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
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/fragment.h>
#include <BALL/KERNEL/residue.h>
#include <BALL/KERNEL/secondaryStructure.h>
#include <BALL/KERNEL/chain.h>
#include <BALL/CONCEPT/textPersistenceManager.h>
#include "ItemCollector.h"
///////////////////////////
START_TEST(Atom)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
Atom* atom = 0;
CHECK(Atom() throw())
atom = new Atom;
TEST_NOT_EQUAL(atom, 0)
RESULT
CHECK(void setCharge(float charge) throw())
atom->setCharge(1.23456);
TEST_REAL_EQUAL(atom->getCharge(), 1.23456);
RESULT
CHECK(float getCharge() const throw())
Atom a;
TEST_REAL_EQUAL(a.getCharge(), 0.0);
RESULT
const Atom ac;
CHECK(void setName(const String& name) throw())
TEST_EQUAL(atom->getName(), "")
atom->setName("ATOMNAME");
TEST_EQUAL(atom->getName(), "ATOMNAME");
RESULT
CHECK(const String& getName() const throw())
TEST_EQUAL(ac.getName(), BALL_ATOM_DEFAULT_NAME)
RESULT
CHECK(void setElement(const Element& element) throw())
TEST_EQUAL(atom->getElement(), Element::UNKNOWN)
atom->setElement(PTE.getElement(1));
TEST_EQUAL(atom->getElement(), PTE.getElement(1))
RESULT
CHECK(const Element& getElement() const throw())
TEST_EQUAL(ac.getElement(), *BALL_ATOM_DEFAULT_ELEMENT)
RESULT
Vector3 null_vector(0, 0, 0);
Vector3 test_vector(1, 2, 3);
CHECK(void setPosition(const Vector3& position) throw())
TEST_EQUAL(atom->getPosition(), null_vector)
atom->setPosition(test_vector);
TEST_EQUAL(atom->getPosition(), test_vector)
RESULT
CHECK(const Vector3& getPosition() const throw())
TEST_EQUAL(ac.getPosition(), Vector3(BALL_ATOM_DEFAULT_POSITION))
RESULT
CHECK(Vector3& getPosition() throw())
Atom a;
a.getPosition().set(1,2,3);
TEST_EQUAL(a.getPosition(), Vector3(1,2,3))
RESULT
CHECK(float getDistance(const Vector3&) const)
Atom a, b;
a.getPosition().set(1,2,3);
b.getPosition().set(0, 0, 0);
TEST_REAL_EQUAL(a.getDistance(b), 3.741657387)
RESULT
CHECK(void setRadius(float radius) throw())
TEST_REAL_EQUAL(atom->getRadius(), 0.0)
atom->setRadius(1.23456);
TEST_REAL_EQUAL(atom->getRadius(), 1.23456)
RESULT
CHECK(float getRadius() const throw())
TEST_EQUAL(ac.getRadius(), BALL_ATOM_DEFAULT_RADIUS)
RESULT
CHECK(void setType(Type atom_type) throw())
TEST_EQUAL(atom->getType(), Atom::UNKNOWN_TYPE)
atom->setType(27);
TEST_EQUAL(atom->getType(), 27);
RESULT
CHECK(Type getType() const throw())
TEST_EQUAL(ac.getType(), BALL_ATOM_DEFAULT_TYPE)
RESULT
CHECK(void setVelocity(const Vector3& velocity) throw())
TEST_EQUAL(atom->getVelocity(), null_vector)
atom->setVelocity(test_vector);
TEST_EQUAL(atom->getVelocity(), test_vector)
RESULT
CHECK(const Vector3& getVelocity() const throw())
TEST_EQUAL(ac.getVelocity(), Vector3(BALL_ATOM_DEFAULT_VELOCITY))
RESULT
CHECK(void setForce(const Vector3& force) throw())
TEST_EQUAL(atom->getForce(), null_vector)
atom->setForce(test_vector);
TEST_EQUAL(atom->getForce(), test_vector)
RESULT
CHECK(const Vector3& getForce() const throw())
TEST_EQUAL(ac.getForce(), Vector3(BALL_ATOM_DEFAULT_FORCE))
RESULT
CHECK(Vector3& getForce() throw())
Atom a;
a.getForce() = Vector3(1,2,3);
TEST_EQUAL(a.getForce(), Vector3(1,2,3))
RESULT
CHECK(Size countBonds() const throw())
TEST_EQUAL(atom->countBonds(), 0)
RESULT
Atom* atom2 = 0;
CHECK(Atom(const Atom& atom, bool deep = true) throw())
atom2 = new Atom(*atom);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
RESULT
CHECK(~Atom() throw())
delete atom2;
RESULT
CHECK(Atom(Element& element, const String& name, const String& type_name = BALL_ATOM_DEFAULT_TYPE_NAME, Type atom_type = BALL_ATOM_DEFAULT_TYPE, const Vector3& position = Vector3(BALL_ATOM_DEFAULT_POSITION), const Vector3& velocity = Vector3(BALL_ATOM_DEFAULT_VELOCITY), const Vector3& force = Vector3(BALL_ATOM_DEFAULT_FORCE), float charge = BALL_ATOM_DEFAULT_CHARGE, float radius = BALL_ATOM_DEFAULT_RADIUS) throw())
atom2 = new Atom(PTE[Element::HELIUM],
"TESTNAME",
"TESTTYPE",
12,
null_vector,
test_vector,
test_vector,
1.23456,
2.34567);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getElement(), PTE[Element::He])
TEST_EQUAL(atom2->getName(), "TESTNAME")
TEST_EQUAL(atom2->getType(), 12)
TEST_EQUAL(atom2->getPosition(), null_vector)
TEST_EQUAL(atom2->getVelocity(), test_vector)
TEST_EQUAL(atom2->getForce(), test_vector)
TEST_REAL_EQUAL(atom2->getCharge(), 1.23456)
TEST_REAL_EQUAL(atom2->getRadius(), 2.34567)
RESULT
CHECK(void clear() throw())
atom2->clear();
TEST_EQUAL(atom2->getName(), "")
TEST_EQUAL(atom2->getType(), Atom::UNKNOWN_TYPE)
TEST_EQUAL(atom2->getElement(), Element::UNKNOWN)
TEST_EQUAL(atom2->getPosition(), null_vector)
TEST_EQUAL(atom2->getVelocity(), null_vector)
TEST_EQUAL(atom2->getForce(), null_vector)
TEST_REAL_EQUAL(atom2->getCharge(), 0.0)
TEST_REAL_EQUAL(atom2->getRadius(), 0.0)
TEST_EQUAL(atom2->countBonds(), 0)
TEST_EQUAL(atom->countBonds(), 0)
RESULT
CHECK(BALL_CREATE_DEEP(Atom))
delete atom2;
atom2 = (Atom*)atom->create(false);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
delete atom2;
atom2 = (Atom*)atom->create(true);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
RESULT
CHECK(void destroy() throw())
atom->createBond(*atom2);
atom2->destroy();
TEST_EQUAL(atom2->getName(), "")
TEST_EQUAL(atom2->getType(), Atom::UNKNOWN_TYPE)
TEST_EQUAL(atom2->getElement(), Element::UNKNOWN)
TEST_EQUAL(atom2->getPosition(), null_vector)
TEST_EQUAL(atom2->getVelocity(), null_vector)
TEST_EQUAL(atom2->getForce(), null_vector)
TEST_REAL_EQUAL(atom2->getCharge(), 0.0)
TEST_REAL_EQUAL(atom2->getRadius(), 0.0)
TEST_EQUAL(atom2->countBonds(), 0)
TEST_EQUAL(atom->countBonds(), 0)
RESULT
CHECK(void set(const Atom& atom, bool deep = true) throw())
atom2->set(*atom);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
RESULT
CHECK(Atom& operator = (const Atom& atom) throw())
atom2->clear();
*atom2 = *atom;
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
RESULT
CHECK(void get(Atom& atom, bool deep = true) const throw())
atom2->clear();
atom2->get(*atom);
TEST_NOT_EQUAL(atom2, 0)
TEST_EQUAL(atom2->getName(), atom->getName())
TEST_REAL_EQUAL(atom2->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom2->getRadius(), atom->getRadius())
TEST_EQUAL(atom2->getPosition(), atom->getPosition())
TEST_EQUAL(atom2->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom2->getForce(), atom->getForce())
TEST_EQUAL(atom2->getType(), atom->getType())
TEST_EQUAL(atom2->countBonds(), atom->countBonds())
TEST_NOT_EQUAL(atom2->getHandle(), atom->getHandle())
RESULT
delete atom2;
atom2 = 0;
Atom* atom3 = 0;
Atom* atom4 = 0;
CHECK(void swap(Atom& atom) throw())
atom2 = new Atom(PTE[Element::LITHIUM],
"TESTNAME2",
"TESTTYPE2",
23,
test_vector,
test_vector,
null_vector,
3.23456,
4.34567);
atom3 = new Atom(*atom);
atom4 = new Atom(*atom2);
atom3->swap(*atom4);
TEST_EQUAL(atom4->getName(), atom->getName())
TEST_REAL_EQUAL(atom4->getCharge(), atom->getCharge())
TEST_REAL_EQUAL(atom4->getRadius(), atom->getRadius())
TEST_EQUAL(atom4->getPosition(), atom->getPosition())
TEST_EQUAL(atom4->getVelocity(), atom->getVelocity())
TEST_EQUAL(atom4->getForce(), atom->getForce())
TEST_EQUAL(atom4->getType(), atom->getType())
TEST_EQUAL(atom4->countBonds(), atom->countBonds())
TEST_EQUAL(atom3->getName(), atom2->getName())
TEST_REAL_EQUAL(atom3->getCharge(), atom2->getCharge())
TEST_REAL_EQUAL(atom3->getRadius(), atom2->getRadius())
TEST_EQUAL(atom3->getPosition(), atom2->getPosition())
TEST_EQUAL(atom3->getVelocity(), atom2->getVelocity())
TEST_EQUAL(atom3->getForce(), atom2->getForce())
TEST_EQUAL(atom3->getType(), atom2->getType())
TEST_EQUAL(atom3->countBonds(), atom2->countBonds())
RESULT
delete atom;
delete atom2;
delete atom3;
delete atom4;
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
