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/**********************************************************************
Copyright (C) 1998-2001 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"
#include "typer.h"
using namespace std;
namespace OpenBabel {
bool ReadCCC(istream &ifs,OBMol &mol,char *title)
{
char buffer[BUFF_SIZE];
ifs.getline(buffer,BUFF_SIZE);
if (strlen(buffer) > 5) mol.SetTitle(&buffer[5]);
mol.SetEnergy(0.0);
int natoms;
ifs.getline(buffer,BUFF_SIZE);
sscanf(buffer,"%*s%d",&natoms);
mol.ReserveAtoms(natoms);
int end,order;
float x,y,z;
OBAtom atom;
Vector v;
vector<string> vs;
char element[3];
element[2] = '\0';
for (int i = 1;i <= natoms;i++)
{
if (!ifs.getline(buffer,BUFF_SIZE)) return(false);
atom.Clear();
element[0] = buffer[0];
element[1] = (buffer[1] != ' ') ? buffer[1]:'\0';
atom.SetAtomicNum(etab.GetAtomicNum(element));
sscanf(&buffer[15],"%f%f%f",&x,&y,&z);
v.Set(x,y,z);
atom.SetVector(v);
if (!mol.AddAtom(atom)) return(false);
tokenize(vs,&buffer[60]);
vector<string>::iterator j;
for (j = vs.begin();j != vs.end();j++)
if (!j->empty())
{
//get the bond order
switch((char)(*j)[j->size()-1])
{
case 'S': order = 1; break;
case 'D': order = 2; break;
case 'T': order = 3; break;
default: order = 1;
}
(*j)[j->size()-1] = ' ';
end = atoi(j->c_str());
if (i>end)
mol.AddBond(i,end,order);
}
}
return(true);
}
}
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