespace libXpertMass
31 {
32
33 28 SCENARIO("An IonizeRule is used to attach charges to chemical entities")
34 {
35
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28 GIVEN("Construction of an empty IonizeRule")
37 {
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28 IonizeRule ionize_rule_1;
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28 THEN("The member data are set to 0 and the IonizeRule is *not* valid")
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4 REQUIRE(ionize_rule_1.formula().toStdString() == "");
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4 REQUIRE(ionize_rule_1.charge() == 0);
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4 REQUIRE(ionize_rule_1.level() == 0);
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4 REQUIRE(ionize_rule_1.isValid() == false);
46 28 }
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28 AND_GIVEN("Setting MALDI-type ionization")
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24 ionize_rule_1.setFormula("\"Protonation\"+H");
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24 ionize_rule_1.setCharge(1);
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24 ionize_rule_1.setLevel(1);
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24 THEN("Member data are updated accordingly")
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4 REQUIRE(ionize_rule_1.formula().toStdString() == "\"Protonation\"+H");
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4 REQUIRE(ionize_rule_1.charge() == 1);
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4 REQUIRE(ionize_rule_1.level() == 1);
59 24 }
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24 GIVEN(
62 "Construction of a new copy of that IonizeRule by the copy constructor")
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8 IonizeRule ionize_rule_2(ionize_rule_1);
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8 THEN("The members should be identical to the former IonizeRule")
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4 REQUIRE(ionize_rule_2.formula().toStdString() == "\"Protonation\"+H");
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4 REQUIRE(ionize_rule_2.charge() == 1);
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4 REQUIRE(ionize_rule_2.level() == 1);
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8 AND_THEN("Checking for (in)equality should work")
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4 REQUIRE(ionize_rule_1 == ionize_rule_2);
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4 REQUIRE_FALSE(ionize_rule_1 != ionize_rule_2);
77 8 }
78 32 }
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24 AND_GIVEN("Construction of a new copy of that IonizeRule by assignment")
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8 IonizeRule ionize_rule_3 = ionize_rule_1;
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8 THEN("The members should be identical to the former IonizeRule")
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4 REQUIRE(ionize_rule_3.formula().toStdString() == "\"Protonation\"+H");
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4 REQUIRE(ionize_rule_3.charge() == 1);
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4 REQUIRE(ionize_rule_3.level() == 1);
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8 AND_THEN("Checking for (in)equality should work")
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4 REQUIRE(ionize_rule_1 == ionize_rule_3);
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4 REQUIRE_FALSE(ionize_rule_1 != ionize_rule_3);
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24 WHEN("The IonizeRule is constructed and initialized it is not valid")
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4 THEN("That is tested")
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4 REQUIRE(ionize_rule_1.isValid() == false);
103 4 }
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106 56 }
107 28 }
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110 20 SCENARIO(
111 "An IonizeRule correctly initialized should validate against reference "
112 "IsotopicData")
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20 IonizeRule ionize_rule_1;
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20 GIVEN("An empty IonizeRule")
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20 IonizeRule ionize_rule_1;
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20 WHEN("That IonizeRule is initialized")
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20 ionize_rule_1.setFormula("\"Protonation\"+H");
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20 ionize_rule_1.setCharge(1);
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20 ionize_rule_1.setLevel(1);
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20 THEN("Its member data are updated")
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4 REQUIRE(ionize_rule_1.formula().toStdString() == "\"Protonation\"+H");
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4 REQUIRE(ionize_rule_1.charge() == 1);
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4 REQUIRE(ionize_rule_1.level() == 1);
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20 AND_THEN("That does not mean that the IonizeRule is valid")
134 {
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4 REQUIRE(ionize_rule_1.isValid() == false);
136 20 }
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20 AND_WHEN("The IonizeRule is validated against reference IsotopicData")
139 {
140
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4 IsotopicDataLibraryHandler iso_data_lib_handler;
141
142 4 std::size_t non_isotope_skipped_items = 0;
143 std::size_t loaded_isotope_count =
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4 iso_data_lib_handler.loadData(non_isotope_skipped_items);
145
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4 REQUIRE(loaded_isotope_count == 288);
147
148 bool result =
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4 ionize_rule_1.validate(iso_data_lib_handler.getIsotopicData());
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4 THEN("The validation should succeed")
152 {
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4 REQUIRE(result == true);
154 4 }
155 24 }
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20 AND_WHEN("The IonizeRule is output as a string")
158 {
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4 QString output = ionize_rule_1.toString();
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4 THEN("That string is tested")
162 {
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4 REQUIRE(output.toStdString() ==
164 "Formula: \"Protonation\"+H - charge: 1 -- level: 1");
165 4 }
166 24 }
167
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20 AND_WHEN("The IonizeRule is output as an XML element string")
170 {
171 QString *output_xml_p =
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4 ionize_rule_1.formatXmlIonizeRuleElement(0, " ");
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4 QString theoretically_expected = "";
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4 theoretically_expected += "<ionizerule>\n";
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4 theoretically_expected += " <formula>\"Protonation\"+H</formula>\n";
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4 theoretically_expected += " <charge>1</charge>\n";
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4 theoretically_expected += " <level>1</level>\n";
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4 theoretically_expected += "</ionizerule>\n";
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4 REQUIRE(output_xml_p->toStdString() ==
182 theoretically_expected.toStdString());
183 24 }
184 20 }
185 40 }
186 20 }
187
188
189 } // namespace libXpertMass
190 } // namespace MsXpS
191