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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
// insert includes here
#include <BALL/SYSTEM/path.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/INIFile.h>
#include <BALL/STRUCTURE/fragmentDB.h>
#include <BALL/MOLMEC/COMMON/radiusRuleProcessor.h>
#include <BALL/MOLMEC/COMMON/chargeRuleProcessor.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
///////////////////////////
START_TEST(class_name)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
HINFile hinfile;
PDBFile pdbfile;
System system;
System ref_system;
FragmentDB db("");
Path path;
String tmp = path.find("solvation/PARSE.rul");
INIFile PARSE_rule_file(tmp);
PARSE_rule_file.read();
ChargeRuleProcessor charges(PARSE_rule_file);
RadiusRuleProcessor radii(PARSE_rule_file);
AtomConstIterator atom_it;
AtomConstIterator ref_atom_it;
float total_charge;
ClearChargeProcessor clear_charges;
CHECK("AlaGlySer: -CONH-, -OH, COO(-), NH3(+), aliphatic carbons with hydrogens")
hinfile.open(BALL_TEST_DATA_PATH(AlaGlySer.hin));
hinfile >> system;
hinfile.close();
system.apply(db.normalize_names);
system.apply(clear_charges);
system.apply(charges);
system.apply(radii);
for (atom_it = system.beginAtom(), total_charge = 0.0f; +atom_it; ++atom_it)
{
total_charge += atom_it->getCharge();
}
TEST_REAL_EQUAL(total_charge, 0.0)
hinfile.open(BALL_TEST_DATA_PATH(AlaGlySer_PARSE_charges.hin));
hinfile >> ref_system;
hinfile.close();
for (atom_it = system.beginAtom(), ref_atom_it = ref_system.beginAtom();
+atom_it; ++atom_it, ++ref_atom_it)
{
TEST_REAL_EQUAL(atom_it->getCharge(), ref_atom_it->getCharge())
}
RESULT
CHECK("AspGluAsnGlnArg: -COOH -CONH2 -CONH- -CNC-(NH2)2")
system.clear();
hinfile.open(BALL_TEST_DATA_PATH(AspGluAsnGlnArg.hin));
hinfile >> system;
hinfile.close();
system.apply(db.normalize_names);
system.apply(clear_charges);
system.apply(charges);
system.apply(radii);
for (atom_it = system.beginAtom(), total_charge = 0.0f; +atom_it; ++atom_it)
{
total_charge += atom_it->getCharge();
}
TEST_REAL_EQUAL(total_charge, -0.0)
ref_system.clear();
hinfile.open(BALL_TEST_DATA_PATH(AspGluAsnGlnArg_PARSE_charges.hin));
hinfile >> ref_system;
hinfile.close();
for (atom_it = system.beginAtom(), ref_atom_it = ref_system.beginAtom();
+atom_it; ++atom_it, ++ref_atom_it)
{
TEST_REAL_EQUAL(atom_it->getCharge(), ref_atom_it->getCharge())
}
RESULT
CHECK("PheTyrTrpHisLys+.hin")
system.clear();
hinfile.open(BALL_TEST_DATA_PATH(PheTyrTrpHisLys+.hin));
hinfile >> system;
hinfile.close();
system.apply(db.normalize_names);
system.apply(clear_charges);
system.apply(charges);
system.apply(radii);
for (atom_it = system.beginAtom(), total_charge = 0.0f; +atom_it; ++atom_it)
{
total_charge += atom_it->getCharge();
}
TEST_REAL_EQUAL(total_charge, 1.0)
ref_system.clear();
hinfile.open(BALL_TEST_DATA_PATH(PheTyrTrpHisLys+_PARSE_charges.hin));
hinfile >> ref_system;
hinfile.close();
for (atom_it = system.beginAtom(), ref_atom_it = ref_system.beginAtom();
+atom_it; ++atom_it, ++ref_atom_it)
{
TEST_REAL_EQUAL(atom_it->getCharge(), ref_atom_it->getCharge())
}
RESULT
CHECK("Cys-Asp-Glu-Tyr-His+Arg+.hin")
system.clear();
hinfile.open(BALL_TEST_DATA_PATH(Cys-Asp-Glu-Tyr-His+Arg+.hin));
hinfile >> system;
hinfile.close();
system.apply(db.normalize_names);
system.apply(clear_charges);
system.apply(charges);
system.apply(radii);
for (atom_it = system.beginAtom(), total_charge = 0.0f; +atom_it; ++atom_it)
{
total_charge += atom_it->getCharge();
}
TEST_REAL_EQUAL(total_charge, -2.0)
ref_system.clear();
hinfile.open(BALL_TEST_DATA_PATH(Cys-Asp-Glu-Tyr-His+Arg+_PARSE_charges.hin));
hinfile >> ref_system;
hinfile.close();
for (atom_it = system.beginAtom(), ref_atom_it = ref_system.beginAtom();
+atom_it; ++atom_it, ++ref_atom_it)
{
TEST_REAL_EQUAL(atom_it->getCharge(), ref_atom_it->getCharge())
}
RESULT
CHECK("SerThrLysCysMet.hin")
system.clear();
hinfile.open(BALL_TEST_DATA_PATH(SerThrLysCysMet.hin));
hinfile >> system;
hinfile.close();
system.apply(db.normalize_names);
system.apply(clear_charges);
system.apply(charges);
system.apply(radii);
for (atom_it = system.beginAtom(), total_charge = 0.0f; +atom_it; ++atom_it)
{
total_charge += atom_it->getCharge();
}
TEST_REAL_EQUAL(total_charge, 0.0)
ref_system.clear();
hinfile.open(BALL_TEST_DATA_PATH(SerThrLysCysMet_PARSE_charges.hin));
hinfile >> ref_system;
hinfile.close();
for (atom_it = system.beginAtom(), ref_atom_it = ref_system.beginAtom();
+atom_it; ++atom_it, ++ref_atom_it)
{
TEST_REAL_EQUAL(atom_it->getCharge(), ref_atom_it->getCharge())
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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