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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/chainBuilder.h>
#include <BALL/STRUCTURE/sdGenerator.h>
#include <BALL/FORMAT/MOLFile.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(ChainBuilder)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
PRECISION(0.0001)
ChainBuilder* cb;
CHECK(ChainBuilder())
cb = new ChainBuilder;
TEST_NOT_EQUAL(cb, 0)
RESULT
ChainBuilder cb_2;
System molecule_sys;
MOLFile infile(BALL_TEST_DATA_PATH(input_ChainBuilder_test.mol));
infile >> molecule_sys;
infile.close();
CHECK(vector<vector<Atom*> > buildChains(System& molecule_sys))
Size i = 0;
for(AtomIterator atom_it = molecule_sys.beginAtom(); atom_it != molecule_sys.endAtom(); atom_it++)
{
switch (i)
{
case 1:
{
atom_it -> setProperty(SDGenerator::CORE_CHAIN);
break;
}
case 2:
{
atom_it -> setProperty(SDGenerator::CORE_CHAIN);
break;
}
case 3:
{
atom_it -> setProperty(SDGenerator::CORE_CHAIN);
break;
}
case 6:
{
atom_it -> setProperty(SDGenerator::CORE_CHAIN);
break;
}
case 7:
{
atom_it -> setProperty(SDGenerator::CORE_CHAIN);
break;
}
}
i++;
}
vector<vector<Atom*> > chains = cb_2.buildChains(molecule_sys);
// i = 7 6 3 1 2
// ATOM-NAME [8] [7] [4] [2] [3]
// chains[0][...] 0 1 2 3 4
i = 0;
for(AtomIterator atom_it = molecule_sys.beginAtom(); atom_it != molecule_sys.endAtom(); atom_it++)
{
switch (i)
{
case 1:
{
TEST_EQUAL(&*chains[0][3], &*atom_it)
break;
}
case 2:
{
TEST_EQUAL(&*chains[0][4], &*atom_it)
break;
}
case 3:
{
TEST_EQUAL(&*chains[0][2], &*atom_it)
break;
}
case 6:
{
TEST_EQUAL(&*chains[0][1], &*atom_it)
break;
}
case 7:
{
TEST_EQUAL(&*chains[0][0], &*atom_it)
break;
}
}
i++;
}
RESULT
CHECK(~ChainBuilder())
delete cb;
RESULT
END_TEST
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