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/**********************************************************************
Copyright (C) 2000 by OpenEye Scientific Software, Inc.
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include "mol.h"
using namespace std;
namespace OpenBabel {
bool ReadBiosymCAR(istream &ifs,OBMol &mol,char *title)
{
char buffer[BUFF_SIZE];
string str;
float x,y,z;
OBAtom *atom;
vector<string> vs;
mol.BeginModify();
while (ifs.getline(buffer,BUFF_SIZE))
{
if(strstr(buffer,"PBC") != NULL)
{
if(strstr(buffer,"ON") != NULL)
{
ifs.getline(buffer,BUFF_SIZE);
ifs.getline(buffer,BUFF_SIZE);
ifs.getline(buffer,BUFF_SIZE);
}
else
{
ifs.getline(buffer,BUFF_SIZE);
ifs.getline(buffer,BUFF_SIZE);
}
break;
}
}
while (ifs.getline(buffer,BUFF_SIZE))
{
if(strstr(buffer,"end") != NULL)
break;
atom = mol.NewAtom();
tokenize(vs,buffer);
atom->SetAtomicNum(etab.GetAtomicNum(vs[7].c_str()));
x = atof((char*)vs[1].c_str());
y = atof((char*)vs[2].c_str());
z = atof((char*)vs[3].c_str());
atom->SetVector(x,y,z);
}
mol.EndModify();
mol.ConnectTheDots();
mol.PerceiveBondOrders();
mol.SetTitle(title);
return(true);
}
} // namespace
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