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
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/HINFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
START_TEST(HINFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
HINFile* ptr;
CHECK(HINFile() throw())
ptr = new HINFile;
TEST_NOT_EQUAL(ptr, 0)
RESULT
CHECK(~HINFile() throw())
delete ptr;
RESULT
HINFile empty;
CHECK(float getTemperature() const)
TEST_REAL_EQUAL(empty.getTemperature(), 0.0)
RESULT
CHECK(SimpleBox3 getPeriodicBoundary() const)
SimpleBox3 box3(0.0, 0.0, 0.0, 0.0, 0.0, 0.0);
TEST_EQUAL(empty.getPeriodicBoundary(), box3)
RESULT
CHECK(HINFile(const String& filename, File::OpenMode open_mode = std::ios::in))
HINFile hin(BALL_TEST_DATA_PATH(HINFile_test.hin));
TEST_EQUAL(hin.isValid(), true)
TEST_EXCEPTION(Exception::FileNotFound, HINFile f2("asddasdcasdasdasddwad"))
RESULT
System system;
HINFile hin(BALL_TEST_DATA_PATH(HINFile_test.hin));
CHECK(bool read(System& system))
hin.read(system);
hin.reopen();
Vector3 position(0.59038, -0.410275, -0.860515);
TEST_EQUAL(hin.isValid(), true)
TEST_EQUAL(system.countAtoms(), 648)
TEST_EQUAL(system.countMolecules(), 216)
ABORT_IF(system.countAtoms() == 0)
TEST_EQUAL(system.getAtom(0)->getName(), "O")
TEST_EQUAL(system.getAtom(0)->getElement(), PTE["O"])
TEST_REAL_EQUAL(system.getAtom(0)->getCharge(), -0.834)
TEST_EQUAL(system.getAtom(0)->getPosition(), position)
TEST_REAL_EQUAL(system.getAtom(0)->getRadius(), 1.4)
TEST_EQUAL(system.getAtom(0)->countBonds(), 2)
TEST_EQUAL(system.getAtom(1)->getRadius() > 0.0, true)
PRECISION(0.001)
TEST_REAL_EQUAL(hin.getTemperature(), 297.5626)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().a.x, -9.35068)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().a.y, -9.35068)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().a.z, -9.35068)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().b.x, 9.35068)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().b.y, 9.35068)
TEST_REAL_EQUAL(hin.getPeriodicBoundary().b.z, 9.35068)
PRECISION(1e-5)
System S2;
HINFile hin2(BALL_TEST_DATA_PATH(AlaGlySer.hin));
hin2 >> S2;
TEST_EQUAL(S2.countAtoms(), 31)
TEST_EQUAL(S2.countProteins(), 1)
TEST_EQUAL(S2.countResidues(), 3)
TEST_EQUAL(S2.countChains(), 1)
TEST_EQUAL(S2.countMolecules(), 1)
TEST_EQUAL(S2.countBonds(), 30)
TEST_EQUAL(empty.read(S2), false)
RESULT
CHECK(bool write(const System& system))
String filename;
NEW_TMP_FILE(filename)
HINFile hin2(filename, std::ios::out);
hin2.write(system);
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(HINFile_test2.hin))
TEST_EXCEPTION(File::CannotWrite, empty.write(system))
RESULT
CHECK([EXTRA]HINFile::HINFile& operator >> (System& system))
System system2;
hin >> system2;
TEST_EQUAL(system.countAtoms(), system2.countAtoms())
empty >> system;
RESULT
CHECK(bool hasPeriodicBoundary() const)
TEST_EQUAL(hin.hasPeriodicBoundary(), true)
RESULT
CHECK([EXTRA]HINFile::HINFile& operator << (const System& system))
String filename;
NEW_TMP_FILE(filename)
HINFile hin2(filename, std::ios::out);
hin2 << system;
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(HINFile_test2.hin))
// test whether the name truncation works: it should truncate
// the name of an atom containing whitespaces to the first field
NEW_TMP_FILE(filename)
system.beginAtom()->setName("NAME TEST");
HINFile hin3(filename, std::ios::out);
CAPTURE_OUTPUT_LEVEL(LogStream::WARNING_LEVEL)
hin3 << system;
COMPARE_OUTPUT("HINFile::write: truncated atom name 'NAME TEST' to 'NAME'.\n")
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(HINFile_test3.hin))
TEST_EXCEPTION(File::CannotWrite, empty << system)
RESULT
CHECK([EXTRA]robust reading)
HINFile f(BALL_TEST_DATA_PATH(HINFile_test4.hin));
System S;
TEST_EXCEPTION(Exception::ParseError, f >> S)
f.close();
RESULT
CHECK(Molecule* read())
HINFile hin(BALL_TEST_DATA_PATH(HINFile_test.hin));
Molecule* m = 0;
m = hin.read();
TEST_NOT_EQUAL(m, 0)
TEST_EQUAL(m->countAtoms(), 3)
TEST_EQUAL(m->getAtom(0)->getPosition(), Vector3(0.590381, -0.410275, -0.860515))
delete m;
m = 0;
m = hin.read();
TEST_NOT_EQUAL(m, 0)
TEST_EQUAL(m->countAtoms(), 3)
TEST_EQUAL(m->getAtom(0)->getPosition(), Vector3(-0.31307, -0.461289, 1.82765))
delete m;
HINFile f(BALL_TEST_DATA_PATH(HINFile_test4.hin));
TEST_EXCEPTION(Exception::ParseError, f.read())
RESULT
CHECK(const HINFile& operator = (const HINFile& rhs))
HINFile f(BALL_TEST_DATA_PATH(HINFile_test4.hin));
HINFile f2;
f2 = f;
TEST_EQUAL(f2.getName(), BALL_TEST_DATA_PATH(HINFile_test4.hin))
HINFile f3;
TEST_EXCEPTION(Exception::FileNotFound, f2 = empty)
f3.setName("asddasddddddasdasdasdasd");
TEST_EXCEPTION(Exception::FileNotFound, f2 = f3)
RESULT
CHECK(bool write(const Molecule& molecule))
TEST_EXCEPTION(File::CannotWrite, empty.write(Molecule()))
String filename;
NEW_TMP_FILE(filename);
Molecule m;
Atom a;
m.insert(a);
a.setName("Atom1");
a.setPosition(Vector3(1,2,3));
HINFile f(filename, std::ios::out);
f.write(m);
f.close();
TEST_NOT_EQUAL(f.getSize(), 0)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
