File: ConnectivityBase_test.C

package info (click to toggle)
ball 1.5.0%2Bgit20180813.37fc53c-3
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 239,848 kB
  • sloc: cpp: 326,149; ansic: 4,208; python: 2,303; yacc: 1,778; lex: 1,099; xml: 958; sh: 322; makefile: 93
file content (47 lines) | stat: -rw-r--r-- 983 bytes parent folder | download | duplicates (8)
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
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>

///////////////////////////

#include <BALL/QSAR/connectivityBase.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>

///////////////////////////
START_TEST(ConnectivityBase)

/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////

using namespace BALL;

SDFile infile(BALL_TEST_DATA_PATH(descriptors_test.sdf));
System S;
infile >> S;
infile.close();

Molecule * molecule;
Size limit = S.countMolecules();

CHECK(ConnectivityBase)	

	ConnectivityBase cb;
	S.apply(cb);

	for (Size i=0;i!=limit;++i)
	{
		molecule = S.getMolecule(i);
		TEST_EQUAL(molecule->hasProperty("BalabanIndexJ"), true);
	}
		
RESULT


/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST