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
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/HINFile.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(DefaultProcessors)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
// tests for class ClearChargeProcessor::
System s;
Molecule m1, m2;
s.insert(m1);
s.insert(m2);
Atom a1, a2;
m1.insert(a1);
a1.setCharge(1.1);
a1.setName("a1");
m2.insert(a2);
a2.setCharge(2.2);
a2.setName("a2");
CHECK(ClearChargeProcessor::Processor::Result operator()(Atom& atom))
ClearChargeProcessor ccp;
s.apply(ccp);
TEST_REAL_EQUAL(a1.getCharge(), 0.0)
TEST_REAL_EQUAL(a2.getCharge(), 0.0)
RESULT
// tests for class AssignRadiusProcessor::
CHECK(AssignRadiusProcessor::AssignRadiusProcessor())
AssignRadiusProcessor arp;
TEST_EQUAL(arp.getNumberOfAssignments(), 0)
TEST_EQUAL(arp.getNumberOfErrors(), 0)
TEST_EQUAL(arp.getFilename(), "")
RESULT
CHECK(AssignRadiusProcessor::AssignRadiusProcessor(const String& filename))
AssignRadiusProcessor* arp = 0;
arp = new AssignRadiusProcessor(BALL_TEST_DATA_PATH(DefaultProcessor_test.1));
ABORT_IF(arp == 0)
TEST_EQUAL(arp->getFilename(), BALL_TEST_DATA_PATH(DefaultProcessor_test.1))
delete arp;
arp = 0;
TEST_EXCEPTION(Exception::FileNotFound, arp = new AssignRadiusProcessor("XXX"))
delete arp;
RESULT
AssignRadiusProcessor arp;
CHECK(AssignRadiusProcessor::start())
arp.setFilename(BALL_TEST_DATA_PATH(DefaultProcessor_test.1));
TEST_EQUAL(arp.start(), true)
RESULT
CHECK(AssignRadiusProcessor::finish())
TEST_EQUAL(arp.finish(), true)
RESULT
CHECK(AssignRadiusProcessor::Processor::Result operator()(Atom& atom))
HINFile f(BALL_TEST_DATA_PATH(AnisotropyShiftProcessor_test.hin));
System S;
f >> S;
S.insert(m1);
S.insert(m2);
StringHashMap<float> shm;
ifstream infile(BALL_TEST_DATA_PATH(DefaultProcessor_test.1));
String name;
float radius;
while (infile.good())
{
infile >> name >> radius;
if (name != "")
{
shm.insert(name, radius);
}
}
TEST_EQUAL(S.countAtoms(), 33)
CAPTURE_OUTPUT_LEVEL(2000)
S.apply(arp);
COMPARE_OUTPUT("Cannot assign radius for :a1\nCannot assign radius for :a2\n")
AtomIterator atom_it = S.beginAtom();
Position i = 1;
for (; +atom_it; ++atom_it)
{
if (shm.has(atom_it->getFullName()))
{
TEST_REAL_EQUAL(shm[atom_it->getFullName()], atom_it->getRadius())
i++;
}
}
TEST_EQUAL(i - 1, 31)
TEST_EQUAL(arp.getNumberOfErrors(), 2)
TEST_EQUAL(arp.getNumberOfAssignments(), 31)
RESULT
a1.setName("a1");
a2.setName("a2");
CHECK(AssignRadiusProcessor::setFilename(const String& filename))
TEST_EXCEPTION(Exception::FileNotFound, arp.setFilename("XXX"));
arp.setFilename(BALL_TEST_DATA_PATH(../DefaultProcessors_test.C));
RESULT
CHECK(AssignRadiusProcessor::getFilename())
TEST_EQUAL(arp.getFilename(), BALL_TEST_DATA_PATH(../DefaultProcessors_test.C));
RESULT
AssignRadiusProcessor arp2;
CHECK(AssignRadiusProcessor::getNumberOfAssignments())
TEST_EQUAL(arp.getNumberOfAssignments(), 31)
TEST_EQUAL(arp2.getNumberOfAssignments(), 0)
RESULT
CHECK(AssignRadiusProcessor::getNumberOfErrors())
TEST_EQUAL(arp.getNumberOfErrors(), 2)
TEST_EQUAL(arp2.getNumberOfErrors(), 0)
RESULT
// tests for class AssignChargeProcessor::
CHECK(AssignChargeProcessor::AssignChargeProcessor())
AssignChargeProcessor acp;
TEST_REAL_EQUAL(acp.getTotalCharge(), 0)
RESULT
AssignChargeProcessor acp;
CHECK(AssignChargeProcessor::AssignChargeProcessor(const String& filename))
TEST_EXCEPTION(Exception::FileNotFound, AssignChargeProcessor acp("XXX"))
acp = AssignChargeProcessor(BALL_TEST_DATA_PATH(DefaultProcessor_test.1));
TEST_EQUAL(acp.getFilename(), BALL_TEST_DATA_PATH(DefaultProcessor_test.1))
RESULT
CHECK(AssignChargeProcessor::start())
TEST_EQUAL(acp.start(), true)
RESULT
CHECK(AssignChargeProcessor::finish())
TEST_EQUAL(acp.finish(), true)
RESULT
CHECK(AssignChargeProcessor::Processor::Result operator()(Atom& atom))
HINFile f(BALL_TEST_DATA_PATH(AnisotropyShiftProcessor_test.hin));
System S;
f >> S;
S.insert(m1);
m1.insert(a1);
S.insert(m2);
m2.insert(a2);
TEST_EQUAL(S.countAtoms(), 33)
StringHashMap<float> shm;
ifstream infile(BALL_TEST_DATA_PATH(DefaultProcessor_test.1));
String name;
float radius;
while (infile.good())
{
infile >> name >> radius;
if (name != "")
{
shm.insert(name, radius);
}
}
TEST_EQUAL(S.countAtoms(), 33)
CAPTURE_OUTPUT_LEVEL(2000)
S.apply(acp);
COMPARE_OUTPUT("Cannot assign charge for :a1\nCannot assign charge for :a2\n")
AtomIterator atom_it = S.beginAtom();
Position i = 1;
for (; +atom_it; ++atom_it)
{
if (shm.has(atom_it->getFullName()))
{
TEST_REAL_EQUAL(shm[atom_it->getFullName()], atom_it->getCharge())
i++;
}
}
TEST_EQUAL(i - 1, 31)
TEST_EQUAL(acp.getNumberOfErrors(), 2)
TEST_EQUAL(acp.getNumberOfAssignments(), 31)
RESULT
CHECK(AssignChargeProcessor::setFilename(const String& filename))
TEST_EXCEPTION(Exception::FileNotFound, acp.setFilename("XXX"));
acp.setFilename(BALL_TEST_DATA_PATH(../DefaultProcessors_test.C));
RESULT
CHECK(AssignRadiusProcessor::getFilename())
TEST_EQUAL(acp.getFilename(), BALL_TEST_DATA_PATH(../DefaultProcessors_test.C));
RESULT
AssignRadiusProcessor acp2;
CHECK(AssignRadiusProcessor::getNumberOfAssignments())
TEST_EQUAL(acp.getNumberOfAssignments(), 31)
TEST_EQUAL(acp2.getNumberOfAssignments(), 0)
RESULT
CHECK(AssignRadiusProcessor::getNumberOfErrors())
TEST_EQUAL(acp.getNumberOfErrors(), 2)
TEST_EQUAL(acp2.getNumberOfErrors(), 0)
RESULT
CHECK(AssignChargeProcessor::getTotalCharge())
float total(0);
for (Size s = 1; s < 32; s++)
{
total += s;
}
TEST_REAL_EQUAL( acp.getTotalCharge(), total)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
