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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/disulfidBondProcessor.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
using namespace BALL;
Residue* getResidueByIndex(Size index, System* sys)
{
Size counter = 1;
ResidueIterator r_it = sys->beginResidue();
for ( ; +r_it && counter < index; ++r_it)
{
counter++;
}
return &*r_it;
}
Atom* getSulfurByResidueIndex(Size index, System* sys)
{
Size counter = 1;
ResidueIterator r_it = sys->beginResidue();
for ( ; +r_it && counter < index; ++r_it)
{
counter++;
}
AtomIterator a_it = r_it->beginAtom();
for ( ; +a_it; ++a_it)
{
if (a_it->getElement() == PTE[Element::S])
return &*a_it;
}
return NULL;
}
START_TEST(DisulfidBondProcessor)
PRECISION(1e-5)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
DisulfidBondProcessor* dbp;
CHECK(DisulfidBondProcessor())
dbp = new DisulfidBondProcessor();
TEST_NOT_EQUAL(dbp,0)
RESULT
CHECK(~DisulfidBondProcessor())
delete dbp;
RESULT
CHECK( operator() )
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
RESULT
CHECK( applied on empty System )
DisulfidBondProcessor dbp;
System sys;
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
DisulfidBondProcessor::DisulfidBonds bridges = dbp.getDisulfidBonds();
TEST_EQUAL(bridges.size(), 0)
RESULT
CHECK( getNumberOfDetectedDisulfidBonds() )
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_ACCQQCEECQEICH.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 2)
RESULT
CHECK( connect(Residue*) )
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
Residue* res3 = getResidueByIndex(3, &sys);
Residue* res10 = getResidueByIndex(10, &sys);
TEST_EQUAL(dbp.connect(res3, res10), true)
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 2)
TEST_EQUAL(dbp.connect(res3, res10), false)
RESULT
CHECK( connect(Atom*) )
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;;
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
Atom *s_res3 = getSulfurByResidueIndex( 3, &sys);
Atom *s_res10= getSulfurByResidueIndex( 10, &sys);
dbp.connect(s_res3, s_res10);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 2)
RESULT
CHECK( disconnect())
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
Residue* res4 = getResidueByIndex(4, &sys);
Residue* res9 = getResidueByIndex( 9, &sys);
TEST_EQUAL(dbp.disconnect(res4, res9), true);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
RESULT
CHECK( disconnect() / connect())
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
Residue* res4 = getResidueByIndex(4, &sys);
Residue* res9 = getResidueByIndex( 9, &sys);
dbp.disconnect(res4, res9);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
dbp.connect(res4, res9);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
dbp.disconnect(res4, res9);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
Atom *s_res4 = getSulfurByResidueIndex( 4, &sys);
Atom *s_res9 = getSulfurByResidueIndex( 9, &sys);
TEST_EQUAL(dbp.connect(s_res4, s_res9), true);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
TEST_EQUAL(dbp.disconnect(s_res4, s_res9), true);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
TEST_EQUAL(dbp.connect(s_res4, s_res9), true);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 1)
TEST_EQUAL(dbp.disconnect(s_res4, s_res9), true);
TEST_EQUAL(dbp.getNumberOfDetectedDisulfidBonds(), 0)
RESULT
CHECK( getDisulfidBonds())
DisulfidBondProcessor dbp;
System sys;
PDBFile mol(BALL_TEST_DATA_PATH(DisulfidBondProcessor_test_AACCQQQQCCRR.pdb), std::ios::in);
mol >> sys;
sys.apply(dbp);
DisulfidBondProcessor::DisulfidBonds bridges = dbp.getDisulfidBonds();
TEST_EQUAL(bridges.size(), 1)
Residue* res3 = getResidueByIndex(3, &sys);
Residue* res10 = getResidueByIndex(10, &sys);
dbp.connect(res3, res10);
bridges = dbp.getDisulfidBonds();
TEST_EQUAL(bridges.size(), 2)
dbp.disconnect(res3, res10);
bridges = dbp.getDisulfidBonds();
TEST_EQUAL(bridges.size(), 1)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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