void CIFData::ExtractSpacegroup(const bool verbose)
{
map<ci_string,string>::const_iterator positem;
bool found = false;
positem=mvItem.find("_space_group_IT_number");
if(positem!=mvItem.end())
{
mSpacegroupNumberIT=CIFNumeric2Int(positem->second);
found = true;
if(verbose) cout<<"Found spacegroup IT number:"<<mSpacegroupNumberIT<<endl;
}
else
{
positem=mvItem.find("_symmetry_Int_Tables_number");
if(positem!=mvItem.end())
{
mSpacegroupNumberIT=CIFNumeric2Int(positem->second);
found = true;
if(verbose) cout<<"Found spacegroup IT number (with OBSOLETE CIF #1.0 TAG):"<<mSpacegroupNumberIT<<endl;
}
else
mSpacegroupNumberIT=0;
}
positem=mvItem.find("_space_group_name_Hall");
if(positem!=mvItem.end())
{
mSpacegroupSymbolHall=positem->second;
found = true;
if(verbose) cout<<"Found spacegroup Hall symbol:"<<mSpacegroupSymbolHall<<endl;
}
else
{
positem=mvItem.find("_symmetry_space_group_name_Hall");
if(positem!=mvItem.end())
{
mSpacegroupSymbolHall=positem->second;
found = true;
if(verbose) cout<<"Found spacegroup Hall symbol (with OBSOLETE CIF #1.0 TAG):"<<mSpacegroupSymbolHall<<endl;
}
}
positem=mvItem.find("_space_group_name_H-M_alt");
if(positem!=mvItem.end())
{
mSpacegroupHermannMauguin=positem->second;
found = true;
if(verbose) cout<<"Found spacegroup Hermann-Mauguin symbol:"<<mSpacegroupHermannMauguin<<endl;
}
else
{
positem=mvItem.find("_symmetry_space_group_name_H-M");
if(positem!=mvItem.end())
{
mSpacegroupHermannMauguin=positem->second;
found = true;
if(verbose) cout<<"Found spacegroup Hermann-Mauguin symbol (with OBSOLETE CIF #1.0 TAG):"<<mSpacegroupHermannMauguin<<endl;
}
}
if (mSpacegroupSymbolHall.length() > 0)
mSpaceGroup = SpaceGroup::GetSpaceGroup(mSpacegroupSymbolHall);
else
mSpaceGroup=NULL;
if (!mSpaceGroup && mSpacegroupHermannMauguin.length() > 0)
mSpaceGroup = SpaceGroup::GetSpaceGroup(mSpacegroupHermannMauguin);
if (!mSpaceGroup)
mSpaceGroup = SpaceGroup::GetSpaceGroup(mSpacegroupNumberIT);
SpaceGroup *sg = new SpaceGroup();
if (mSpacegroupSymbolHall.length() > 0)
sg->SetHallName(mSpacegroupSymbolHall);
if (mSpacegroupHermannMauguin.length() > 0)
sg->SetHMName(mSpacegroupHermannMauguin);
if (mSpacegroupNumberIT > 0)
sg->SetId(mSpacegroupNumberIT);
positem=mvItem.find("_symmetry_equiv_pos_as_xyz");
if(positem!=mvItem.end())
{
sg->AddTransform (positem->second);
found = true;
}
else for(map<set<ci_string>,map<ci_string,vector<string> > >::const_iterator loop=mvLoop.begin();
loop!=mvLoop.end();++loop)
{
map<ci_string,vector<string> >::const_iterator pos;
unsigned i, nb;
pos=loop->second.find("_symmetry_equiv_pos_as_xyz");
if (pos!=loop->second.end())
{
nb=pos->second.size();
found = true;
for (i = 0; i < nb; i++)
sg->AddTransform(pos->second[i]);
break; // found the transforms, so we have done with them
}
}
if (found)
mSpaceGroup = SpaceGroup::Find(sg);
delete sg;
if (mSpaceGroup != NULL)
// set the space group name to Hall symbol
mSpacegroupSymbolHall = mSpaceGroup->GetHallName();
}
