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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"
namespace OpenBabel {
bool ReadAmberPrep(istream &ifs,OBMol &mol,char *title)
{
char buffer[BUFF_SIZE];
string str,str1;
OBAtom *atom;
OBInternalCoord *coord;
vector<string> vs;
vector<OBInternalCoord*> internals;
mol.BeginModify();
while (ifs.getline(buffer,BUFF_SIZE))
{
tokenize(vs,buffer);
if (vs.size() > 8)
{
atom = mol.NewAtom();
coord = new OBInternalCoord();
if (mol.NumAtoms() > 1)
coord->_a = mol.GetAtom(atoi(vs[4].c_str()));
if (mol.NumAtoms() > 2)
coord->_b = mol.GetAtom(atoi(vs[5].c_str()));
if (mol.NumAtoms() > 3)
coord->_c = mol.GetAtom(atoi(vs[6].c_str()));
coord->_dst = atof(vs[7].c_str());
coord->_ang = atof(vs[8].c_str());
coord->_tor = atof(vs[9].c_str());
internals.push_back(coord);
atom->SetAtomicNum(etab.GetAtomicNum(vs[1].c_str()));
if (!ifs.getline(buffer,BUFF_SIZE)) break;
tokenize(vs,buffer);
}
}
InternalToCartesian(internals,mol);
mol.EndModify();
mol.ConnectTheDots();
mol.PerceiveBondOrders();
mol.SetTitle(title);
return(true);
}
} // namespace
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