void OpTransform::ParseLine(const char *buffer)
{
vector<string> vs;
if (buffer[0] == '#')
return;
if (EQn(buffer,"TRANSFORM",7))
{
//Split into TRANSFORM reactantSMARTS ProductSMARTS
tokenize(vs, buffer, " >\t\n");
OBChemTsfm tr;
if (vs.empty() || vs.size() < 3 || vs[1].empty() || vs[2].empty())
{
string mes("Could not parse line:\n");
obErrorLog.ThrowError(__FUNCTION__, mes + buffer, obWarning);
}
else
{
if(!tr.Init(vs[1],vs[2]))
{
string mes("Could not make valid transform from the line:\n");
obErrorLog.ThrowError(__FUNCTION__, mes + buffer, obWarning);
}
else
_transforms.push_back(tr);
}
}
}
void OBPhModel::ParseLine(const char *buffer)
{
vector<string> vs;
OBSmartsPattern *sp;
if (buffer[0] == '#')
return;
if (EQn(buffer,"TRANSFORM",7))
{
tokenize(vs,buffer);
if (vs.size() < 5)
{
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
return;
}
OBChemTsfm *tsfm = new OBChemTsfm;
if (!tsfm->Init(vs[1],vs[3]))
{
delete tsfm;
tsfm = NULL;
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
return;
}
_vtsfm.push_back(tsfm);
_vpKa.push_back(atof(vs[4].c_str()));
}
else if (EQn(buffer,"SEEDCHARGE",10))
{
tokenize(vs,buffer);
if (vs.size() < 2)
{
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
return;
}
sp = new OBSmartsPattern;
if (!sp->Init(vs[1]) || (vs.size()-2) != sp->NumAtoms())
{
delete sp;
sp = NULL;
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
return;
}
vector<double> vf;
vector<string>::iterator i;
for (i = vs.begin()+2;i != vs.end();++i)
vf.push_back(atof((char*)i->c_str()));
_vschrg.push_back(pair<OBSmartsPattern*,vector<double> > (sp,vf));
}
}
