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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 WriteXED(ostream &ofs,OBMol &mol)
{
unsigned int i;
char buffer[BUFF_SIZE];
int type_name, mass;
OBAtom *atom;
OBBond *bond;
string str,str1;
ttab.SetFromType("INT"); ttab.SetToType("XED");
sprintf(buffer,"%10.3f%10i%10i",
mol.GetEnergy(),mol.NumAtoms(),mol.NumBonds());
ofs << buffer << endl;
ofs << "File conversion by Babel" << endl;
for (i = 1; i <= mol.NumBonds(); i++)
{
bond = mol.GetBond(i);
sprintf(buffer,"%8i%8i",
bond->GetBeginAtomIdx(),
bond->GetEndAtomIdx());
ofs << buffer;
if ( !((i+1) % 5) ) ofs << endl;
}
if (mol.NumBonds()%5) ofs << endl;
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
str = atom->GetType();
ttab.Translate(str1,str);
type_name = atoi((char*) str1.c_str());
switch (type_name) {
case 1: case 2: case 3: case 4:
mass=6; break;
case 5: case 6: case 7: case 8: case 9: case 23: case 25:
mass=7; break;
case 10: case 11: case 22: case 24: case 26:
mass=8; break;
case 12: case 13:
mass=16; break;
case 14:
mass=15; break;
case 15:
mass=1; break;
case 16:
mass=9; break;
case 17:
mass=17; break;
case 18:
mass=35; break;
case 19:
mass=53; break;
default:
mass=0;
}
sprintf(buffer,"%6i%15.6f%15.6f%15.6f%6i%12.4f",
mass, atom->GetX(),atom->GetY(),atom->GetZ(), type_name, 0.0f);
ofs << buffer << endl;
}
ofs << " 1 0.0000 0 0.0000" << endl;
return(true);
}
}
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