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/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (c) 2001-2002 by Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
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.
***********************************************************************/
#ifndef OB_GENERIC_H
#define OB_GENERIC_H
//obData0 through obData9 are data slots that are not used in OpenBabel, and
//are meant for use in derivative programs. Macro definitions can be used
//to define what each data slot is used for.
namespace OpenBabel {
class OBAtom;
class OBBond;
enum obDataType {obUndefinedData,obPairData,obEnergyData,
obCommentData,obCompressData,obExternalBondData,obRotamerList,
obVirtualBondData,obRingData,obData0,obData1,obData2,obData3,
obData4,obData5,obData6,obData7,obData8,obData9};
//base class for generic data - use obData# slots for undefined data types
class OBGenericData
{
protected:
std::string _attr; //attribute tag
obDataType _type;
public:
OBGenericData();
OBGenericData(const OBGenericData&);
virtual ~OBGenericData() {}
void SetAttribute(std::string &v) {_attr = v;}
virtual const std::string &GetAttribute() const {return(_attr);}
obDataType GetDataType() const {return(_type);}
};
class OBCommentData : public OBGenericData
{
protected:
std::string _data;
public:
OBCommentData();
OBCommentData(const OBCommentData&);
void SetData(std::string &data) {_data = data; }
void SetData(const char *d) {_data = d; }
const std::string &GetData() const {return(_data);}
};
class OBExternalBond
{
int _idx;
OBAtom *_atom;
OBBond *_bond;
public:
OBExternalBond() {}
OBExternalBond(OBAtom *,OBBond *,int);
OBExternalBond(const OBExternalBond &);
~OBExternalBond(){}
int GetIdx() const {return(_idx); }
OBAtom *GetAtom() const {return(_atom); }
OBBond *GetBond() const {return(_bond); }
void SetIdx(int idx) {_idx = idx;}
void SetAtom(OBAtom *atom) {_atom = atom;}
void SetBond(OBBond *bond) {_bond = bond;}
};
class OBExternalBondData : public OBGenericData
{
protected:
std::vector<OBExternalBond> _vexbnd;
public:
OBExternalBondData();
void SetData(OBAtom*,OBBond*,int);
std::vector<OBExternalBond> *GetData() {return(&_vexbnd);}
};
class OBCompressData : public OBGenericData
{
protected:
int _size;
unsigned char *_data;
public:
OBCompressData();
~OBCompressData();
void SetData(unsigned char *,int);
int GetSize() {return(_size);}
unsigned char *GetData() {return(_data);}
};
class OBPairData : public OBGenericData //use to store attribute/value relationships
{
protected:
std::string _value;
public:
OBPairData();
void SetValue(const char *v) {_value = v;}
void SetValue(std::string &v) {_value = v;}
std::string &GetValue() {return(_value);}
};
class OBVirtualBond : public OBGenericData
{
protected:
int _bgn;
int _end;
int _ord;
int _stereo;
public:
OBVirtualBond();
OBVirtualBond(int,int,int,int stereo=0);
int GetBgn() {return(_bgn);}
int GetEnd() {return(_end);}
int GetOrder() {return(_ord);}
int GetStereo() {return(_stereo);}
};
class OBRingData : public OBGenericData
{
protected:
std::vector<OBRing*> _vr;
public:
OBRingData();
void SetData(std::vector<OBRing*> &vr) {_vr = vr;}
void PushBack(OBRing *r) {_vr.push_back(r);}
std::vector<OBRing*> &GetData() {return(_vr);}
};
} //end namespace OpenBabel
#endif // OB_GENERIC_H
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