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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"
using namespace std;
namespace OpenBabel {
//
//member functions for OBGenericData class
//
OBGenericData::OBGenericData()
{
_type = obUndefinedData;
_attr = "undefined";
}
OBGenericData::OBGenericData(const OBGenericData &src)
{
_type = src.GetDataType();
_attr = src.GetAttribute();
}
//
//member functions for OBCommentData class
//
OBCommentData::OBCommentData()
{
_type = obCommentData;
_attr = "Comment";
}
OBCommentData::OBCommentData(const OBCommentData &src)
{
_type = obCommentData;
_attr = "Comment";
_data = src.GetData();
}
//
//member functions for OBExternalBond class
//
OBExternalBond::OBExternalBond(OBAtom *atom,OBBond *bond,int idx)
{
_idx = idx;
_atom = atom;
_bond = bond;
}
OBExternalBond::OBExternalBond(const OBExternalBond &src)
{
_idx = src.GetIdx();
_atom = src.GetAtom();
_bond = src.GetBond();
}
//
//member functions for OBExternalBondData class
//
OBExternalBondData::OBExternalBondData()
{
_type = obExternalBondData;
_attr = "ExternalBondData";
}
void OBExternalBondData::SetData(OBAtom *atom,OBBond *bond,int idx)
{
OBExternalBond xb(atom,bond,idx);
_vexbnd.push_back(xb);
}
//
//member functions for OBCompressData class
//
OBCompressData::OBCompressData()
{
_size = 0;
_data = (unsigned char*)NULL;
_type = obCompressData;
_attr = "CompressData";
}
OBCompressData::~OBCompressData()
{
if (_data) {delete [] _data; _data = (unsigned char*)NULL;}
}
void OBCompressData::SetData(unsigned char *d,int size)
{
if (size <= 0) return;
if (_data) {delete [] _data; _data = (unsigned char*)NULL;}
_data = new unsigned char[size];
memcpy(_data,(char*) d, size);
_size = size;
}
//
//member functions for OBPairData class
//
OBPairData::OBPairData()
{
_type = obPairData;
_attr = "PairData";
}
//
//member functions for OBVirtualBond class
//OBVirtualBond is used to temporarily store bonds that reference
//an atom that has not yet been added to a molecule
//
OBVirtualBond::OBVirtualBond()
{
_type = obVirtualBondData;
_attr = "VirtualBondData";
_bgn = _end = _ord = 0;
}
OBVirtualBond::OBVirtualBond(int bgn,int end,int ord,int stereo)
{
_type = obVirtualBondData;
_attr = "VirtualBondData";
_bgn = bgn;
_end = end;
_ord = ord;
_stereo = stereo;
}
//
//member functions for OBRingData class - stores SSSR set
//
OBRingData::OBRingData()
{
_type = obRingData;
_attr = "RingData";
_vr.clear();
}
} //end namespace OpenBabel
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