1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
|
use strict;
use Test::More;
use xraylib;
use xrltest;
my @good_compounds = qw/
C19H29COOH
C12H10
C12H6O2
C6H5Br
C3H4OH(COOH)3
HOCH2CH2OH
C5H11NO2
CH3CH(CH3)CH3
NH2CH(C4H5N2)COOH
H2O
Ca5(PO4)3F
Ca5(PO4)3OH
Ca5.522(PO4.48)3OH
Ca5.522(PO.448)3OH
/;
my @bad_compounds = (
"CuI2ww",
"0C",
"2O",
"13Li",
"2(NO3)",
"H(2)",
"Ba(12)",
"Cr(5)3",
"Pb(13)2",
"Au(22)11",
"Au11(H3PO4)2)",
"Au11(H3PO4))2",
"Au(11(H3PO4))2",
"Ca5.522(PO.44.8)3OH",
"Ba[12]",
"Auu1",
"AuL1",
undef,
" ",
"\t",
"\n",
"Au L1",
"Au\tFe",
26
);
for my $compound (@good_compounds) {
ok(ref(xraylib::CompoundParser($compound)) eq 'HASH', "TestCompoundParser::test_good_compound ".$compound);
}
for my $compound (@bad_compounds) {
eval {
xraylib::CompoundParser($compound);
};
like($@, qr/Error/, "TestCompoundParser::test_bad_compound ".$compound);
}
my $cd = xraylib::CompoundParser("H2SO4");
ok($cd->{'nElements'} eq 3, "TestCompoundParser::test_H2SO4::nElements");
ok(xrltest::almost_equal($cd->{'molarMass'}, 98.09), "TestCompoundParser::test_H2SO4::molarMass");
ok(xrltest::almost_equal($cd->{'nAtomsAll'}, 7.0), "TestCompoundParser::test_H2SO4::nAtomsAll");
ok($cd->{'Elements'} ~~ [1, 8, 16], "TestCompoundParser::test_H2SO4::Elements");
ok($cd->{'massFractions'} ~~ [0.02059333265368539, 0.6524620246712203, 0.32694464267509427], "TestCompoundParser::test_H2SO4::massFractions");
ok($cd->{'nAtoms'} ~~ [2.0, 4.0, 1.0], "TestCompoundParser::test_H2SO4::nAtoms");
ok(xraylib::SymbolToAtomicNumber("Fe") eq 26, "TestSymbolToAtomicNumber::test_Fe");
eval {
xraylib::SymbolToAtomicNumber('Uu');
};
like($@, qr/^ValueError/ , "TestSymbolToAtomicNumber::test_bad_symbol");
eval {
xraylib::SymbolToAtomicNumber(26);
};
like($@, qr/^TypeError/ , "TestSymbolToAtomicNumber::test_bad_type 26 as int");
eval {
xraylib::SymbolToAtomicNumber(undef);
};
like($@, qr/^ValueError/ , "TestSymbolToAtomicNumber::test_bad_type undef");
ok(xraylib::AtomicNumberToSymbol(26) eq "Fe", "TestAtomicNumberToSymbol::test_Fe");
eval {
xraylib::AtomicNumberToSymbol(-2);
};
like($@, qr/^ValueError/ , "TestAtomicNumberToSymbol::test_bad_symbol -2");
eval {
xraylib::AtomicNumberToSymbol(108);
};
like($@, qr/^ValueError/ , "TestAtomicNumberToSymbol::test_bad_symbol 108");
eval {
xraylib::AtomicNumberToSymbol("Fe");
};
like($@, qr/^TypeError/ , "TestAtomicNumberToSymbol::test_bad_type Fe");
eval {
xraylib::AtomicNumberToSymbol(undef);
};
like($@, qr/^ValueError/ , "TestAtomicNumberToSymbol::test_bad_type undef");
for my $Z (1..107) {
ok(xraylib::SymbolToAtomicNumber(xraylib::AtomicNumberToSymbol($Z)) eq $Z, "TestCrossValidation::test $Z");
}
done_testing();
|
