void fingerprint2::DoRings()
{
//For each complete ring fragment, find its largest chemically identical representation
//by rotating and reversing, and insert into the main set of fragments
SetItr itr;
for(itr=ringset.begin();itr!=ringset.end();++itr)
{
vector<int> t1(*itr); //temporary copy
vector<int> maxring(*itr); //the current largest vector
unsigned int i;
for(i=0;i<t1.size()/2;++i)
{
//rotate atoms in ring
rotate(t1.begin(),t1.begin()+2,t1.end());
if(t1>maxring)
maxring=t1;
//reverse the direction around ring
vector<int> t2(t1);
reverse(t2.begin()+1, t2.end());
if(t2>maxring)
maxring=t2;
}
fragset.insert(maxring);
//PrintFpt(maxring,0);
}
}
void
Fingerprint::_doRings(void)
{
std::set<std::vector<int> >::iterator itr;
for (itr = _ringset.begin(); itr != _ringset.end(); ++itr)
{
std::vector<int> t1(*itr);
std::vector<int> maxring(*itr);
for (unsigned int i = 0; i < t1.size() / 2; ++i)
{
rotate(t1.begin(), t1.begin() + 2, t1.end());
if (t1 > maxring)
{
maxring = t1;
}
int tmp = t1[0];
t1[0] = 0;
_fragset.insert(t1);
t1[0] = tmp;
std::vector<int> t2(t1);
reverse(t2.begin() + 1, t2.end());
if (t2 > maxring)
{
maxring = t2;
}
}
_fragset.insert(maxring);
}
}
