GCC Code Coverage Report

Line	Branch	Exec	Source
1			#include <QDebug>
2			#include <QString>
3
4
5			/////////////////////// Stdlib includes
6			#include <vector>
7
8			/////////////////////// Catch2 includes
9			#include <catch2/catch_test_macros.hpp>
10			#include <catch2/matchers/catch_matchers_floating_point.hpp>
11
12
13			/////////////////////// Local includes
14			#include <libXpertMass/IsotopicData.hpp>
15
16
17			namespace MsXpS
18			{
19
20			namespace libXpertMass
21			{
22
23			IsotopicData isotopic_data;
24			std::vector<IsotopeSPtr> isotopes;
25			QString error;
26			std::vector<QString> errors;
27
28			Isotope
29			isotope_c12(6,
30			"carbon",
31			"C",
32			6,
33			12,
34			12.0,
35			0,
36			0.989211941850466902614869013632414862513542175292968750000000,
37			-0.010846671177187771836769591971005866071209311485290527343750,
38			false);
39			IsotopeSPtr isotope_c12_sp = std::make_shared<Isotope>(isotope_c12);
40
41			Isotope
42			isotope_c13(6,
43			"carbon",
44			"C",
45			6,
46			13.0033548352,
47			13.0,
48			1,
49			0.010788058149533083507343178553128382191061973571777343750000,
50			-4.529315483514038120915756735485047101974487304687500000000000,
51			false);
52			IsotopeSPtr isotope_c13_sp = std::make_shared<Isotope>(isotope_c13);
53
54			Isotope
55			isotope_n14(7,
56			"nitrogen",
57			"N",
58			7,
59			14.0030740042,
60			14.0,
61			0,
62			0.996358014567941707717579902237048372626304626464843750000000,
63			-0.003648633607616148452623683340334537206217646598815917968750,
64			false);
65			IsotopeSPtr isotope_n14_sp = std::make_shared<Isotope>(isotope_n14);
66
67			Isotope
68			isotope_n15(7,
69			"nitrogen",
70			"N",
71			7,
72			15.0001088994,
73			15.0,
74			1,
75			0.003641985432058271465738386041266494430601596832275390625000,
76			-5.615226297668721500144783931318670511245727539062500000000000,
77			false);
78			IsotopeSPtr isotope_n15_sp = std::make_shared<Isotope>(isotope_n15);
79
80
81		64	SCENARIO("IsotopicData handling by addition of Isotope_s")
82			{
83
84		64	std::vector<IsotopeSPtr> isotopes;
85	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopes.push_back(isotope_c12_sp);
86	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopes.push_back(isotope_c13_sp);
87	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopes.push_back(isotope_n14_sp);
88	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopes.push_back(isotope_n15_sp);
89
90			// qDebug() << " Size of isotopes: " << isotopes.size();
91
92			// REQUIRE(isotopes.size() == 4);
93
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95			{
96
97	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	THEN("The various member containers are emtpy")
98			{
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102	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(isotopic_data.updateMassMaps() == 0);
103		32	}
104
105	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 28 times. ✓ Branch 24 taken 4 times.	32	WHEN("Appending one isotope without updating the maps")
106			{
107
108	1/2 ✓ Branch 2 taken 28 times. ✗ Branch 3 not taken.	28	isotopic_data.appendNewIsotope(isotope_c12_sp, /* update maps */ false);
109
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111			"Only the Isotope_s vector size increments by one"
112			"and symbol-related data can be extracted"
113			"but not masses, because the symbol/mass maps have not been updated")
114			{
115	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 1);
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117	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 1);
118	8/20 ✓ 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 22 taken 4 times. ✗ Branch 23 not taken. ✓ Branch 28 taken 4 times. ✗ Branch 29 not taken. ✗ Branch 36 not taken. ✗ Branch 37 not taken. ✗ Branch 39 not taken. ✗ Branch 40 not taken.	4	REQUIRE(
119			isotopic_data.getUniqueSymbolsInOriginalOrder().at(0).toStdString() ==
120			"C");
121
122		4	bool ok = false;
123
124	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(isotopic_data.getMonoMassBySymbol("C", &ok) == 0.0);
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126
127	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(isotopic_data.getAvgMassBySymbol("C", &ok) == 0.0);
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129		28	}
130	8/14 ✓ Branch 1 taken 28 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 28 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 28 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 28 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 28 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 28 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 24 times.	28	AND_WHEN("Updating the symbol/mass maps altogether, without symbol")
131			{
132	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(isotopic_data.updateMassMaps() == 1);
133
134	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(
135			"extracting mass data for a symbol becomes possible, "
136			"with mono and avg masses identical because there is only one "
137			"isotope "
138			"for symbol C.")
139			{
140	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(isotopic_data.getMonoMassBySymbol("C") == 12.0);
141			// We can compute the avg mass (and it is identical to that of mono
142			// because there is only one isotope) because we
143			// updateAvgMassMap("C").
144	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(isotopic_data.getAvgMassBySymbol("C") == 12.0);
145		4	}
146		28	}
147	8/14 ✓ Branch 1 taken 28 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 28 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 28 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 28 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 28 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 28 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 20 times. ✓ Branch 24 taken 8 times.	28	AND_WHEN("Appending a new C13 isotope with symbol/mass maps update")
148			{
149	1/2 ✓ Branch 2 taken 20 times. ✗ Branch 3 not taken.	20	isotopic_data.appendNewIsotope(isotope_c13_sp, /* update maps */ true);
150
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152			{
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157			.at(0)
158			.toStdString() == "C");
159		20	}
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161			{
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163
164			// WithinRel creates a matcher that accepts floating point numbers
165			// that are approximately equal to the target with a tolerance of eps.
166			// Specifically, it matches if \|arg - target\| <= eps * max(\|arg\|,
167			// \|target\|) holds. If you do not specify eps,
168			// std::numeric_limits<FloatingPoint>::epsilon * 100 is used as the
169			// default.
170
171			// qDebug() << "The average mass:" << std::setprecision(20)
172			// << isotopic_data.getAvgMassBySymbol("C");
173
174	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 25 taken 4 times. ✗ Branch 26 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken. ✗ Branch 36 not taken. ✗ Branch 37 not taken.	4	REQUIRE_THAT(isotopic_data.getAvgMassBySymbol("C"),
175			Catch::Matchers::WithinAbs(12.0108242503, 0.0000000001));
176		20	}
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178			{
179		4	errors.clear();
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181			isotopic_data.getCumulatedProbabilitiesBySymbol("C", errors) == 1);
182		20	}
183
184			IsotopeCstIteratorPair iter_pair =
185	2/4 ✓ Branch 1 taken 20 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 20 times. ✗ Branch 5 not taken.	20	isotopic_data.getIsotopesBySymbol("C");
186
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188			"Requesting the list of isotopes for symbol should return 2 items.")
189			{
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191		20	}
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193			"The masses and abundances of the two isotopes can be determined.")
194			{
195	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 9 taken 4 times. ✗ Branch 10 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 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(iter_pair.first->get()->getMass() == 12.0);
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197			Catch::Matchers::WithinAbs(13.0033548352, 0.0000000001));
198
199	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	4	REQUIRE_THAT(
200			iter_pair.first->get()->getProbability(),
201			Catch::Matchers::WithinAbs(
202			0.989211941850466902614869013632414862513542175292968750000000,
203			0.0000000001));
204	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	8	REQUIRE_THAT(
205			std::prev(iter_pair.second)->get()->getProbability(),
206			Catch::Matchers::WithinAbs(
207			0.010788058149533083507343178553128382191061973571777343750000,
208			0.0000000001));
209		20	}
210		28	}
211		32	}
212		64	}
213
214	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopic_data.clear();
215
216	8/14 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 64 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 64 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 64 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 64 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 64 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 60 times.	64	GIVEN("An isotopic data instance that has been cleared.")
217			{
218	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("The various member containers should be back emtpy")
219			{
220	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 0);
221	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(isotopic_data.getUniqueSymbolsCount() == 0);
222	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 0);
223	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(isotopic_data.updateMassMaps() == 0);
224		4	}
225		64	}
226
227	8/14 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 64 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 64 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 64 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 64 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 64 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 8 times. ✓ Branch 24 taken 56 times.	64	AND_GIVEN(
228			"Addition of a set of four isotopes in a row (C12,C13,N14,N15) with maps "
229			"update")
230			{
231	1/2 ✓ Branch 1 taken 8 times. ✗ Branch 2 not taken.	8	isotopic_data.appendNewIsotopes(isotopes, /* update maps */ true);
232
233	8/14 ✓ Branch 1 taken 8 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 8 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 8 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 8 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 8 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 8 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 4 times.	8	THEN("The various container member should contain multiple items.")
234			{
235	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 4);
236	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(isotopic_data.getUniqueSymbolsCount() == 2);
237	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 2);
238	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(isotopic_data.updateMassMaps() == 2);
239		8	}
240
241	8/14 ✓ Branch 1 taken 8 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 8 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 8 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 8 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 8 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 8 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 4 times.	8	AND_THEN("Requests of informations by symbol can be made")
242			{
243	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(isotopic_data.getIsotopeCountBySymbol("C") == 2);
244	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(isotopic_data.getIsotopeCountBySymbol("N") == 2);
245
246		4	int count = 0;
247	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(isotopic_data.containsSymbol("C", &count) == true);
248	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == 2);
249		4	count = 0;
250	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(isotopic_data.containsSymbol("N", &count) == true);
251	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == 2);
252		4	count = -1;
253	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(isotopic_data.containsSymbol("Z", &count) == false);
254	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == -1);
255
256		4	count = 0;
257	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(isotopic_data.containsName("carbon", &count) == true);
258	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == 2);
259		4	count = 0;
260	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(isotopic_data.containsName("nitrogen", &count) == true);
261	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == 2);
262		4	count = -1;
263	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(isotopic_data.containsName("absurd", &count) == false);
264	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(count == -1);
265		8	}
266		64	}
267
268	1/2 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken.	64	isotopic_data.clear();
269		64	isotopes.clear();
270
271	8/14 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 64 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 64 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 64 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 64 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 64 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 60 times.	64	GIVEN("An isotopic data instance that has been cleared.")
272			{
273	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("The various member containers should be back emtpy")
274			{
275	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 0);
276	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(isotopic_data.getUniqueSymbolsCount() == 0);
277	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 0);
278	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(isotopic_data.updateMassMaps() == 0);
279		4	}
280		64	}
281
282	8/14 ✓ Branch 1 taken 64 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 64 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 64 times. ✗ Branch 8 not taken. ✓ Branch 10 taken 64 times. ✗ Branch 11 not taken. ✓ Branch 15 taken 64 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 64 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 16 times. ✓ Branch 24 taken 48 times.	64	AND_GIVEN(
283			"Addition of a set of three isotopes in a row (C12,not C13,N14,N15) with "
284			"maps update")
285			{
286
287	1/2 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken.	16	isotopes.push_back(isotope_c12_sp);
288	1/2 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken.	16	isotopes.push_back(isotope_n14_sp);
289	1/2 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken.	16	isotopes.push_back(isotope_n15_sp);
290
291	1/2 ✓ Branch 1 taken 16 times. ✗ Branch 2 not taken.	16	isotopic_data.appendNewIsotopes(isotopes, /* update maps */ true);
292
293	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 4 times. ✓ Branch 24 taken 12 times.	16	THEN("The various container member should contain multiple items.")
294			{
295	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 3);
296	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(isotopic_data.getUniqueSymbolsCount() == 2);
297	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 2);
298	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(isotopic_data.updateMassMaps() == 2);
299		16	}
300
301	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(
302			"Checking the index of the C12 isotope and inserting the missing C13 "
303			"isotope")
304			{
305	2/4 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 12 times. ✗ Branch 5 not taken.	12	IsotopeCstIteratorPair iter_pair = isotopic_data.getIsotopesBySymbol("C");
306			std::size_t index =
307	1/2 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken.	12	std::distance(std::begin(isotopic_data.getIsotopes()), iter_pair.first);
308
309	5/14 ✓ 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 17 taken 12 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	12	REQUIRE(index == 0);
310			// We insert C13 right after C12, so that they are in the right order: C12
311			// and C13.
312	1/2 ✓ Branch 2 taken 12 times. ✗ Branch 3 not taken.	12	isotopic_data.insertNewIsotope(
313			isotope_c13_sp, index + 1, /update maps/ true);
314
315	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	AND_THEN(
316			"The two C isotopes should come in order C12 and C13 "
317			"with proper masses and probabilities.")
318			{
319	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken.	4	iter_pair = isotopic_data.getIsotopesBySymbol("C");
320
321			// Check by the Isotope instances themselves.
322	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 9 taken 4 times. ✗ Branch 10 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 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(iter_pair.first->get()->getMass() == 12.0);
323	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	8	REQUIRE_THAT(std::prev(iter_pair.second)->get()->getMass(),
324			Catch::Matchers::WithinAbs(13.0033548352, 0.0000000001));
325
326			// Check by the symbol-based iterator pair, which ensures that
327			// the average mass calculation involved two immediately consecutive
328			// isotopes.
329	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_THAT(isotopic_data.getMonoMass(iter_pair, errors),
330			Catch::Matchers::WithinAbs(12.0, 0.0000000001));
331	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_THAT(isotopic_data.computeAvgMass(iter_pair, errors),
332			Catch::Matchers::WithinAbs(12.0108242503, 0.0000000001));
333
334	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(isotopic_data.getCumulatedProbabilities(iter_pair, errors) ==
335			1);
336
337	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	4	REQUIRE_THAT(
338			iter_pair.first->get()->getProbability(),
339			Catch::Matchers::WithinAbs(
340			0.989211941850466902614869013632414862513542175292968750000000,
341			0.0000000001));
342	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	8	REQUIRE_THAT(
343			std::prev(iter_pair.second)->get()->getProbability(),
344			Catch::Matchers::WithinAbs(
345			0.010788058149533083507343178553128382191061973571777343750000,
346			0.0000000001));
347		12	}
348	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	AND_THEN("The average mass can be computed with both C isotopes")
349			{
350	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 25 taken 4 times. ✗ Branch 26 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken. ✗ Branch 36 not taken. ✗ Branch 37 not taken.	4	REQUIRE_THAT(isotopic_data.getAvgMassBySymbol("C"),
351			Catch::Matchers::WithinAbs(12.0108242503, 0.0000000001));
352		12	}
353	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	AND_THEN(
354			"Let's check that the average mass is correct also for the N symbol")
355			{
356	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken.	4	iter_pair = isotopic_data.getIsotopesBySymbol("N");
357
358			// Check by the Isotope instances themselves.
359	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 9 taken 4 times. ✗ Branch 10 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 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(iter_pair.first->get()->getMass() == 14.0030740042);
360	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	8	REQUIRE_THAT(std::prev(iter_pair.second)->get()->getMass(),
361			Catch::Matchers::WithinAbs(15.0001088994, 0.0000000001));
362
363			// Check by the symbol-based iterator pair, which ensures that
364			// the average mass calculation involved two immediately consecutive
365			// isotopes.
366	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_THAT(isotopic_data.getMonoMass(iter_pair, errors),
367			Catch::Matchers::WithinAbs(14.0030740042, 0.0000000001));
368	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_THAT(isotopic_data.computeAvgMass(iter_pair, errors),
369			Catch::Matchers::WithinAbs(14.0067051908, 0.0000000001));
370
371	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 25 taken 4 times. ✗ Branch 26 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken. ✗ Branch 36 not taken. ✗ Branch 37 not taken.	4	REQUIRE_THAT(isotopic_data.getAvgMassBySymbol("N"),
372			Catch::Matchers::WithinAbs(14.0067051908, 0.0000000001));
373
374	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(isotopic_data.getCumulatedProbabilities(iter_pair, errors) ==
375			1);
376		12	}
377		16	}
378		64	}
379		64	}
380
381		12	SCENARIO("Isotopes can be removed from IsotopicData")
382			{
383
384	7/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 12 times. ✗ Branch 24 not taken.	12	WHEN("The isotopic data are filled with the four (C12,C13,N14,N15) isotopes")
385			{
386	1/2 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken.	12	isotopic_data.appendNewIsotopes(isotopes, /* update maps */ true);
387
388	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	THEN("The sizes of the containers can be checked")
389			{
390	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 4);
391	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(isotopic_data.getUniqueSymbolsCount() == 2);
392	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 2);
393	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(isotopic_data.updateMassMaps() == 2);
394		12	}
395
396	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	AND_THEN("If the two C isotopes are erased, the container sizes change")
397			{
398	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	isotopic_data.eraseIsotopes(0, 1, /update maps/ true);
399
400			// qDebug() << "The new size: " << isotopic_data.getIsotopes().size();
401
402	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 2);
403	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(isotopic_data.getUniqueSymbolsCount() == 1);
404	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 1);
405	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(isotopic_data.getUniqueSymbolsInOriginalOrder().at(0) == "N");
406	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(isotopic_data.updateMassMaps() == 1);
407		12	}
408
409	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	AND_THEN("Check the masses for the remaining N isotopes")
410			{
411	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken.	4	IsotopeCstIteratorPair iter_pair = isotopic_data.getIsotopesBySymbol("N");
412
413	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	8	REQUIRE(std::distance(iter_pair.first, iter_pair.second) == 2);
414
415			// Check by the Isotope instances themselves.
416	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 9 taken 4 times. ✗ Branch 10 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 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 28 not taken. ✗ Branch 29 not taken. ✗ Branch 31 not taken. ✗ Branch 32 not taken.	4	REQUIRE(iter_pair.first->get()->getMass() == 14.0030740042);
417	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 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 23 taken 4 times. ✗ Branch 24 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken.	8	REQUIRE_THAT(std::prev(iter_pair.second)->get()->getMass(),
418			Catch::Matchers::WithinAbs(15.0001088994, 0.0000000001));
419
420			// Check by the symbol-based iterator pair, which ensures that
421			// the average mass calculation involved two immediately consecutive
422			// isotopes.
423	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_THAT(isotopic_data.getMonoMass(iter_pair, errors),
424			Catch::Matchers::WithinAbs(14.0030740042, 0.0000000001));
425	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_THAT(isotopic_data.computeAvgMass(iter_pair, errors),
426			Catch::Matchers::WithinAbs(14.0067051908, 0.0000000001));
427
428	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 25 taken 4 times. ✗ Branch 26 not taken. ✗ Branch 33 not taken. ✗ Branch 34 not taken. ✗ Branch 36 not taken. ✗ Branch 37 not taken.	4	REQUIRE_THAT(isotopic_data.getAvgMassBySymbol("N"),
429			Catch::Matchers::WithinAbs(14.0067051908, 0.0000000001));
430
431	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(isotopic_data.getCumulatedProbabilities(iter_pair, errors) == 1);
432		12	}
433		12	}
434		12	}
435
436		16	SCENARIO("IsotopicData can be copied replaced and compared")
437			{
438
439	7/14 ✓ 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 16 times. ✗ Branch 24 not taken.	16	WHEN("The isotopic data are filled with the two (N14,N15) isotopes")
440			{
441
442	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 4 times. ✓ Branch 24 taken 12 times.	16	THEN("The sizes of the containers can be checked")
443			{
444	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 2);
445	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(isotopic_data.getUniqueSymbolsCount() == 1);
446	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 22 taken 4 times. ✗ Branch 23 not taken. ✗ Branch 29 not taken. ✗ Branch 30 not taken. ✗ Branch 32 not taken. ✗ Branch 33 not taken.	4	REQUIRE(isotopic_data.getUniqueSymbolsInOriginalOrder().size() == 1);
447	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(isotopic_data.updateMassMaps() == 1);
448		16	}
449
450	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 4 times. ✓ Branch 24 taken 12 times.	16	AND_THEN("We test the copy constructor")
451			{
452	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	IsotopicData isotopic_data_1(isotopic_data);
453	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(isotopic_data_1 == isotopic_data);
454		20	}
455
456	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 4 times. ✓ Branch 24 taken 12 times.	16	AND_THEN("We test the assignement operator")
457			{
458	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	IsotopicData isotopic_data_1(isotopic_data);
459	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(isotopic_data_1 == isotopic_data);
460		20	}
461
462	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 4 times. ✓ Branch 24 taken 12 times.	16	AND_THEN("We replace one isotope by another and check")
463			{
464	1/2 ✓ Branch 3 taken 4 times. ✗ Branch 4 not taken.	4	isotopic_data.replace(isotope_c12_sp, isotope_n14_sp);
465	9/22 ✓ 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 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 20 taken 4 times. ✗ Branch 21 not taken. ✓ Branch 23 taken 4 times. ✗ Branch 24 not taken. ✓ Branch 26 taken 4 times. ✗ Branch 27 not taken. ✓ Branch 32 taken 4 times. ✗ Branch 33 not taken. ✗ Branch 40 not taken. ✗ Branch 41 not taken. ✗ Branch 43 not taken. ✗ Branch 44 not taken.	4	REQUIRE(isotopic_data.getIsotopes().at(0)->getElement().toStdString() ==
466			"nitrogen");
467		16	}
468		16	}
469		16	}
470
471		12	SCENARIO("IsotopicData can be validated in various ways")
472			{
473
474		12	errors.clear();
475		12	isotopic_data.clear();
476		12	isotopes.clear();
477		12	isotopes.push_back(isotope_c12_sp);
478		12	isotopes.push_back(isotope_c13_sp);
479		12	isotopes.push_back(isotope_n14_sp);
480		12	isotopes.push_back(isotope_n15_sp);
481		12	isotopic_data.appendNewIsotopes(isotopes, /* update maps */ true);
482
483	7/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 12 times. ✗ Branch 24 not taken.	12	WHEN("The isotopic data are filled with the four (C12,C13,N14,N15) isotopes")
484			{
485
486	8/14 ✓ Branch 1 taken 12 times. ✗ Branch 2 not taken. ✓ 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 15 taken 12 times. ✗ Branch 16 not taken. ✓ Branch 21 taken 12 times. ✗ Branch 22 not taken. ✓ Branch 23 taken 4 times. ✓ Branch 24 taken 8 times.	12	THEN("The sizes of the containers can be checked")
487			{
488	6/16 ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken. ✓ Branch 7 taken 4 times. ✗ Branch 8 not taken. ✓ Branch 11 taken 4 times. ✗ Branch 12 not taken. ✓ Branch 14 taken 4 times. ✗ Branch 15 not taken. ✓ Branch 17 taken 4 times. ✗ Branch 18 not taken. ✓ Branch 21 taken 4 times. ✗ Branch 22 not taken. ✗ Branch 27 not taken. ✗ Branch 28 not taken. ✗ Branch 30 not taken. ✗ Branch 31 not taken.	4	REQUIRE(isotopic_data.getIsotopes().size() == 4);
489	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(isotopic_data.getUniqueSymbolsCount() == 2);
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492		12	}
493
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495			{
496	1/2 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken.	4	int error_count = isotopic_data.validate(errors);
497	5/14 ✓ 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 17 taken 4 times. ✗ Branch 18 not taken. ✗ Branch 23 not taken. ✗ Branch 24 not taken. ✗ Branch 26 not taken. ✗ Branch 27 not taken.	4	REQUIRE(error_count == 0);
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499		12	}
500
501
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503			"The isotopic data can be validated by symbol (more powerful checks)")
504			{
505	2/4 ✓ Branch 1 taken 4 times. ✗ Branch 2 not taken. ✓ Branch 4 taken 4 times. ✗ Branch 5 not taken.	4	int error_count = isotopic_data.validateBySymbol("C", errors);
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508
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512		12	}
513		12	}
514		12	}
515
516
517			} // namespace libXpertMass
518			} // namespace MsXpS
519

Function (Line)	Call count	Block coverage
MsXpS::libXpertMass::CATCH2_INTERNAL_TEST_0() (line 81)	called 64 times, returned 64 times	48.0%
MsXpS::libXpertMass::CATCH2_INTERNAL_TEST_27() (line 381)	called 12 times, returned 12 times	48.0%
MsXpS::libXpertMass::CATCH2_INTERNAL_TEST_33() (line 436)	called 16 times, returned 16 times	48.0%
MsXpS::libXpertMass::CATCH2_INTERNAL_TEST_40() (line 471)	called 12 times, returned 12 times	49.0%