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
|
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
#include <BALL/FORMAT/PDBFile.h>
///////////////////////////
#include <BALL/STRUCTURE/bindingPocketProcessor.h>
#include <vector>
///////////////////////////
START_TEST(BindingPocketProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
PRECISION(0.1)
BindingPocketProcessor* bpp = 0;
CHECK(BindingPocketProcessor())
bpp = new BindingPocketProcessor;
TEST_NOT_EQUAL(bpp, 0)
RESULT
CHECK(~BindingPocketProcessor())
delete bpp;
bpp = 0;
RESULT
System sys;
PDBFile pdbf(BALL_TEST_DATA_PATH(HSD1.pdb));
pdbf >> sys;
CHECK(getActiveSitePoints())
bpp = new BindingPocketProcessor;
sys.apply(*bpp);
vector<std::pair<Vector3,double> > v = bpp->getActiveSitePoints();
TEST_EQUAL(v.size(),5);
TEST_REAL_EQUAL(v[4].first.getDistance(Vector3(56.9969,7.84631,45.0952)),0);
TEST_REAL_EQUAL(fabs(v[4].second - 1831.21),0)
RESULT
CHECK(getLayers())
vector<vector<std::pair<Vector3,double> > > v2 = bpp->getLayers();
TEST_EQUAL(v2.size(),9);
TEST_EQUAL(v2[7].size(),1);
TEST_REAL_EQUAL(v2[7][0].first.getDistance(Vector3(38.5656,-9.65292,34.183)),0);
TEST_EQUAL(v2[7][0].second,60);
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
// const vector<pair<Vector3,double> >& getActiveSitePoints() const;
// /** Returns a vector of vectors, each containing one layer with position and probe weight of its spheres
// */
// const vector<vector<pair<Vector3,double> > >& getLayers() const;
|
