src/openbabel/parsmart.hpp

/**********************************************************************
parsmart.h - Daylight SMARTS parser.
 
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 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_PARSMART_H
#define OB_PARSMART_H

#include <string>
#include <vector>

#include "mol.hpp"

/*==========================*/
/*  SMARTS Data Structures  */
/*==========================*/

#define AE_LEAF      0x01
#define AE_RECUR     0x02
#define AE_NOT       0x03
#define AE_ANDHI     0x04
#define AE_OR        0x05
#define AE_ANDLO     0x06

#define AL_CONST     0x01
#define AL_MASS      0x02
#define AL_AROM      0x03
#define AL_ELEM      0x04
#define AL_HCOUNT    0x05
#define AL_NEGATIVE  0x06
#define AL_POSITIVE  0x07
#define AL_CONNECT   0x08
#define AL_DEGREE    0x09
#define AL_IMPLICIT  0x0a
#define AL_RINGS     0x0b
#define AL_SIZE      0x0c
#define AL_VALENCE   0x0d
#define AL_CHIRAL    0x0e
#define AL_HYB       0x0f
#define AL_CLOCKWISE     1
#define AL_ANTICLOCKWISE 2

namespace OpenBabel
{

//! \brief A SMARTS parser internal atomic expression
typedef union _AtomExpr {
    int type;
    struct
    {
        int type;
        int prop;
        int value;
    }
    leaf;
    struct
    {
        int type;
        void *recur;
    }
    recur;
    struct
    {
        int type;
        union _AtomExpr *arg;
    }
    mon;
    struct
    {
        int type;
        union _AtomExpr *lft;
        union _AtomExpr *rgt;
    }
    bin;
} AtomExpr;

#define BE_LEAF      0x01
#define BE_ANDHI     0x02
#define BE_ANDLO     0x03
#define BE_NOT       0x04
#define BE_OR        0x05

#define BL_CONST     0x01
#define BL_TYPE      0x02

#define BT_SINGLE     0x01
#define BT_DOUBLE     0x02
#define BT_TRIPLE     0x03
#define BT_AROM       0x04
#define BT_UP         0x05
#define BT_DOWN       0x06
#define BT_UPUNSPEC   0x07
#define BT_DOWNUNSPEC 0x08
#define BT_RING       0x09

//! \brief A SMARTS parser internal bond expression
typedef union _BondExpr {
    int type;
    struct
    {
        int type;
        int prop;
        int value;
    }
    leaf;
    struct
    {
        int type;
        union _BondExpr *arg;
    }
    mon;
    struct
    {
        int type;
        union _BondExpr *lft;
        union _BondExpr *rgt;
    }
    bin;
} BondExpr;

//! \brief A SMARTS parser internal bond specification
typedef struct
{
    BondExpr *expr;
    int src,dst;
    int visit;
    bool grow;
}
BondSpec;

//! \brief A SMARTS parser internal bond specification
typedef struct
{
    AtomExpr *expr;
    int visit;
    int part;
    int chiral_flag;
    int vb;
}
AtomSpec;

//! \brief A SMARTS parser internal pattern
typedef struct
{
    int aalloc,acount;
    int balloc,bcount;
    bool ischiral;
    AtomSpec *atom;
    BondSpec *bond;
    int parts;
}
Pattern;

// class introduction in parsmart.cpp
//! \brief SMARTS (SMiles ARbitrary Target Specification) substructure searching
class OBAPI OBSmartsPattern
{
protected:
    std::vector<bool>                   _growbond;
    std::vector<std::vector<int> >      _mlist;
    Pattern                             *_pat;
    std::string                         _str;

public:
    OBSmartsPattern()
    {
        _pat=NULL;
    }
    virtual ~OBSmartsPattern();

    OBSmartsPattern(const OBSmartsPattern& cp)
    {
        _pat = NULL;
        *this = cp;
    }
    OBSmartsPattern& operator=(const OBSmartsPattern& cp)
    {
        if (_pat)
            delete [] _pat;
        _pat = NULL;
        std::string s = cp._str;
        Init(s);
        return (*this);
    }

    unsigned int NumMatches() const
    {
        return (unsigned int)_mlist.size();
    }
    unsigned int NumAtoms()   const
    {
        return _pat ? _pat->acount : 0;
    }
    unsigned int NumBonds()   const
    {
        return _pat ? _pat->bcount : 0;
    }

    int          GetAtomicNum(int);
    void         GetBond(int&,int&,int&,int);
    int          GetCharge(int);
    const std::string &GetSMARTS() const
    {
        return _str;
    }
    std::string  &GetSMARTS()
    {
        return _str;
    }
    int          GetVectorBinding(int idx) const
    {
        return(_pat->atom[idx].vb);
    }
    bool         Empty()                   const
    {
        return(_pat == NULL);
    }
    bool         IsValid()                 const
    {
        return(_pat != NULL);
    }
    bool         Init(const char*);
    bool         Init(const std::string&);
    void         WriteMapList(std::ostream&);

    bool Match(OBMol &mol, bool single=false);
    bool RestrictedMatch(OBMol &mol, std::vector<std::pair<int,int> > &pairs, bool single=false);
    bool RestrictedMatch(OBMol &mol, OBBitVec &bv, bool single=false);

    std::vector<std::vector<int> > &GetMapList()
    {
        return(_mlist);
    }
    std::vector<std::vector<int> > &GetUMapList();
    std::vector<std::vector<int> >::iterator BeginMList()
    {
        return(_mlist.begin());
    }
    std::vector<std::vector<int> >::iterator EndMList()
    {
        return(_mlist.end());
    }
};

//! Performs fast, exhaustive matching used to find just a single match in match() using recursion and explicit stack handling.
class OBAPI OBSSMatch //used for fast exhaustive matching
{
protected:
    bool        *_uatoms;
    OBMol       *_mol;
    Pattern     *_pat;
    std::vector<int>  _map;

public:
    OBSSMatch(OBMol&,Pattern*);
    ~OBSSMatch();
    void Match(std::vector<std::vector<int> > &v, int bidx=-1);
};

void SmartsLexReplace(std::string &,
                      std::vector<std::pair<std::string,std::string> > &);

} // end namespace OpenBabel

#endif // OB_PARSMART_H

//! \file parsmart.h
//! \brief Daylight SMARTS parser.
Revision:	741
Committed:	Wed Nov 16 19:42:11 2005 UTC (19 years, 5 months ago) by tim
File size:	6285 byte(s)
Log Message:	adding openbabel
#	User	Rev	Content
1	tim	741	/**********************************************************************
2			parsmart.h - Daylight SMARTS parser.
3
4			Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
5			Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
6
7			This file is part of the Open Babel project.
8			For more information, see <http://openbabel.sourceforge.net/>
9
10			This program is free software; you can redistribute it and/or modify
11			it under the terms of the GNU General Public License as published by
12			the Free Software Foundation version 2 of the License.
13
14			This program is distributed in the hope that it will be useful,
15			but WITHOUT ANY WARRANTY; without even the implied warranty of
16			MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17			GNU General Public License for more details.
18			***********************************************************************/
19
20			#ifndef OB_PARSMART_H
21			#define OB_PARSMART_H
22
23			#include <string>
24			#include <vector>
25
26			#include "mol.hpp"
27
28			/==========================/
29			/* SMARTS Data Structures */
30			/==========================/
31
32			#define AE_LEAF 0x01
33			#define AE_RECUR 0x02
34			#define AE_NOT 0x03
35			#define AE_ANDHI 0x04
36			#define AE_OR 0x05
37			#define AE_ANDLO 0x06
38
39			#define AL_CONST 0x01
40			#define AL_MASS 0x02
41			#define AL_AROM 0x03
42			#define AL_ELEM 0x04
43			#define AL_HCOUNT 0x05
44			#define AL_NEGATIVE 0x06
45			#define AL_POSITIVE 0x07
46			#define AL_CONNECT 0x08
47			#define AL_DEGREE 0x09
48			#define AL_IMPLICIT 0x0a
49			#define AL_RINGS 0x0b
50			#define AL_SIZE 0x0c
51			#define AL_VALENCE 0x0d
52			#define AL_CHIRAL 0x0e
53			#define AL_HYB 0x0f
54			#define AL_CLOCKWISE 1
55			#define AL_ANTICLOCKWISE 2
56
57			namespace OpenBabel
58			{
59
60			//! \brief A SMARTS parser internal atomic expression
61			typedef union _AtomExpr {
62			int type;
63			struct
64			{
65			int type;
66			int prop;
67			int value;
68			}
69			leaf;
70			struct
71			{
72			int type;
73			void *recur;
74			}
75			recur;
76			struct
77			{
78			int type;
79			union _AtomExpr *arg;
80			}
81			mon;
82			struct
83			{
84			int type;
85			union _AtomExpr *lft;
86			union _AtomExpr *rgt;
87			}
88			bin;
89			} AtomExpr;
90
91			#define BE_LEAF 0x01
92			#define BE_ANDHI 0x02
93			#define BE_ANDLO 0x03
94			#define BE_NOT 0x04
95			#define BE_OR 0x05
96
97			#define BL_CONST 0x01
98			#define BL_TYPE 0x02
99
100			#define BT_SINGLE 0x01
101			#define BT_DOUBLE 0x02
102			#define BT_TRIPLE 0x03
103			#define BT_AROM 0x04
104			#define BT_UP 0x05
105			#define BT_DOWN 0x06
106			#define BT_UPUNSPEC 0x07
107			#define BT_DOWNUNSPEC 0x08
108			#define BT_RING 0x09
109
110			//! \brief A SMARTS parser internal bond expression
111			typedef union _BondExpr {
112			int type;
113			struct
114			{
115			int type;
116			int prop;
117			int value;
118			}
119			leaf;
120			struct
121			{
122			int type;
123			union _BondExpr *arg;
124			}
125			mon;
126			struct
127			{
128			int type;
129			union _BondExpr *lft;
130			union _BondExpr *rgt;
131			}
132			bin;
133			} BondExpr;
134
135			//! \brief A SMARTS parser internal bond specification
136			typedef struct
137			{
138			BondExpr *expr;
139			int src,dst;
140			int visit;
141			bool grow;
142			}
143			BondSpec;
144
145			//! \brief A SMARTS parser internal bond specification
146			typedef struct
147			{
148			AtomExpr *expr;
149			int visit;
150			int part;
151			int chiral_flag;
152			int vb;
153			}
154			AtomSpec;
155
156			//! \brief A SMARTS parser internal pattern
157			typedef struct
158			{
159			int aalloc,acount;
160			int balloc,bcount;
161			bool ischiral;
162			AtomSpec *atom;
163			BondSpec *bond;
164			int parts;
165			}
166			Pattern;
167
168			// class introduction in parsmart.cpp
169			//! \brief SMARTS (SMiles ARbitrary Target Specification) substructure searching
170			class OBAPI OBSmartsPattern
171			{
172			protected:
173			std::vector<bool> _growbond;
174			std::vector<std::vector<int> > _mlist;
175			Pattern *_pat;
176			std::string _str;
177
178			public:
179			OBSmartsPattern()
180			{
181			_pat=NULL;
182			}
183			virtual ~OBSmartsPattern();
184
185			OBSmartsPattern(const OBSmartsPattern& cp)
186			{
187			_pat = NULL;
188			*this = cp;
189			}
190			OBSmartsPattern& operator=(const OBSmartsPattern& cp)
191			{
192			if (_pat)
193			delete [] _pat;
194			_pat = NULL;
195			std::string s = cp._str;
196			Init(s);
197			return (*this);
198			}
199
200			unsigned int NumMatches() const
201			{
202			return (unsigned int)_mlist.size();
203			}
204			unsigned int NumAtoms() const
205			{
206			return _pat ? _pat->acount : 0;
207			}
208			unsigned int NumBonds() const
209			{
210			return _pat ? _pat->bcount : 0;
211			}
212
213			int GetAtomicNum(int);
214			void GetBond(int&,int&,int&,int);
215			int GetCharge(int);
216			const std::string &GetSMARTS() const
217			{
218			return _str;
219			}
220			std::string &GetSMARTS()
221			{
222			return _str;
223			}
224			int GetVectorBinding(int idx) const
225			{
226			return(_pat->atom[idx].vb);
227			}
228			bool Empty() const
229			{
230			return(_pat == NULL);
231			}
232			bool IsValid() const
233			{
234			return(_pat != NULL);
235			}
236			bool Init(const char*);
237			bool Init(const std::string&);
238			void WriteMapList(std::ostream&);
239
240			bool Match(OBMol &mol, bool single=false);
241			bool RestrictedMatch(OBMol &mol, std::vector<std::pair<int,int> > &pairs, bool single=false);
242			bool RestrictedMatch(OBMol &mol, OBBitVec &bv, bool single=false);
243
244			std::vector<std::vector<int> > &GetMapList()
245			{
246			return(_mlist);
247			}
248			std::vector<std::vector<int> > &GetUMapList();
249			std::vector<std::vector<int> >::iterator BeginMList()
250			{
251			return(_mlist.begin());
252			}
253			std::vector<std::vector<int> >::iterator EndMList()
254			{
255			return(_mlist.end());
256			}
257			};
258
259			//! Performs fast, exhaustive matching used to find just a single match in match() using recursion and explicit stack handling.
260			class OBAPI OBSSMatch //used for fast exhaustive matching
261			{
262			protected:
263			bool *_uatoms;
264			OBMol *_mol;
265			Pattern *_pat;
266			std::vector<int> _map;
267
268			public:
269			OBSSMatch(OBMol&,Pattern*);
270			~OBSSMatch();
271			void Match(std::vector<std::vector<int> > &v, int bidx=-1);
272			};
273
274			void SmartsLexReplace(std::string &,
275			std::vector<std::pair<std::string,std::string> > &);
276
277			} // end namespace OpenBabel
278
279			#endif // OB_PARSMART_H
280
281			//! \file parsmart.h
282			//! \brief Daylight SMARTS parser.