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
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/HMOFile.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/molecule.h>
///////////////////////////
START_TEST(HMOFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
HMOFile* cf = 0;
CHECK(HMOFile())
cf = new HMOFile;
TEST_NOT_EQUAL(cf, 0)
RESULT
CHECK(~HMOFile())
delete cf;
RESULT
CHECK(HMOFile(const String& filename, File::OpenMode open_mode = std::ios::in))
HMOFile f(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
TEST_EXCEPTION(Exception::FileNotFound, HMOFile f2("invalid.hmo"))
RESULT
CHECK(bool open(const String& name, File::OpenMode open_mode))
HMOFile f2;
bool f2_result = f2.open(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
TEST_EQUAL(f2_result, true)
HMOFile f3;
TEST_EXCEPTION(Exception::FileNotFound, f3.open(BALL_TEST_DATA_PATH(file_does_not.exist), std::ios::in));
RESULT
CHECK(clear())
HMOFile f(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
Surface S;
f.read(S);
f.clear();
TEST_EQUAL(f.getName(), "")
TEST_EQUAL(f.getCharges().size(), 0)
TEST_EQUAL(f.getComments().size(), 0)
RESULT
CHECK(bool operator == (const HMOFile& file))
HMOFile f(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
HMOFile f2(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
HMOFile f3;
TEST_EQUAL(f == f, true)
TEST_EQUAL(f == f2, true)
TEST_EQUAL(f == f3, false)
RESULT
HMOFile f(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
CHECK(virtual bool read(Surface& surface))
Surface S;
bool result = f.read(S);
TEST_EQUAL(result, true)
TEST_EQUAL(f.getComments().size(), 1)
TEST_EQUAL(f.getComments()[0], "# HYPERMESH for the solvent excluded surface of N.hin; Generated by ./createBEMMesh")
TEST_EQUAL(S.vertex.size(), 642)
TEST_REAL_EQUAL(S.vertex[3].x, -14.4721)
TEST_REAL_EQUAL(S.vertex[3].y, 10.5146)
TEST_REAL_EQUAL(S.vertex[3].z, 8.94427)
TEST_EQUAL(S.triangle.size(), 1280)
TEST_EQUAL(S.triangle[5].v1, 418)
TEST_EQUAL(S.triangle[5].v2, 419)
TEST_EQUAL(S.triangle[5].v3, 420)
TEST_EQUAL(f.getCharges().size(), 1)
HMOFile::HMOCharge& c = f.getCharges()[0];
TEST_REAL_EQUAL(c.value, 1)
TEST_REAL_EQUAL(c.position.x, 0)
TEST_REAL_EQUAL(c.position.y, 0)
TEST_REAL_EQUAL(c.position.z, 0)
Surface S2;
HMOFile f_no_charge(BALL_TEST_DATA_PATH(HMOFile_test_no_charge.hmo), std::ios::in);
result = f_no_charge.read(S2);
TEST_EQUAL(result, true)
TEST_EQUAL(f_no_charge.getComments().size(), 1)
TEST_EQUAL(f_no_charge.getComments()[0], "# HYPERMESH file written by BALL::HMOFile")
TEST_EQUAL(S2.vertex.size(), 642)
TEST_REAL_EQUAL(S2.vertex[3].x, -14.4721)
TEST_REAL_EQUAL(S2.vertex[3].y, 10.5146)
TEST_REAL_EQUAL(S2.vertex[3].z, 8.94427)
TEST_EQUAL(S2.triangle.size(), 1280)
TEST_EQUAL(S2.triangle[5].v1, 418)
TEST_EQUAL(S2.triangle[5].v2, 419)
TEST_EQUAL(S2.triangle[5].v3, 420)
TEST_EQUAL(f_no_charge.hasCharges(), false)
TEST_EQUAL(f_no_charge.getCharges().size(), 0)
RESULT
f.clear();
f.open(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
CHECK(bool hasCharges() const)
TEST_EQUAL(f.hasCharges(), false)
Surface S;
f.read(S);
TEST_EQUAL(f.hasCharges(), true)
RESULT
CHECK(std::vector<HMOFile::HMOCharge>& getCharges())
std::vector<HMOFile::HMOCharge>& charges = f.getCharges();
TEST_EQUAL(charges.size(), 1)
RESULT
CHECK(std::vector<HMOFile::HMOCharge> const& getCharges() const)
HMOFile const& f_const = f;
std::vector<HMOFile::HMOCharge> const& charges = f_const.getCharges();
TEST_EQUAL(charges.size(), 1)
RESULT
f.clear();
f.open(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
CHECK(bool hasComments() const)
TEST_EQUAL(f.hasComments(), false)
Surface S;
f.read(S);
TEST_EQUAL(f.hasComments(), true)
RESULT
CHECK(std::vector<String>& getComments())
std::vector<String>& comments = f.getComments();
TEST_EQUAL(comments.size(), 1)
RESULT
CHECK(std::vector<String> const& getComments() const)
HMOFile const& f_const = f;
std::vector<String> const& comments = f_const.getComments();
TEST_EQUAL(f.getComments().size(), 1)
RESULT
CHECK(virtual bool write(Surface const& surface))
HMOFile f_in(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
Surface S;
f_in.read(S);
String filename;
NEW_TMP_FILE(filename);
HMOFile f_out(filename, std::ios::out);
f_out.write(S);
f_out.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(HMOFile_test_no_charge.hmo))
RESULT
CHECK(virtual bool write(Surface const& surface, AtomContainer const& ac))
HMOFile f_in(BALL_TEST_DATA_PATH(HMOFile_test.hmo), std::ios::in);
Surface S;
f_in.read(S);
Molecule m;
Atom a;
a.setPosition(Vector3(0,0,0));
a.setCharge(1);
m.insert(a);
String filename;
NEW_TMP_FILE(filename);
HMOFile f_out(filename, std::ios::out);
f_out.getComments().push_back("# HYPERMESH for the solvent excluded surface of N.hin; Generated by ./createBEMMesh");
f_out.write(S, m);
f_out.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(HMOFile_test.hmo))
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
