GCC Code Coverage Report

Line	Branch	Exec	Source
1			// ./tests/catch2-tests [section] -s
2
3
4			/////////////////////// Stdlib includes
5			#include <cassert>
6
7			/////////////////////// Qt includes
8			#include <QDebug>
9			#include <QString>
10			#include <QDir>
11
12
13			/////////////////////// IsoSpec
14			#include <IsoSpec++/isoSpec++.h>
15			#include <IsoSpec++/element_tables.h>
16
17
18			/////////////////////// Catch2 includes
19			#include <catch2/catch_test_macros.hpp>
20			#include <catch2/matchers/catch_matchers_floating_point.hpp>
21
22
23			/////////////////////// Local includes
24			#include "tests-config.h"
25			#include <libXpertMass/PolChemDef.hpp>
26			#include <libXpertMass/Formula.hpp>
27			#include <libXpertMass/Ionizable.hpp>
28
29			namespace MsXpS
30			{
31
32			namespace libXpertMass
33			{
34			// Start by creating the polymer chemistry definition environment.
35
36			PolChemDefSpec pol_chem_def_spec;
37			PolChemDef pol_chem_def;
38			PolChemDefSPtr pol_chem_def_csp = nullptr;
39
40			// We use polymer chemistry definitions copied to the
41			// tests/data/polymer-chemistry-definitions directory.
42			QString test_pol_chem_defs_dir =
43			QString("%1/polymer-chemistry-definitions").arg(TESTS_INPUT_DIR);
44
45			QString pol_chem_def_name = "protein-1-letter";
46			QString pol_chem_def_file_base_name = QString("%1.xml").arg(pol_chem_def_name);
47
48			// Relative is to one of the polChemDefs directory (in system or user
49			// directory)
50			QString pol_chem_def_relative_dir_path = "protein-1-letter";
51
52			QString pol_chem_def_relative_file_path = QString("%1/%2")
53			.arg(pol_chem_def_relative_dir_path)
54			.arg(pol_chem_def_file_base_name);
55
56			QString pol_chem_def_absolute_dir_path = QString("%1/%2")
57			.arg(test_pol_chem_defs_dir)
58			.arg(pol_chem_def_relative_dir_path);
59
60			QString pol_chem_def_absolute_file_path = QString("%1/%2")
61			.arg(pol_chem_def_absolute_dir_path)
62			.arg(pol_chem_def_file_base_name);
63
64			Ponderable apomyoglobin(16940.96501, 16951.35787);
65			Ponderable h1_apomyoglobin(16941.97283, 16952.36582);
66			Ponderable mg2_apomyoglobin(16988.9350934, 16999.9680619);
67
68			IonizeRule ionize_rule_h1(Formula("+H"), 1, 1);
69			IonizeRule ionize_rule_2mg(Formula("+Mg"), 2, 2);
70
71
72		32	SCENARIO("Ionizable_s use IonizeRule_s that can be validated or not")
73			{
74		32	pol_chem_def.setName(pol_chem_def_name);
75		32	pol_chem_def.setXmlDataFilePath(pol_chem_def_absolute_file_path);
76
77		32	pol_chem_def_spec.setName(pol_chem_def_name);
78		32	pol_chem_def_spec.setFilePath(pol_chem_def_relative_file_path);
79
80	1/2 ✓ Branch 1 taken 32 times. ✗ Branch 2 not taken.	32	pol_chem_def_csp = std::make_shared<PolChemDef>(pol_chem_def);
81
82	5/14 ✓ Branch 4 taken 32 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 32 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 32 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 32 times. ✗ Branch 14 not taken. ✓ Branch 17 taken 32 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	32	REQUIRE(pol_chem_def_csp != nullptr);
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84
85	1/2 ✓ Branch 3 taken 32 times. ✗ Branch 4 not taken.	32	std::size_t isotope_count = PolChemDef::loadIsotopicData(pol_chem_def_csp);
86	5/14 ✓ Branch 4 taken 32 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 32 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 32 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 32 times. ✗ Branch 14 not taken. ✓ Branch 17 taken 32 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	32	REQUIRE(isotope_count == 288);
87
88	1/2 ✓ Branch 2 taken 32 times. ✗ Branch 3 not taken.	32	bool result = PolChemDef::renderXmlPolChemDefFile(pol_chem_def_csp);
89	5/14 ✓ Branch 4 taken 32 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 32 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 32 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 32 times. ✗ Branch 14 not taken. ✓ Branch 17 taken 32 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	32	REQUIRE(result == true);
90
91	6/16 ✓ Branch 4 taken 32 times. ✗ Branch 5 not taken. ✓ Branch 8 taken 32 times. ✗ Branch 9 not taken. ✓ Branch 11 taken 32 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 32 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 32 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 32 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	32	REQUIRE(pol_chem_def_csp->codeLength() == 1);
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97
98
99	8/14 ✓ Branch 1 taken 32 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 32 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 32 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 32 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 32 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 32 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 28 times.	32	GIVEN("An unvalidated (z1,level1, +H) IonizeRule")
100			{
101	7/14 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 4 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken.	4	WHEN("Ionizable construction says 'ionization status = false'")
102			{
103			Ionizable ionizable_1 = Ionizable(pol_chem_def_csp,
104			"test_ionizable",
105			apomyoglobin,
106			ionize_rule_h1,
107	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 5 taken 4 times. ✗ Branch 6 not taken.	4	/* is ionized */ false);
108
109	7/14 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 4 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken.	4	THEN(
110			"The unvalidated IonizeRule set as member datum is not checked for "
111			"validity")
112			{
113	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(ionizable_1.getPolChemDefCstSPtr() == pol_chem_def_csp);
114
115	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(ionizable_1.mono(),
116			Catch::Matchers::WithinAbs(apomyoglobin.mono(), 0.000001));
117	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(ionizable_1.avg(),
118			Catch::Matchers::WithinAbs(apomyoglobin.avg(), 0.000001));
119
120	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 20 taken 4 times. ✗ Branch 21 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken.	4	REQUIRE((*ionizable_1.ionizeRule()) == ionize_rule_h1);
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123
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125
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127			"The Ionizable does validate successfully because its status is "
128			"non-ionized")
129			{
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131		4	}
132		4	}
133		8	}
134		32	}
135
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137			{
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139			true);
140
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142			"Ionizable construction says 'ionization status = false' and Ponderable "
143			"masses are Mr")
144			{
145			Ionizable ionizable_1 = Ionizable(pol_chem_def_csp,
146			"test_ionizable",
147			apomyoglobin,
148			ionize_rule_h1,
149	2/4 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ Branch 5 taken 12 times. ✗ Branch 6 not taken.	12	/* is ionized */ false);
150
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152			"The IonizeRule is set as member datum, is not checked for validity "
153			"and the Ionizable is not ionized: charge is reported as 0")
154			{
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156			Catch::Matchers::WithinAbs(apomyoglobin.mono(), 0.000001));
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158			Catch::Matchers::WithinAbs(apomyoglobin.avg(), 0.000001));
159
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163
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165		12	}
166
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168			{
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170
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172			{
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174
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176			ionizable_1.mono(),
177			Catch::Matchers::WithinAbs(h1_apomyoglobin.mono(), 0.00001));
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179			ionizable_1.avg(),
180			Catch::Matchers::WithinAbs(h1_apomyoglobin.avg(), 0.00001));
181
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185
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187
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189			{
190	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	Ionizable ionizable_2(ionizable_1);
191
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193			{
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195			ionizable_2.getPolChemDefCstSPtr());
196	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(ionizable_1.mono() == ionizable_2.mono());
197	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(ionizable_1.avg() == ionizable_2.avg());
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199	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(ionizable_1.ionizeRule() == ionizable_2.ionizeRule());
200
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202		4	}
203		12	}
204
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206			"The Ionizable is explicitely deionized using the member "
207			"IonizeRule")
208			{
209	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 20 taken 4 times. ✗ Branch 21 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken.	4	REQUIRE(ionizable_1.deionize() == 1);
210
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212			"The member data are updated with masses now reporting Mr and "
213			"charge is 0")
214			{
215	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(ionizable_1.getPolChemDefCstSPtr() == pol_chem_def_csp);
216
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218			ionizable_1.mono(),
219			Catch::Matchers::WithinAbs(apomyoglobin.mono(), 0.00001));
220	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(
221			ionizable_1.avg(),
222			Catch::Matchers::WithinAbs(apomyoglobin.avg(), 0.00001));
223
224	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 20 taken 4 times. ✗ Branch 21 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken.	4	REQUIRE((*ionizable_1.ionizeRule()) == ionize_rule_h1);
225	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(ionizable_1.ionizeRule()->isValid() == true);
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227
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229
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231		4	}
232		8	}
233		8	}
234		12	}
235		24	}
236		32	}
237
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239			{
240	7/18 ✓ Branch 4 taken 16 times. ✗ Branch 5 not taken. ✓ Branch 8 taken 16 times. ✗ Branch 9 not taken. ✓ Branch 12 taken 16 times. ✗ Branch 13 not taken. ✓ Branch 15 taken 16 times. ✗ Branch 16 not taken. ✓ Branch 18 taken 16 times. ✗ Branch 19 not taken. ✓ Branch 21 taken 16 times. ✗ Branch 22 not taken. ✓ Branch 27 taken 16 times. ✗ Branch 28 not taken. ✗ Branch 35 not taken. ✗ Branch 36 not taken. ✗ Branch 38 not taken. ✗ Branch 39 not taken.	16	REQUIRE(ionize_rule_h1.validate(pol_chem_def_csp->getIsotopicDataSPtr()) ==
241			true);
242
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244			{
245			Ionizable ionizable_1 = Ionizable(pol_chem_def_csp,
246			"test_ionizable",
247			h1_apomyoglobin,
248			ionize_rule_h1,
249	2/4 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken. ✓ Branch 5 taken 16 times. ✗ Branch 6 not taken.	16	/* is ionized */ true);
250
251	8/14 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 16 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 16 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 16 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 16 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 16 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 12 times. ✓ Branch 24 taken 4 times.	16	THEN(
252			"The validated IonizeRule set as member datum is checked for "
253			"validity")
254			{
255	7/18 ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 12 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 12 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 12 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 12 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 12 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 12 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	12	REQUIRE_THAT(
256			ionizable_1.mono(),
257			Catch::Matchers::WithinAbs(h1_apomyoglobin.mono(), 0.000001));
258	7/18 ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 12 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 12 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 12 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 12 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 12 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 12 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	12	REQUIRE_THAT(
259			ionizable_1.avg(),
260			Catch::Matchers::WithinAbs(h1_apomyoglobin.avg(), 0.000001));
261
262	6/16 ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 12 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 12 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 12 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 12 times. ✗ Branch 17 not taken. ✓ Branch 20 taken 12 times. ✗ Branch 21 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken.	12	REQUIRE((*ionizable_1.ionizeRule()) == ionize_rule_h1);
263	7/18 ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 12 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 12 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 12 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 12 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 12 times. ✗ Branch 20 not taken. ✓ Branch 23 taken 12 times. ✗ Branch 24 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	12	REQUIRE(ionizable_1.ionizeRule()->isValid() == true);
264	6/16 ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 12 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 12 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 12 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 12 times. ✗ Branch 17 not taken. ✓ Branch 20 taken 12 times. ✗ Branch 21 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken.	12	REQUIRE(ionizable_1.charge() == 1);
265
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267			"The molecular Mr mass can be asked for mono and avg mass types")
268			{
269	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(
270			ionizable_1.molecularMass(MassType::MASS_MONO),
271			Catch::Matchers::WithinAbs(apomyoglobin.mono(), 0.00001));
272
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274			Catch::Matchers::WithinAbs(apomyoglobin.avg(), 0.00001));
275		12	}
276
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278			{
279	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	QString output_string = ionizable_1.toString();
280			QString expected_string =
281	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	QString("Formula: %1 - charge: %2 -- level: %3\n")
282	3/6 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken.	8	.arg(ionizable_1.ionizeRule()->formula())
283	3/6 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken.	8	.arg(ionizable_1.ionizeRule()->charge())
284	3/6 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken.	4	.arg(ionizable_1.ionizeRule()->level());
285	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	expected_string += QString("%1-%2\n")
286	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken.	8	.arg(ionizable_1.mono(), 0, 'f', 6)
287	3/6 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken.	4	.arg(ionizable_1.avg(), 0, 'f', 6);
288	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	expected_string += "ionized\n";
289
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291		16	}
292
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294			"A new Ionizable may be constructed using the assignment operator=()")
295			{
296			Ionizable ionizable_3(pol_chem_def_csp,
297			"assignment_test_ionizable",
298			h1_apomyoglobin,
299			ionize_rule_h1,
300	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 5 taken 4 times. ✗ Branch 6 not taken.	4	/* is ionized */ true);
301	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	ionizable_3 = ionizable_1;
302
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305		16	}
306		16	}
307
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309			"That ionized Ionizable is reionized with another validated "
310			"IonizeRule")
311			{
312	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 8 taken 4 times. ✗ Branch 9 not taken. ✓ Branch 12 taken 4 times. ✗ Branch 13 not taken. ✓ Branch 15 taken 4 times. ✗ Branch 16 not taken. ✓ Branch 18 taken 4 times. ✗ Branch 19 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✓ Branch 27 taken 4 times. ✗ Branch 28 not taken. ✗ Branch 35 not taken. ✗ Branch 36 not taken. ✗ Branch 38 not taken. ✗ Branch 39 not taken.	4	REQUIRE(ionize_rule_2mg.validate(
313			pol_chem_def_csp->getIsotopicDataSPtr()) == true);
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315
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317			"The Ionizable's member data are updated, with masses reported as "
318			"m/z")
319			{
320	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(
321			ionizable_1.mono(),
322			Catch::Matchers::WithinAbs(mg2_apomyoglobin.mono() / 4, 0.00001));
323	7/18 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 4 times. ✗ Branch 11 not taken. ✓ Branch 13 taken 4 times. ✗ Branch 14 not taken. ✓ Branch 16 taken 4 times. ✗ Branch 17 not taken. ✓ Branch 19 taken 4 times. ✗ Branch 20 not taken. ✓ Branch 24 taken 4 times. ✗ Branch 25 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken. ✗ Branch 34 not taken. ✗ Branch 35 not taken.	4	REQUIRE_THAT(
324			ionizable_1.avg(),
325			Catch::Matchers::WithinAbs(mg2_apomyoglobin.avg() / 4, 0.00001));
326
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330		4	}
331		16	}
332		32	}
333		32	}
334		32	}
335
336			} // namespace libXpertMass
337			} // namespace MsXpS
338