double WeightWrapper::getWeight(const EmpiricalFormula & ef) const
{
if (weight_mode_ == WeightWrapper::MONO)
return ef.getMonoWeight();
else
return ef.getAverageWeight();
}
EmpiricalFormula ef1("C2+");
TEST_EQUAL(ef1.getCharge(), 1)
EmpiricalFormula ef2("C2+3");
TEST_EQUAL(ef2.getCharge(), 3)
END_SECTION
START_SECTION(bool isCharged() const)
TEST_EQUAL(e_ptr->isCharged(), true)
e_ptr->setCharge(0);
TEST_EQUAL(e_ptr->isCharged(), false)
END_SECTION
START_SECTION(double getAverageWeight() const)
EmpiricalFormula ef("C2");
const Element* e = db->getElement("C");
TEST_REAL_SIMILAR(ef.getAverageWeight(), e->getAverageWeight() * 2)
END_SECTION
START_SECTION(double getMonoWeight() const)
EmpiricalFormula ef("C2");
const Element* e = db->getElement("C");
TEST_REAL_SIMILAR(ef.getMonoWeight(), e->getMonoWeight() * 2)
TEST_REAL_SIMILAR(EmpiricalFormula("OH").getMonoWeight(), EmpiricalFormula("HO").getMonoWeight());
TEST_REAL_SIMILAR(EmpiricalFormula("").getMonoWeight(), 0.0)
END_SECTION
START_SECTION(String toString() const)
EmpiricalFormula ef("C2H5");
String str = ef.toString();
TEST_EQUAL(String(str).hasSubstring("H5"), true)
TEST_EQUAL(String(str).hasSubstring("C2"), true)
delete e_ptr;
END_SECTION
ResidueDB* db = ResidueDB::getInstance();
e_ptr = new Residue(*db->getResidue("LYS"));
EmpiricalFormula h2o("H2O");
START_SECTION((static const EmpiricalFormula& getInternalToFull()))
TEST_EQUAL(e_ptr->getInternalToFull(), h2o)
END_SECTION
TOLERANCE_ABSOLUTE(0.001)
START_SECTION((static double getInternalToFullAverageWeight()))
TEST_REAL_SIMILAR(e_ptr->getInternalToFullAverageWeight(), h2o.getAverageWeight())
END_SECTION
START_SECTION((static double getInternalToFullMonoWeight()))
TEST_REAL_SIMILAR(e_ptr->getInternalToFullMonoWeight(), 18.0106)
END_SECTION
START_SECTION((static const EmpiricalFormula& getNTerminalToFull()))
TEST_EQUAL(e_ptr->getNTerminalToFull() == EmpiricalFormula("OH"), true)
END_SECTION
START_SECTION((static double getNTerminalToFullAverageWeight()))
TEST_REAL_SIMILAR(e_ptr->getNTerminalToFullAverageWeight(), 17.0073)
END_SECTION
START_SECTION((static double getNTerminalToFullMonoWeight()))
