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
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/NMR/createSpectrumProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/NMR/shiftModel.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
///////////////////////////
START_TEST(CreateSpectrumProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
CreateSpectrumProcessor* sp = 0;
CHECK(CreateSpectrumProcessor::CreateSpectrumProcessor() throw())
sp = new CreateSpectrumProcessor;
TEST_NOT_EQUAL(sp, 0)
RESULT
CHECK(CreateSpectrumProcessor::~CreateSpectrumProcessor() throw())
delete sp;
RESULT
CHECK(CreateSpectrumProcessor::isValid() throw())
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.isValid(), true)
RESULT
System S;
Atom& a1 = *new Atom;
Atom& a2 = *new Atom;
Atom& a3 = *new Atom;
Molecule& m = *new Molecule;
S.insert(m);
m.insert(a1);
m.insert(a2);
m.insert(a3);
a1.setElement(PTE[Element::H]);
a1.setProperty(ShiftModule::PROPERTY__SHIFT, (float)1.0);
a2.setElement(PTE[Element::H]);
a2.setProperty(ShiftModule::PROPERTY__SHIFT, (float)4.0);
a3.setElement(PTE[Element::H]);
a3.setProperty(ShiftModule::PROPERTY__SHIFT, (float)7.0);
CHECK(CreateSpectrumProcessor::getPeakList() const)
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.getPeakList().size(), 0)
RESULT
CHECK(CreateSpectrumProcessor::start() throw())
CreateSpectrumProcessor csp;
csp.start();
TEST_EQUAL(csp.start(), true)
TEST_EQUAL(csp.isValid(), true)
TEST_EQUAL(csp.getPeakList().size(), 0)
RESULT
CHECK(CreateSpectrumProcessor::getWidth() const)
CreateSpectrumProcessor csp;
TEST_REAL_EQUAL(csp.getWidth(), 1.0)
RESULT
CHECK(CreateSpectrumProcessor::setWidth() const)
CreateSpectrumProcessor csp;
TEST_REAL_EQUAL(csp.getWidth(), 1.0)
csp.setWidth(123.4);
float width = csp.getWidth();
PRECISION(0.001)
TEST_REAL_EQUAL(width, 123.4)
RESULT
CHECK(CreateSpectrumProcessor::getAtomAveraging() const throw())
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.getAtomAveraging(), true)
RESULT
CHECK(CreateSpectrumProcessor::setAtomAveraging(bool flag) throw())
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.getAtomAveraging(), true)
csp.setAtomAveraging(false);
TEST_EQUAL(csp.getAtomAveraging(), false)
RESULT
CHECK(CreateSpectrumProcessor::getAtomIgnoring() const throw())
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.getAtomIgnoring(), true)
RESULT
CHECK(CreateSpectrumProcessor::setAtomIgnoring(bool flag) throw())
CreateSpectrumProcessor csp;
TEST_EQUAL(csp.getAtomIgnoring(), true)
csp.setAtomIgnoring(false);
TEST_EQUAL(csp.getAtomIgnoring(), false)
RESULT
CHECK(CreateSpectrumProcessor::operator () (Atom& atom) throw())
CreateSpectrumProcessor csp;
// ?????
RESULT
CHECK(CreateSpectrumProcessor::init(const String& filename))
CreateSpectrumProcessor csp;
// ?????
RESULT
CHECK(CreateSpectrumProcessor::finish() throw())
//?????
RESULT
CHECK(PeakList<Peak1D>& getPeakList())
CreateSpectrumProcessor csp;
S.apply(csp);
TEST_EQUAL(csp.getPeakList().size(), 3)
if (csp.getPeakList().size() == 3)
{
PeakList1D::ConstIterator list_it = csp.getPeakList().begin();
TEST_EQUAL(list_it->getPosition(), 1.0)
list_it++;
TEST_EQUAL(list_it->getPosition(), 4.0)
list_it++;
TEST_EQUAL(list_it->getPosition(), 7.0)
}
RESULT
CHECK(const RegularData1D& operator << (RegularData1D& data, const PeakList1D& peak_list) throw())
RegularData1D data;
data.resize(100);
data.setOrigin(0.0);
data.setDimension(10.0);
CreateSpectrumProcessor csp;
S.apply(csp);
data << csp.getPeakList();
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
