void testSpaceGroupTransformations()
{
// See https://github.com/openbabel/openbabel/pull/254
SpaceGroup group;
vector<string> trans;
vector<string> trans_exp;
vector<string> trans_got;
// Same transformation
trans_exp.push_back("x,y,z");
trans.push_back("x,y,z");
trans.push_back(" x , y , z ");
trans.push_back("x,y+1,z");
trans.push_back("x,y-1,z-1");
trans.push_back("x,y-1,z");
// Same transformation
trans_exp.push_back("x,-y,z");
trans.push_back("x,-y,z");
trans.push_back("x,1-y,z");
trans.push_back("x,-y+1,z");
// Same transformation
trans_exp.push_back("x,-y,-z");
trans.push_back("x,-y,-z");
trans.push_back("x,1-y,1-z");
trans.push_back("x,-y+1,-z+1");
// Same transformation
trans_exp.push_back("x,-y,-y-z");
trans.push_back("x,-y,-z-y");
trans.push_back("x,1-y,-y+1-z");
trans.push_back("x,-y+1,-y-z+1");
// Same transformation
trans_exp.push_back("x,-y,1/6-y-z");
trans.push_back("x,-y,-z-y+1/6");
trans.push_back("x,-y,-z-y+7/6");
trans.push_back("x,1-y,7/6-y+1-z");
trans.push_back("x,-y+1,-y-z+1+1/6");
trans.push_back("x,-y+1,-y+1/6-z+1");
// Same transformation
trans_exp.push_back("x,3/4-y+z,5/6-y-z");
trans.push_back("x,3/4-y+z,-1/6-z-y");
trans.push_back("x,-y+3/4+z,-z-y-1/6");
trans.push_back("x,z-y+3/4,-z-y-7/6");
trans.push_back("x,1+z+3/4-y,-7/6-y-z");
trans.push_back("X , 3 / 4 - Y + 1 + z , - Y - Z - 1 / 6 ");
trans.push_back("x,z-y+1+3/4,-y-1/6-z+1");
vector<string>::const_iterator i, iend;
iend = trans.end();
for (i = trans.begin(); i != iend; ++i)
group.AddTransform(i->c_str());
// Loop over symmetry operators
transform3dIterator ti;
const transform3d *t = group.BeginTransform(ti);
while(t){
trans_got.push_back(t->DescribeAsString());
//cout << t->DescribeAsString() << "\n";
t = group.NextTransform(ti);
}
OB_ASSERT( trans_exp.size() == trans_got.size() );
OB_ASSERT( equal(trans_exp.begin(), trans_exp.end(), trans_got.begin()) );
}
