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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"
namespace OpenBabel
{
bool WriteCache(ostream &ofs,OBMol &mol)
{
char type_name[10];
char buffer[BUFF_SIZE];
mol.Kekulize();
ofs << "molstruct88_Apr_30_1993_11:02:29 <molecule> 0x1d00" << endl;
ofs << "Written by Molecular Editor on <date>" << endl;
ofs << "Using data dictionary 9/9/93 4:47 AM" << endl;
ofs << "Version 6" << endl;
ofs << "local_transform" << endl;
ofs << "0.100000 0.000000 0.000000 0.000000" << endl;
ofs << "0.000000 0.100000 0.000000 0.000000" << endl;
ofs << "0.000000 0.000000 0.100000 0.000000" << endl;
ofs << "0.000000 0.000000 0.000000 1.000000" << endl;
ofs << "object_class atom" << endl;
ofs << "property xyz_coordinates MoleculeEditor angstrom 6 3 FLOAT" << endl;
ofs << "property anum MoleculeEditor unit 0 1 INTEGER" << endl;
ofs << "property sym MoleculeEditor noUnit 0 2 STRING" << endl;
ofs << "property chrg MoleculeEditor charge_au 0 1 INTEGER" << endl;
ofs << "property rflag MoleculeEditor noUnit 0 1 HEX" << endl;
ofs << "ID xyz_coordinates anum sym chrg rflag" << endl;
OBAtom *atom;
vector<OBNodeBase*>::iterator i;
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
strcpy(type_name,etab.GetSymbol(atom->GetAtomicNum()));
sprintf(buffer,"%3d %10.6f %10.6f %10.6f %2d %2s %2d 0x7052",
atom->GetIdx(),
atom->x(),
atom->y(),
atom->z(),
atom->GetAtomicNum(),
type_name,
atom->GetFormalCharge());
ofs << buffer << endl;
}
ofs << "property_flags:" << endl;
ofs << "object_class bond" << endl;
ofs << "property rflag MoleculeEditor noUnit 0 1 HEX" << endl;
ofs << "property type MoleculeEditor noUnit 0 1 NAME" << endl;
ofs << "property bond_order MoleculeEditor noUnit 4 1 FLOAT" << endl;
ofs << "ID rflag type bond_order" << endl;
char bstr[10];
OBBond *bond;
vector<OBEdgeBase*>::iterator j;
for (bond = mol.BeginBond(j);bond;bond = mol.NextBond(j))
{
switch (bond->GetBO())
{
case 1: strcpy(bstr,"single"); break;
case 2: strcpy(bstr,"double"); break;
case 3: strcpy(bstr,"triple"); break;
default: strcpy(bstr,"weak");
}
sprintf(buffer,"%3d 0x7005 %s", bond->GetIdx()+1,bstr);
ofs << buffer << endl;
}
ofs << "property_flags:" << endl;
ofs << "object_class connector" << endl;
ofs << "property dflag MoleculeEditor noUnit 0 1 HEX" << endl;
ofs << "property objCls1 MoleculeEditor noUnit 0 1 NAME" << endl;
ofs << "property objCls2 MoleculeEditor noUnit 0 1 NAME" << endl;
ofs << "property objID1 MoleculeEditor noUnit 0 1 INTEGER" << endl;
ofs << "property objID2 MoleculeEditor noUnit 0 1 INTEGER" << endl;
ofs << "ID dflag objCls1 objCls2 objID1 objID2" << endl;
int k;
for (bond = mol.BeginBond(j),k=1;bond;bond = mol.NextBond(j))
{
sprintf(buffer,"%3d 0xa1 atom bond %d %d",
k++,bond->GetBeginAtomIdx(),bond->GetIdx()+1);
ofs << buffer << endl;
sprintf(buffer,"%3d 0xa1 atom bond %d %d",
k++,bond->GetEndAtomIdx(),bond->GetIdx()+1);
ofs << buffer << endl;
}
sprintf(buffer,"property_flags:"); ofs << buffer << endl;
return(true);
}
}
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