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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 ReadUnichem(istream &ifs,OBMol &mol,char *title)
{
int i;
int natoms;
char buffer[BUFF_SIZE];
ifs.getline(buffer,BUFF_SIZE);
ifs.getline(buffer,BUFF_SIZE);
sscanf(buffer,"%d", &natoms);
if (!natoms) return(false);
mol.ReserveAtoms(natoms);
string str;
float x,y,z;
OBAtom *atom;
vector<string> vs;
for (i = 1; i <= natoms; i ++)
{
if (!ifs.getline(buffer,BUFF_SIZE)) return(false);
tokenize(vs,buffer);
if (vs.size() != 4) return(false);
atom = mol.NewAtom();
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); //set coordinates
//set atomic number
atom->SetAtomicNum(atoi((char*)vs[0].c_str()));
}
mol.ConnectTheDots();
mol.PerceiveBondOrders();
mol.SetTitle(title);
return(true);
}
bool WriteUnichem(ostream &ofs,OBMol &mol)
{
unsigned int i;
char buffer[BUFF_SIZE];
ofs << mol.GetTitle() << endl;
ofs << mol.NumAtoms() << endl;
OBAtom *atom;
string str,str1;
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
sprintf(buffer,"%3d%15.5f%15.5f%15.5f",
atom->GetAtomicNum(),
atom->GetX(),
atom->GetY(),
atom->GetZ());
ofs << buffer << endl;
}
return(true);
}
}
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