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#include "obtest.h"
#include <openbabel/mol.h>
using namespace std;
using namespace OpenBabel;
//////////////////////////////////////////////////////////////////////
//
// Atom
//
//////////////////////////////////////////////////////////////////////
// OBMol::NewAtom()
void testIdsNewAtom1()
{
OBMol mol;
for (unsigned long i = 0; i < 10; ++i) {
OBAtom *atom = mol.NewAtom();
OB_REQUIRE(atom->GetId() == i);
}
OB_REQUIRE( mol.GetAtomById(0) );
OB_REQUIRE( mol.GetAtomById(4) );
OB_REQUIRE( mol.GetAtomById(9) );
OB_REQUIRE( !mol.GetAtomById(10) );
OB_REQUIRE( mol.GetAtomById(0)->GetId() == 0 );
OB_REQUIRE( mol.GetAtomById(4)->GetId() == 4 );
OB_REQUIRE( mol.GetAtomById(9)->GetId() == 9 );
}
// OBMol::NewAtom(unsigned long id)
void testIdsNewAtom2()
{
OBMol mol;
for (unsigned long i = 0; i < 10; ++i) {
OBAtom *atom = mol.NewAtom(i*2);
OB_REQUIRE(atom->GetId() == i*2);
}
OB_REQUIRE( mol.GetAtomById(0) );
OB_REQUIRE( !mol.GetAtomById(7) );
OB_REQUIRE( mol.GetAtomById(8) );
OB_REQUIRE( !mol.GetAtomById(9) );
OB_REQUIRE( mol.GetAtomById(18) );
OB_REQUIRE( !mol.GetAtomById(19) );
OB_REQUIRE( mol.GetAtomById(0)->GetId() == 0 );
OB_REQUIRE( mol.GetAtomById(8)->GetId() == 8 );
OB_REQUIRE( mol.GetAtomById(18)->GetId() == 18 );
}
void testIdsDeleteAtom()
{
OBMol mol;
for (int i = 0; i < 10; ++i)
mol.NewAtom();
OB_REQUIRE( mol.GetAtomById(3) );
OB_REQUIRE( mol.GetAtomById(4) );
OB_REQUIRE( mol.GetAtomById(5) );
mol.DeleteAtom(mol.GetAtomById(4));
OB_REQUIRE( mol.GetAtomById(3) );
OB_REQUIRE( mol.GetAtomById(3)->GetId() == 3 );
OB_REQUIRE( !mol.GetAtomById(4) );
OB_REQUIRE( mol.GetAtomById(5) );
OB_REQUIRE( mol.GetAtomById(5)->GetId() == 5 );
}
void testIdsAddAtom()
{
OBMol mol;
// add 5 atoms
for (int i = 0; i < 5; ++i)
mol.NewAtom();
OBAtom a;
a.SetAtomicNum(6);
// add a sixth atom
mol.AddAtom(a);
OB_REQUIRE( mol.NumAtoms() == 6 );
OB_REQUIRE( mol.GetAtomById(5) );
OB_REQUIRE( mol.GetAtomById(5)->GetId() == 5 );
}
//////////////////////////////////////////////////////////////////////
//
// Bond
//
//////////////////////////////////////////////////////////////////////
// OBMol::NewBond()
void testIdsNewBond1()
{
OBMol mol;
for (unsigned long i = 0; i < 10; ++i) {
OBBond *bond = mol.NewBond();
OB_REQUIRE(bond->GetId() == i);
}
OB_REQUIRE( mol.GetBondById(0) );
OB_REQUIRE( mol.GetBondById(4) );
OB_REQUIRE( mol.GetBondById(9) );
OB_REQUIRE( !mol.GetBondById(10) );
OB_REQUIRE( mol.GetBondById(0)->GetId() == 0 );
OB_REQUIRE( mol.GetBondById(4)->GetId() == 4 );
OB_REQUIRE( mol.GetBondById(9)->GetId() == 9 );
}
// OBMol::NewBond(unsigned long id)
void testIdsNewBond2()
{
OBMol mol;
for (unsigned long i = 0; i < 10; ++i) {
OBBond *bond = mol.NewBond(i*2);
OB_REQUIRE(bond->GetId() == i*2);
}
OB_REQUIRE( mol.GetBondById(0) );
OB_REQUIRE( !mol.GetBondById(7) );
OB_REQUIRE( mol.GetBondById(8) );
OB_REQUIRE( !mol.GetBondById(9) );
OB_REQUIRE( mol.GetBondById(18) );
OB_REQUIRE( !mol.GetBondById(19) );
OB_REQUIRE( mol.GetBondById(0)->GetId() == 0 );
OB_REQUIRE( mol.GetBondById(8)->GetId() == 8 );
OB_REQUIRE( mol.GetBondById(18)->GetId() == 18 );
}
void testIdsDeleteBond()
{
OBMol mol;
for (int i = 0; i < 10; ++i)
mol.NewBond();
OB_REQUIRE( mol.GetBondById(3) );
OB_REQUIRE( mol.GetBondById(4) );
OB_REQUIRE( mol.GetBondById(5) );
OBBond *bond4 = mol.GetBondById(4);
OBAtom *a = mol.NewAtom();
OBAtom *b = mol.NewAtom();
bond4->SetBegin(a);
bond4->SetEnd(b);
mol.DeleteBond(mol.GetBondById(4));
OB_REQUIRE( mol.GetBondById(3) );
OB_REQUIRE( mol.GetBondById(3)->GetId() == 3 );
OB_REQUIRE( !mol.GetBondById(4) );
OB_REQUIRE( mol.GetBondById(5) );
OB_REQUIRE( mol.GetBondById(5)->GetId() == 5 );
}
void testIdsAddBond()
{
OBMol mol;
// add 5 bonds
for (int i = 0; i < 5; ++i)
mol.NewBond();
OBBond bond;
OBAtom *a = mol.NewAtom();
OBAtom *b = mol.NewAtom();
bond.SetBegin(a);
bond.SetEnd(b);
// add a sixth bond
mol.AddBond(bond);
OB_REQUIRE( mol.NumBonds() == 6 );
OB_REQUIRE( mol.GetBondById(5) );
OB_REQUIRE( mol.GetBondById(5)->GetId() == 5 );
}
int uniqueidtest(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
switch(choice) {
case 1:
// atoms
testIdsNewAtom1();
testIdsNewAtom2();
testIdsDeleteAtom();
testIdsAddAtom();
break;
case 2:
// bonds
testIdsNewBond1();
testIdsNewBond2();
testIdsDeleteBond();
testIdsAddBond();
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return 0;
}
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