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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/residueRotamerSet.h>
#include <BALL/STRUCTURE/fragmentDB.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(RotamerLibrary)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
FragmentDB frag_db("fragments/Fragments.db");
Rotamer* rot_ptr = 0;
CHECK(Rotamer::Rotamer())
rot_ptr = new Rotamer;
TEST_NOT_EQUAL(rot_ptr, 0)
ABORT_IF(rot_ptr == 0)
TEST_REAL_EQUAL(rot_ptr->P, 0.0)
TEST_REAL_EQUAL(rot_ptr->chi1, 0.0)
TEST_REAL_EQUAL(rot_ptr->chi2, 0.0)
TEST_REAL_EQUAL(rot_ptr->chi3, 0.0)
TEST_REAL_EQUAL(rot_ptr->chi4, 0.0)
RESULT
CHECK(Rotamer::~Rotamer())
delete rot_ptr;
RESULT
CHECK(Rotamer::Rotamer(const Rotamer& rotamer))
Rotamer r;
r.P = 1.0;
r.chi1 = Angle(2.1).toDegree();
r.chi2 = Angle(3.2).toDegree();
r.chi3 = Angle(4.3).toDegree();
r.chi4 = Angle(5.4).toDegree();
Rotamer r2(r);
TEST_REAL_EQUAL(r2.chi1, r.chi1)
TEST_REAL_EQUAL(r2.chi2, r.chi2)
TEST_REAL_EQUAL(r2.chi3, r.chi3)
TEST_REAL_EQUAL(r2.chi4, r.chi4)
TEST_REAL_EQUAL(r2.P, r.P)
RESULT
CHECK(Rotamer::Rotamer(float P, float, chi1, float, chi2, float chi3, float chi4))
Rotamer r(1.0, 2.0, 3.0, 4.0, 5.0);
TEST_REAL_EQUAL(r.chi1, 2.0)
TEST_REAL_EQUAL(r.chi2, 3.0)
TEST_REAL_EQUAL(r.chi3, 4.0)
TEST_REAL_EQUAL(r.chi4, 5.0)
TEST_REAL_EQUAL(r.P, 1.0)
RESULT
ResidueRotamerSet* rrs_ptr = 0;
CHECK(ResidueRotamerSet::ResidueRotamerSet())
rrs_ptr = new ResidueRotamerSet;
TEST_NOT_EQUAL(rrs_ptr, 0)
RESULT
CHECK(ResidueRotamerSet::~ResidueRotamerSet())
delete rrs_ptr;
RESULT
CHECK(ResidueRotamerSet::ResidueRotamerSet(const ResidueRotamerSet& rotamer_set))
ResidueRotamerSet r;
ResidueRotamerSet r2(r);
RESULT
CHECK(ResidueRotamerSet::ResidueRotamerSet(const Residue& residue, Size number_of_torsions))
Residue ser(*frag_db.getResidue("SER"));
ResidueRotamerSet r(ser, 1);
RESULT
CHECK(bool ResidueRotamerSet::isValid())
ResidueRotamerSet r;
TEST_EQUAL(r.isValid(), false)
RESULT
CHECK(const String& ResidueRotamerSet::getName() const)
ResidueRotamerSet r;
TEST_EQUAL(r.getName(), "")
RESULT
CHECK(void ResidueRotamerSet::setName(const String& name))
ResidueRotamerSet r;
TEST_EQUAL(r.getName(), "")
r.setName("asdf");
TEST_EQUAL(r.getName(), "asdf")
r.setName("");
TEST_EQUAL(r.getName(), "")
RESULT
CHECK(Size ResidueRotamerSet::getNumberOfRotamers() const)
ResidueRotamerSet r;
TEST_EQUAL(r.getNumberOfRotamers(), 0)
RESULT
CHECK(Size ResidueRotamerSet::getNumberOfTorsions() const)
ResidueRotamerSet r;
TEST_EQUAL(r.getNumberOfTorsions(), 0)
RESULT
CHECK(void ResidueRotamerSet::setNumberOfTorsions(Size number_of_torsions))
ResidueRotamerSet r;
TEST_EQUAL(r.getNumberOfTorsions(), 0)
r.setNumberOfTorsions(1);
TEST_EQUAL(r.getNumberOfTorsions(), 1)
r.setNumberOfTorsions(2);
TEST_EQUAL(r.getNumberOfTorsions(), 2)
r.setNumberOfTorsions(3);
TEST_EQUAL(r.getNumberOfTorsions(), 3)
r.setNumberOfTorsions(4);
TEST_EQUAL(r.getNumberOfTorsions(), 4)
r.setNumberOfTorsions(0);
TEST_EQUAL(r.getNumberOfTorsions(), 0)
TEST_EXCEPTION(Exception::IndexOverflow, r.setNumberOfTorsions(5))
TEST_EXCEPTION(Exception::IndexOverflow, r.setNumberOfTorsions(6))
RESULT
Residue ser(*frag_db.getResidue("SER"));
ResidueRotamerSet rrs(ser, 1);
CHECK(void ResidueRotamerSet::addRotamer(const Rotamer& rotamer))
TEST_EQUAL(rrs.getNumberOfRotamers(), 0)
Rotamer rotamer(0.2, -80., 0, 0, 0);
rrs.addRotamer(rotamer);
Rotamer rotamer2(0.4, 50.2, 0, 0, 0);
rrs.addRotamer(rotamer2);
TEST_EQUAL(rrs.getNumberOfRotamers(), 2)
RESULT
CHECK(const ResidueRotamerSet::operator = (const ResidueRotamerSet& rhs))
ResidueRotamerSet copy_of_rrs;
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 0)
copy_of_rrs = rrs;
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 2)
RESULT
CHECK(Rotamer& ResidueRotamerSet::operator [] (Position index))
TEST_REAL_EQUAL(rrs[0].chi1, -80.)
TEST_REAL_EQUAL(rrs[1].P, 0.4)
RESULT
CHECK(const Rotamer& ResidueRotamerSet::getRotamer(Position index))
TEST_REAL_EQUAL(rrs.getRotamer(0).chi1, -80)
TEST_REAL_EQUAL(rrs.getRotamer(1).P, 0.4)
RESULT
CHECK(Rotamer ResidueRotamerSet::getRotamer(const Residue& residue))
System S;
HINFile ags_file(BALL_TEST_DATA_PATH(AlaGlySer.hin));
ags_file >> S;
ABORT_IF(S.countResidues() != 3)
Residue& serine(*++(++S.beginResidue()));
Rotamer rotamer = rrs.getRotamer(serine);
TEST_NOT_EQUAL(rotamer.chi1, 0)
RESULT
CHECK(bool ResidueRotamerSet::setRotamer(Residue& residue, const Rotamer& rotamer))
Rotamer original(1.0, 75.0, -40.0, 0, 0);
rrs.setRotamer(ser, original);
Rotamer set_rotamer = rrs.getRotamer(ser);
PRECISION(0.001)
TEST_REAL_EQUAL(set_rotamer.chi1, original.chi1)
// Serine only has chi1
TEST_REAL_EQUAL(set_rotamer.chi2, 0.)
RESULT
CHECK(bool ResidueRotamerSet::hasTorsionPhi())
TEST_EQUAL(rrs.hasTorsionPhi(), false);
RESULT
CHECK(Angle ResidueRotamerSet::getTorsionPhi() const)
TEST_REAL_EQUAL(rrs.getTorsionPhi().toDegree(), 0.)
RESULT
CHECK(void ResidueRotamerSet::setTorsionPhi(const Angle& phi))
rrs.setTorsionPhi(Angle(60, false));
TEST_REAL_EQUAL(rrs.getTorsionPhi().toDegree(), 60.)
RESULT
CHECK(bool ResidueRotamerSet::hasTorsionPsi())
TEST_EQUAL(rrs.hasTorsionPsi(), false);
RESULT
CHECK(Angle ResidueRotamerSet::getTorsionPsi() const)
TEST_REAL_EQUAL(rrs.getTorsionPsi().toDegree(), 0.)
RESULT
CHECK(void ResidueRotamerSet::setTorsionPsi(const Angle& psi))
rrs.setTorsionPsi(Angle(-60, false));
TEST_REAL_EQUAL(rrs.getTorsionPsi().toDegree(), -60.)
RESULT
CHECK(bool ResidueRotamerSet::setTemplateResidue(const Residue& residue, Size number_of_torsions))
System S;
HINFile ags_file(BALL_TEST_DATA_PATH(AlaGlySer.hin));
ags_file >> S;
ABORT_IF(S.countResidues() != 3)
Residue& gly(*++S.beginResidue());
ResidueRotamerSet copy_of_rrs(rrs);
TEST_EQUAL(copy_of_rrs.getName(), "SER")
copy_of_rrs.setTemplateResidue(gly, 0);
TEST_EQUAL(copy_of_rrs.getName(), "GLY")
RESULT
CHECK(void ResidueRotamerSet::deleteRotamer(Iterator loc))
ResidueRotamerSet copy_of_rrs(rrs);
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 2)
copy_of_rrs.deleteRotamer(copy_of_rrs.begin());
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 1)
RESULT
CHECK(void ResidueRotamerSet::deleteRotamers(Iterator begin, Iterator end))
ResidueRotamerSet copy_of_rrs(rrs);
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 2)
copy_of_rrs.deleteRotamers(copy_of_rrs.begin(), copy_of_rrs.end());
TEST_EQUAL(copy_of_rrs.getNumberOfRotamers(), 0)
RESULT
CHECK(void ResidueRotamerSet::sort())
ResidueRotamerSet copy_of_rrs(rrs);
TEST_REAL_EQUAL(copy_of_rrs[0].P, 0.2)
copy_of_rrs.sort();
TEST_REAL_EQUAL(copy_of_rrs[0].P, 0.4)
RESULT
CHECK(ResidueRotamerSet::begin())
Rotamer rotamer = rrs[0];
ResidueRotamerSet::Iterator iter = rrs.begin();
TEST_REAL_EQUAL((*iter).P, rotamer.P)
RESULT
CHECK(ResidueRotamerSet::end())
ResidueRotamerSet::Iterator begin = rrs.begin();
ResidueRotamerSet::Iterator end = rrs.end();
TEST_EQUAL(end-begin, 2)
RESULT
CHECK(ResidueRotamerSet::begin() const)
Rotamer rotamer = rrs[0];
ResidueRotamerSet::Iterator iter = rrs.begin();
TEST_REAL_EQUAL((*iter).P, rotamer.P)
RESULT
CHECK(ResidueRotamerSet::end() const)
ResidueRotamerSet::ConstIterator begin = rrs.begin();
ResidueRotamerSet::ConstIterator end = rrs.end();
TEST_EQUAL(end-begin, 2)
RESULT
CHECK(ResidueRotamerSet::ResidueRotamerSet(const ResidueRotamerSet& rotamer_set))
ResidueRotamerSet r;
ResidueRotamerSet r2(r);
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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