src/openbabel/chains.hpp

/**********************************************************************
chains.h - Parse for macromolecule chains and residues
 
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 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_CHAINS_H
#define OB_CHAINS_H

#define MaxMonoAtom 20
#define MaxMonoBond 20

namespace OpenBabel
{

  class OBAtom;
  class OBMol;

  //! Structure for atomic patterns (templates) in residues for OBChainsParser
  //! Implementation and documentation in chains.cpp
  typedef struct Template Template;

  //! \brief Perceives peptide or nucleotide chains and residues in an OBMol
  //
  //! Perceive peptide or nucleotide chains and residues from atom connectivity.
  //! Based on original RasMol code by Roger Sayle and modified by Joe Corkery.
  //! For more on Roger's original talk, see:
  //!  http://www.daylight.com/meetings/mug96/sayle/sayle.html
  class OBAPI OBChainsParser
    {
    public:

      OBChainsParser(void);
      ~OBChainsParser(void);

      //! Perceive macromolecular (peptide and nucleotide) residues and chains
      //! \param mol - the molecule to parse and update
      //! \param nukeSingleResidue - if only one residue is found, clear information
      //!   default = false  -- single residue files should still be recognized.
      bool PerceiveChains(OBMol &mol, bool nukeSingleResidue = false);

    private: // internal methods

      bool  DetermineHetAtoms(OBMol &);
      bool  DetermineConnectedChains(OBMol &);
      bool  DeterminePeptideBackbone(OBMol &);
      bool  DeterminePeptideSidechains(OBMol &);
      bool  DetermineNucleicBackbone(OBMol &);
      bool  DetermineNucleicSidechains(OBMol &);
      bool  DetermineHydrogens(OBMol &);

      void  SetupMol(OBMol &);
      void  SetResidueInformation(OBMol &, bool nukeSingleResidue);
      void  ClearResidueInformation(OBMol &);
      void  CleanupMol(void);

      void  AssignResidue(OBMol &, int, int, int);
      int   IdentifyResidue(void *, OBMol &, int, int); // ByteCode *

      void  DefineMonomer(void **, int, char *); // ByteCode **
      int   IdentifyElement(char *);

      bool  MatchConstraint(OBAtom *, int);
      bool  Match2Constraints(Template *, OBAtom *, OBAtom *);
      bool  Match3Constraints(Template *, OBAtom *, OBAtom *, OBAtom *);
      bool  Match4Constraints(Template *, OBAtom *, OBAtom *, OBAtom *, OBAtom *);

      void  ConstrainBackbone(OBMol &, Template *, int);

      int   RecurseChain(OBMol &, int, int);
      void  TraceNucleicChain(OBMol &, int, int);
      void  TracePeptideChain(OBMol &, int, int);

      char *ParseSmiles(char *, int);

    private: // members

      void *PDecisionTree; // ByteCode *
      void *NDecisionTree; // ByteCode *

      int   ResMonoAtom[MaxMonoAtom];
      int   ResMonoBond[MaxMonoBond];

      unsigned short *bitmasks;
      unsigned char  *resids;
      unsigned char  *flags;
      bool           *hetflags;
      short          *atomids;
      short          *resnos;
      short          *sernos; //!< array of residue serial numbers
      char           *hcounts;
      char           *chains;
    };

}
#endif // OB_CHAINS_H

//! \file chains.h
//! \brief Parse for macromolecule chains and residues.
Revision:	1081
Committed:	Thu Oct 19 20:49:05 2006 UTC (19 years ago) by gezelter
File size:	3877 byte(s)
Log Message:	updated OpenBabel to version 2.0.2
#	Content
1	/**********************************************************************
2	chains.h - Parse for macromolecule chains and residues
3
4	Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
5	Some portions Copyright (C) 2001-2006 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_CHAINS_H
21	#define OB_CHAINS_H
22
23	#define MaxMonoAtom 20
24	#define MaxMonoBond 20
25
26	namespace OpenBabel
27	{
28
29	class OBAtom;
30	class OBMol;
31
32	//! Structure for atomic patterns (templates) in residues for OBChainsParser
33	//! Implementation and documentation in chains.cpp
34	typedef struct Template Template;
35
36	//! \brief Perceives peptide or nucleotide chains and residues in an OBMol
37	//
38	//! Perceive peptide or nucleotide chains and residues from atom connectivity.
39	//! Based on original RasMol code by Roger Sayle and modified by Joe Corkery.
40	//! For more on Roger's original talk, see:
41	//! http://www.daylight.com/meetings/mug96/sayle/sayle.html
42	class OBAPI OBChainsParser
43	{
44	public:
45
46	OBChainsParser(void);
47	~OBChainsParser(void);
48
49	//! Perceive macromolecular (peptide and nucleotide) residues and chains
50	//! \param mol - the molecule to parse and update
51	//! \param nukeSingleResidue - if only one residue is found, clear information
52	//! default = false -- single residue files should still be recognized.
53	bool PerceiveChains(OBMol &mol, bool nukeSingleResidue = false);
54
55	private: // internal methods
56
57	bool DetermineHetAtoms(OBMol &);
58	bool DetermineConnectedChains(OBMol &);
59	bool DeterminePeptideBackbone(OBMol &);
60	bool DeterminePeptideSidechains(OBMol &);
61	bool DetermineNucleicBackbone(OBMol &);
62	bool DetermineNucleicSidechains(OBMol &);
63	bool DetermineHydrogens(OBMol &);
64
65	void SetupMol(OBMol &);
66	void SetResidueInformation(OBMol &, bool nukeSingleResidue);
67	void ClearResidueInformation(OBMol &);
68	void CleanupMol(void);
69
70	void AssignResidue(OBMol &, int, int, int);
71	int IdentifyResidue(void , OBMol &, int, int); // ByteCode
72
73	void DefineMonomer(void *, int, char ); // ByteCode **
74	int IdentifyElement(char *);
75
76	bool MatchConstraint(OBAtom *, int);
77	bool Match2Constraints(Template , OBAtom , OBAtom *);
78	bool Match3Constraints(Template , OBAtom , OBAtom , OBAtom );
79	bool Match4Constraints(Template , OBAtom , OBAtom , OBAtom , OBAtom *);
80
81	void ConstrainBackbone(OBMol &, Template *, int);
82
83	int RecurseChain(OBMol &, int, int);
84	void TraceNucleicChain(OBMol &, int, int);
85	void TracePeptideChain(OBMol &, int, int);
86
87	char ParseSmiles(char , int);
88
89	private: // members
90
91	void PDecisionTree; // ByteCode
92	void NDecisionTree; // ByteCode
93
94	int ResMonoAtom[MaxMonoAtom];
95	int ResMonoBond[MaxMonoBond];
96
97	unsigned short *bitmasks;
98	unsigned char *resids;
99	unsigned char *flags;
100	bool *hetflags;
101	short *atomids;
102	short *resnos;
103	short *sernos; //!< array of residue serial numbers
104	char *hcounts;
105	char *chains;
106	};
107
108	}
109	#endif // OB_CHAINS_H
110
111	//! \file chains.h
112	//! \brief Parse for macromolecule chains and residues.