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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/buildBondsProcessor.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/forEach.h>
///////////////////////////
START_TEST(Fragment)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
BuildBondsProcessor* bbp = 0;
CHECK(BuildBondsProcessor())
bbp = new BuildBondsProcessor();
TEST_NOT_EQUAL(bbp, 0);
RESULT
CHECK(~BuildBondsProcessor())
delete bbp;
RESULT
CHECK(BuildBondsProcessor(const String& filename))
bbp = 0;
bbp = new BuildBondsProcessor("bond_lengths/bond_lengths.db");
TEST_NOT_EQUAL(bbp,0)
TEST_EXCEPTION(Exception::FileNotFound, BuildBondsProcessor("file_does_not_exist"))
delete bbp;
RESULT
CHECK(operator() (AtomContainer& ac))
BuildBondsProcessor bbp2;
bbp2.options[BuildBondsProcessor::Option::DELETE_EXISTING_BONDS] = "false";
bbp2.options[BuildBondsProcessor::Option::REESTIMATE_BONDORDERS_RINGS] = "false";
bbp2.options[BuildBondsProcessor::Option::DELETE_OVERESTIMATED_BONDS] = "false";
PDBFile infileA(BALL_TEST_DATA_PATH(ACE_test_A.pdb));
System sysA;
infileA >> sysA;
sysA.apply(bbp2);
TEST_EQUAL(sysA.countBonds(), 1666)
PDBFile infileB(BALL_TEST_DATA_PATH(ACE_test_B.pdb));
System sysB;
infileB >> sysB;
sysB.apply(bbp2);
TEST_EQUAL(sysB.countBonds(), 468)
SDFile infileC(BALL_TEST_DATA_PATH(buildBondsProcessor_test.sdf));
System sysC;
infileC >> sysC;
Size results[] = {9, 9, 9, 9, 9, 8, 9, 20, 6, 18, 12, 24, 21, 22};
Size i(0);
for (MoleculeIterator mit = sysC.beginMolecule(); +mit; ++mit, i++)
{
mit->apply(bbp2);
TEST_EQUAL(mit->countBonds(), results[i]);
}
bbp2.options[BuildBondsProcessor::Option::DELETE_EXISTING_BONDS] = "true";
i=0;
for (MoleculeIterator mit = sysC.beginMolecule(); +mit; ++mit, i++)
{
mit->apply(bbp2);
TEST_EQUAL(mit->countBonds(), results[i]);
}
bbp2.options[BuildBondsProcessor::Option::REESTIMATE_BONDORDERS_RINGS] = "false";
bbp2.options[BuildBondsProcessor::Option::DELETE_OVERESTIMATED_BONDS] = "false";
i=0;
Size double_results[] = {3, 3, 0, 0, 0, 0, 0, 0, 3, 0, 3, 0, 3, 4};
for (MoleculeIterator mit = sysC.beginMolecule(); +mit; ++mit, i++)
{
mit->apply(bbp2);
TEST_EQUAL(mit->countBonds(), results[i])
Size num_double(0);
AtomIterator ait;
Atom::BondIterator bit;
BALL_FOREACH_BOND(*mit, ait, bit)
{
if (bit->getOrder() == Bond::ORDER__DOUBLE)
{
++num_double;
}
}
TEST_EQUAL(num_double, double_results[i])
}
RESULT
CHECK(setBondLengths(const String& filename))
BuildBondsProcessor bbp2;
bbp2.setBondLengths("bond_lengths/bond_lengths.db");
PDBFile infileA(BALL_TEST_DATA_PATH(ACE_test_A.pdb));
System sysA;
infileA >> sysA;
sysA.apply(bbp2);
TEST_EQUAL(sysA.countBonds(), 1666)
TEST_EXCEPTION(Exception::FileNotFound, bbp2.setBondLengths("file_does_not_exist"));
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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