int main(int argc,char **argv)
{
// Create a test molecule
OpenBabel::OBMol mol;
OpenBabel::OBAtom* a[5];
a[0] = mol.NewAtom(); a[0]->SetAtomicNum(6); a[0]->SetVector(-0.013, 1.086, 0.008);
a[1] = mol.NewAtom(); a[1]->SetAtomicNum(1); a[1]->SetVector( 0.002, -0.004, 0.002);
a[2] = mol.NewAtom(); a[2]->SetAtomicNum(9); a[2]->SetVector( 1.300, 1.570, -0.002);
a[3] = mol.NewAtom(); a[3]->SetAtomicNum(35); a[3]->SetVector(-0.964, 1.737, -1.585);
a[4] = mol.NewAtom(); a[4]->SetAtomicNum(17); a[4]->SetVector(-0.857, 1.667, 1.491);
OpenBabel::OBBond* b;
for (int i(1); i < 5; ++i)
{
b = mol.NewBond();
b->SetBegin(a[0]); b->SetEnd(a[i]); b->SetBondOrder(1);
}
// Run the tests
test01(&mol);
test02(&mol);
test03(&mol);
test04(&mol);
test05(&mol);
test06(&mol);
test07(&mol);
test08(&mol);
test09(&mol);
// End
return 0;
}
int spectrophoretest(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;
}
}
// Create a test molecule
OpenBabel::OBMol mol;
OpenBabel::OBAtom* a[5];
a[0] = mol.NewAtom(); a[0]->SetAtomicNum(6); a[0]->SetVector(-0.013, 1.086, 0.008);
a[1] = mol.NewAtom(); a[1]->SetAtomicNum(1); a[1]->SetVector( 0.002, -0.004, 0.002);
a[2] = mol.NewAtom(); a[2]->SetAtomicNum(9); a[2]->SetVector( 1.300, 1.570, -0.002);
a[3] = mol.NewAtom(); a[3]->SetAtomicNum(35); a[3]->SetVector(-0.964, 1.737, -1.585);
a[4] = mol.NewAtom(); a[4]->SetAtomicNum(17); a[4]->SetVector(-0.857, 1.667, 1.491);
OpenBabel::OBBond* b;
for (int i(1); i < 5; ++i)
{
b = mol.NewBond();
b->SetBegin(a[0]); b->SetEnd(a[i]); b->SetBondOrder(1);
}
switch(choice) {
case 1:
test01(&mol);
test02(&mol);
break;
case 2:
test03(&mol);
test04(&mol);
break;
case 3:
test05(&mol);
test06(&mol);
break;
case 4:
test07(&mol);
test08(&mol);
break;
case 5:
test09(&mol);
break;
default:
std::cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return 0;
}