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
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/UCK.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/fragment.h>
#include <fstream>
#include <iostream>
#include <algorithm>
#include <iterator>
///////////////////////////
using namespace BALL;
UCK *u1;
UCK *u2;
UCK *u3;
START_TEST(UCK)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
SDFile f(BALL_TEST_DATA_PATH(benzoic_acid.sdf));
Molecule* m = 0;
CHECK([Extra] Structure initialization)
m = f.read();
f.close();
TEST_NOT_EQUAL(m, 0)
RESULT
UCK u1(*m, (Size)2);
UCK u2(*m);
UCK u3(u1);
CHECK([Extra] bencoic_acid_custom_depth)
TEST_EQUAL(u1.getUCK().trim(), "39bf9b334b172e4e71e76b93c830b47e")
ABORT_IF(u1.getUCK().trim() != "39bf9b334b172e4e71e76b93c830b47e")
RESULT
CHECK([Extra] bencoic_acid_default_depth)
TEST_EQUAL(u2.getUCK().trim(), "09bdbf9a8c581a33e5cbd70697eadbdd")
ABORT_IF(u2.getUCK().trim() != "09bdbf9a8c581a33e5cbd70697eadbdd")
RESULT
CHECK(cpconstructor)
TEST_EQUAL(u3.getUCK().trim(), "39bf9b334b172e4e71e76b93c830b47e")
ABORT_IF(u3.getUCK().trim() != "39bf9b334b172e4e71e76b93c830b47e")
RESULT
CHECK(output functions)
TEST_EQUAL(u1.getDepth(), 2);
TEST_EQUAL(u2.getDepth(), 3);
TEST_EQUAL(u3.getDepth(), 2);
TEST_EQUAL(u1.getId().trim(), "NSC88938 benzoic acid")
TEST_EQUAL(u1.getFormula().trim(), "C7H6O2")
TEST_EQUAL(String(u1.getWeight()), "122.123642")
RESULT
delete m;
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
