src/openbabel/obiter.cpp

/**********************************************************************
obiter.cpp - STL-style iterators for Open Babel
 
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.
***********************************************************************/

#include <vector>

#include "mol.hpp"
#include "obiter.hpp"

using namespace std;

namespace OpenBabel
{

  /** \class OBMolAtomIter

  To facilitate iteration through all atoms in a molecule, without resorting
  to atom indexes (which may change in the future) or the OBMol::BeginAtom()
  and OBMol::NextAtom() methods which may be deprecated in the future.

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_ATOMS_OF_MOL(a,m)     for( OBMolAtomIter     a(m); a; a++ )
  \endcode

  Here is an example:
  \code
     #include "obiter.hpp"
   #include "mol.hpp"

   OBMol mol;
   double exactMass = 0.0f;
   FOR_ATOMS_OF_MOL(a, mol)
   {
  // The variable a behaves like OBAtom* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*a
  
       exactMass +=  a->GetExactMass();
   }
  \endcode
  **/

  OBMolAtomIter::OBMolAtomIter(OBMol *mol)
  {
    _parent = mol;
    _ptr = _parent->BeginAtom(_i);
  }

  OBMolAtomIter::OBMolAtomIter(OBMol &mol)
  {
    _parent = &mol;
    _ptr = _parent->BeginAtom(_i);
  }

  OBMolAtomIter::OBMolAtomIter(const OBMolAtomIter &ai)
  {
    _parent = ai._parent;
    _ptr = ai._ptr;
    _i = ai._i;
  }

  OBMolAtomIter& OBMolAtomIter::operator=(const OBMolAtomIter &ai)
  {
    if (this != &ai)
      {
        _parent = ai._parent;
        _ptr = ai._ptr;
        _i = ai._i;
      }
    return *this;
  }

  OBMolAtomIter OBMolAtomIter::operator++(int)
  {
    _ptr = _parent->NextAtom(_i);
    return *this;
  }


  /** \class OBMolBondIter

  To facilitate iteration through all bonds in a molecule, without resorting
  to bond indexes (which may change in the future) or the OBMol::BeginBond()
  and OBMol::NextBond() methods which may be deprecated in the future.

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_BONDS_OF_MOL(b,m)     for( OBMolBondIter     b(m); b; b++ )
  \endcode

  Here is an example:
  \code
   #include "obiter.hpp"
   #include "mol.hpp"

   OBMol mol;
   unsigned int bondOrderSum = 0;
   FOR_BONDS_OF_MOL(b, mol)
   {
  // The variable b behaves like OBBond* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*b
       bondOrderSum +=  b->GetBO();
   }
  \endcode
  **/

  OBMolBondIter::OBMolBondIter(OBMol *mol)
    {
        _parent = mol;
        _ptr = _parent->BeginBond(_i);
    }

  OBMolBondIter::OBMolBondIter(OBMol &mol)
    {
        _parent = &mol;
        _ptr = _parent->BeginBond(_i);
    }

  OBMolBondIter::OBMolBondIter(const OBMolBondIter &bi)
    {
        _parent = bi._parent;
        _ptr = bi._ptr;
        _i = bi._i;
    }

  OBMolBondIter& OBMolBondIter::operator=(const OBMolBondIter &bi)
    {
        if (this != &bi)
        {
            _parent = bi._parent;
            _ptr = bi._ptr;
            _i = bi._i;
        }
        return *this;
    }

  OBMolBondIter OBMolBondIter::operator++(int)
    {
        _ptr = _parent->NextBond(_i);
        return *this;
    }

  /** \class OBAtomAtomIter

  To facilitate iteration through all neighbors of an atom, without resorting
  to bond indexes (which may change in the future) or the OBAtom::BeginNbr()
  and OBAtom::NextNbr() methods which may be deprecated in the future.

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_NBORS_OF_ATOM(a,p)     for( OBAtomAtomIter     a(p); a; a++ )
  \endcode

  Here is an example:
  \code
   #include "obiter.hpp"
   #include "mol.hpp"

   OBMol mol;
   FOR_ATOMS_OF_MOL(a, mol)
   {
  // The variable a behaves like OBAtom* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*a
  FOR_NBORS_OF_ATOM(b, &*a)
      {
         ...
      }
   }
  \endcode
  **/

  OBAtomAtomIter::OBAtomAtomIter(OBAtom *atm)
  {
    _parent = atm;
    _ptr = _parent->BeginNbrAtom(_i);
  }

  OBAtomAtomIter::OBAtomAtomIter(OBAtom &atm)
    {
        _parent = &atm;
        _ptr = _ptr->BeginNbrAtom(_i);
    }

  OBAtomAtomIter::OBAtomAtomIter(const OBAtomAtomIter &ai)
    {
        _parent = ai._parent;
        _ptr = ai._ptr;
        _i = ai._i;
    }

  OBAtomAtomIter& OBAtomAtomIter::operator=(const OBAtomAtomIter &ai)
    {
        if (this != &ai)
        {
            _parent = ai._parent;
            _ptr = ai._ptr;
            _i = ai._i;
        }
        return *this;
    }

  OBAtomAtomIter OBAtomAtomIter::operator++(int)
    {
        _ptr = _parent->NextNbrAtom(_i);
        return *this;
    }

  /** \class OBAtomBondIter

  To facilitate iteration through all bonds on an atom, without resorting
  to bond indexes (which may change in the future) or the OBAtom::BeginBond()
  and OBAtom::NextBond() methods which may be deprecated in the future

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_BONDS_OF_ATOM(b,p)     for( OBAtomBondIter     b(p); b; b++ )
  \endcode

  Here is an example:
  \code
   #include "obiter.hpp"
   #include "mol.hpp"

   OBAtom atom;
   unsigned int tripleBondCount;
   FOR_BONDS_OF_ATOM(b, atom)
   {
  // The variable b behaves like OBBond* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*b
      if (b->GetBO() == 3)
         tripleBondCount++;
   }
  \endcode
  **/

  OBAtomBondIter::OBAtomBondIter(OBAtom *atm)
    {
        _parent = atm;
        _ptr = _parent->BeginBond(_i);
    }

  OBAtomBondIter::OBAtomBondIter(OBAtom &atm)
    {
        _parent = &atm;
        _ptr = _parent->BeginBond(_i);
    }

  OBAtomBondIter::OBAtomBondIter(const OBAtomBondIter &bi)
    {
        _parent = bi._parent;
        _ptr = bi._ptr;
        _i = bi._i;
    }

  OBAtomBondIter& OBAtomBondIter::operator=(const OBAtomBondIter &bi)
    {
        if (this != &bi)
        {
            _parent = bi._parent;
            _ptr = bi._ptr;
            _i = bi._i;
        }
        return *this;
    }

  OBAtomBondIter OBAtomBondIter::operator++(int)
    {
        _ptr = _parent->NextBond(_i);
        return *this;
    }

  /** \class OBResidueIter

  To facilitate iteration through all residues in a molecule, without resorting
  to residue indexes (which may change in the future) or the OBMol::BeginResidue()
  and OBMol::NextResidue() methods which may be deprecated in the future.

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_RESIDUES_OF_MOL(a,m)     for( OBResidueIter     a(m); a; a++ )
  \endcode

  Here is an example:
  \code
   #include "obiter.hpp"
   #include "mol.hpp"

   OBMol mol;
   FOR_RESIDUES_OF_MOL(r, mol)
   {
  // The variable r behaves like OBResidue* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*r

     if (r->GetName() == resname && r->GetNum() == rnum) 
     {
       // got a match, let's go to work
       ...
     }
   }
  \endcode
  **/

  OBResidueIter::OBResidueIter(OBMol *mol)
    {
        _parent = mol;
        _ptr = _parent->BeginResidue(_i);
    }

  OBResidueIter::OBResidueIter(OBMol &mol)
    {
        _parent = &mol;
        _ptr = _parent->BeginResidue(_i);
    }

  OBResidueIter::OBResidueIter(const OBResidueIter &ri)
    {
        _parent = ri._parent;
        _ptr = ri._ptr;
        _i = ri._i;
    }

  OBResidueIter& OBResidueIter::operator=(const OBResidueIter &ri)
    {
        if (this != &ri)
        {
            _parent = ri._parent;
            _ptr = ri._ptr;
            _i = ri._i;
        }
        return *this;
    }

  OBResidueIter OBResidueIter::operator++(int)
    {
        _ptr = _parent->NextResidue(_i);
        return *this;
    }

  /** \class OBResidueAtomIter

  To facilitate iteration through all atoms in a residue, without resorting
  to atom indexes (which may change in the future) or the OBResidue::BeginAtom()
  and OBResidue::NextAtom() methods which may be deprecated in the future.

  This has been made significantly easier by a series of macros in the 
  obiter.h header file:

  \code
    \#define FOR_ATOMS_OF_RESIDUE(a,r)     for( OBResidueAtomIter     a(r); a; a++ )
  \endcode

  Here is an example:
  \code
   #include "obiter.hpp"
   #include "mol.hpp"

   OBMol mol;
   double residueMass = 0.0;
   FOR_RESIDUES_OF_MOL(r, mol)
   {
  // The variable r behaves like OBResidue* when used with -> and * but
  // but needs to be explicitly converted when appearing as a parameter
  // in a function call - use &*r

     if (r->GetName() == resname && r->GetNum() == rnum) 
     {
  FOR_ATOMS_OF_RESIDUE(a, &*r)
         {
           residueMass += a->GetMass();
         }
     }
   }
  \endcode
  **/

  OBResidueAtomIter::OBResidueAtomIter(OBResidue *res)
    {
        _parent = res;
        _ptr    = _parent->BeginAtom(_i);
    }

  OBResidueAtomIter::OBResidueAtomIter(OBResidue &res)
    {
        _parent = &res;
        _ptr    = _parent->BeginAtom(_i);
    }

  OBResidueAtomIter::OBResidueAtomIter(const OBResidueAtomIter &ri)
    {
        _parent = ri._parent;
        _ptr    = ri._ptr;
        _i      = ri._i;
    }

  OBResidueAtomIter & OBResidueAtomIter::operator = (const OBResidueAtomIter &ri)
    {
        if (this != &ri)
        {
            _parent = ri._parent;
            _ptr    = ri._ptr;
            _i      = ri._i;
        }

        return (*this);
    }

  OBResidueAtomIter OBResidueAtomIter::operator++ (int)
    {
        _ptr = _parent->NextAtom(_i);
        return (*this);
    }

} // namespace OpenBabel

//! \file obiter.cpp
//! \brief STL-style iterators for Open Babel.
Revision:	1081
Committed:	Thu Oct 19 20:49:05 2006 UTC (18 years, 6 months ago) by gezelter
File size:	10743 byte(s)
Log Message:	updated OpenBabel to version 2.0.2
#	User	Rev	Content
1	tim	741	/**********************************************************************
2			obiter.cpp - STL-style iterators for Open Babel
3
4			Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
5	gezelter	1081	Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
6	tim	741
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			#include <vector>
21
22			#include "mol.hpp"
23			#include "obiter.hpp"
24
25			using namespace std;
26
27			namespace OpenBabel
28			{
29
30			/** \class OBMolAtomIter
31
32			To facilitate iteration through all atoms in a molecule, without resorting
33			to atom indexes (which may change in the future) or the OBMol::BeginAtom()
34	gezelter	1081	and OBMol::NextAtom() methods which may be deprecated in the future.
35	tim	741
36			This has been made significantly easier by a series of macros in the
37			obiter.h header file:
38
39			\code
40			\#define FOR_ATOMS_OF_MOL(a,m) for( OBMolAtomIter a(m); a; a++ )
41			\endcode
42
43			Here is an example:
44			\code
45			#include "obiter.hpp"
46			#include "mol.hpp"
47
48			OBMol mol;
49			double exactMass = 0.0f;
50			FOR_ATOMS_OF_MOL(a, mol)
51			{
52	gezelter	1081	// The variable a behaves like OBAtom* when used with -> and * but
53			// but needs to be explicitly converted when appearing as a parameter
54			// in a function call - use &*a
55
56	tim	741	exactMass += a->GetExactMass();
57			}
58			\endcode
59			**/
60
61			OBMolAtomIter::OBMolAtomIter(OBMol *mol)
62			{
63			_parent = mol;
64			_ptr = _parent->BeginAtom(_i);
65			}
66
67			OBMolAtomIter::OBMolAtomIter(OBMol &mol)
68			{
69			_parent = &mol;
70			_ptr = _parent->BeginAtom(_i);
71			}
72
73			OBMolAtomIter::OBMolAtomIter(const OBMolAtomIter &ai)
74			{
75			_parent = ai._parent;
76			_ptr = ai._ptr;
77			_i = ai._i;
78			}
79
80			OBMolAtomIter& OBMolAtomIter::operator=(const OBMolAtomIter &ai)
81			{
82			if (this != &ai)
83			{
84			_parent = ai._parent;
85			_ptr = ai._ptr;
86			_i = ai._i;
87			}
88			return *this;
89			}
90
91			OBMolAtomIter OBMolAtomIter::operator++(int)
92			{
93			_ptr = _parent->NextAtom(_i);
94			return *this;
95			}
96
97
98			/** \class OBMolBondIter
99
100			To facilitate iteration through all bonds in a molecule, without resorting
101			to bond indexes (which may change in the future) or the OBMol::BeginBond()
102	gezelter	1081	and OBMol::NextBond() methods which may be deprecated in the future.
103	tim	741
104			This has been made significantly easier by a series of macros in the
105			obiter.h header file:
106
107			\code
108			\#define FOR_BONDS_OF_MOL(b,m) for( OBMolBondIter b(m); b; b++ )
109			\endcode
110
111			Here is an example:
112			\code
113			#include "obiter.hpp"
114			#include "mol.hpp"
115
116			OBMol mol;
117			unsigned int bondOrderSum = 0;
118			FOR_BONDS_OF_MOL(b, mol)
119			{
120	gezelter	1081	// The variable b behaves like OBBond* when used with -> and * but
121			// but needs to be explicitly converted when appearing as a parameter
122			// in a function call - use &*b
123	tim	741	bondOrderSum += b->GetBO();
124			}
125			\endcode
126			**/
127
128			OBMolBondIter::OBMolBondIter(OBMol *mol)
129			{
130			_parent = mol;
131			_ptr = _parent->BeginBond(_i);
132			}
133
134			OBMolBondIter::OBMolBondIter(OBMol &mol)
135			{
136			_parent = &mol;
137			_ptr = _parent->BeginBond(_i);
138			}
139
140			OBMolBondIter::OBMolBondIter(const OBMolBondIter &bi)
141			{
142			_parent = bi._parent;
143			_ptr = bi._ptr;
144			_i = bi._i;
145			}
146
147			OBMolBondIter& OBMolBondIter::operator=(const OBMolBondIter &bi)
148			{
149			if (this != &bi)
150			{
151			_parent = bi._parent;
152			_ptr = bi._ptr;
153			_i = bi._i;
154			}
155			return *this;
156			}
157
158			OBMolBondIter OBMolBondIter::operator++(int)
159			{
160			_ptr = _parent->NextBond(_i);
161			return *this;
162			}
163
164			/** \class OBAtomAtomIter
165
166			To facilitate iteration through all neighbors of an atom, without resorting
167			to bond indexes (which may change in the future) or the OBAtom::BeginNbr()
168	gezelter	1081	and OBAtom::NextNbr() methods which may be deprecated in the future.
169	tim	741
170			This has been made significantly easier by a series of macros in the
171			obiter.h header file:
172
173			\code
174			\#define FOR_NBORS_OF_ATOM(a,p) for( OBAtomAtomIter a(p); a; a++ )
175			\endcode
176
177			Here is an example:
178			\code
179			#include "obiter.hpp"
180			#include "mol.hpp"
181
182			OBMol mol;
183			FOR_ATOMS_OF_MOL(a, mol)
184			{
185	gezelter	1081	// The variable a behaves like OBAtom* when used with -> and * but
186			// but needs to be explicitly converted when appearing as a parameter
187			// in a function call - use &*a
188			FOR_NBORS_OF_ATOM(b, &*a)
189	tim	741	{
190			...
191			}
192			}
193			\endcode
194			**/
195
196			OBAtomAtomIter::OBAtomAtomIter(OBAtom *atm)
197			{
198			_parent = atm;
199			_ptr = _parent->BeginNbrAtom(_i);
200			}
201
202			OBAtomAtomIter::OBAtomAtomIter(OBAtom &atm)
203			{
204			_parent = &atm;
205			_ptr = _ptr->BeginNbrAtom(_i);
206			}
207
208			OBAtomAtomIter::OBAtomAtomIter(const OBAtomAtomIter &ai)
209			{
210			_parent = ai._parent;
211			_ptr = ai._ptr;
212			_i = ai._i;
213			}
214
215			OBAtomAtomIter& OBAtomAtomIter::operator=(const OBAtomAtomIter &ai)
216			{
217			if (this != &ai)
218			{
219			_parent = ai._parent;
220			_ptr = ai._ptr;
221			_i = ai._i;
222			}
223			return *this;
224			}
225
226			OBAtomAtomIter OBAtomAtomIter::operator++(int)
227			{
228			_ptr = _parent->NextNbrAtom(_i);
229			return *this;
230			}
231
232			/** \class OBAtomBondIter
233
234			To facilitate iteration through all bonds on an atom, without resorting
235			to bond indexes (which may change in the future) or the OBAtom::BeginBond()
236	gezelter	1081	and OBAtom::NextBond() methods which may be deprecated in the future
237	tim	741
238			This has been made significantly easier by a series of macros in the
239			obiter.h header file:
240
241			\code
242			\#define FOR_BONDS_OF_ATOM(b,p) for( OBAtomBondIter b(p); b; b++ )
243			\endcode
244
245			Here is an example:
246			\code
247			#include "obiter.hpp"
248			#include "mol.hpp"
249
250			OBAtom atom;
251			unsigned int tripleBondCount;
252			FOR_BONDS_OF_ATOM(b, atom)
253			{
254	gezelter	1081	// The variable b behaves like OBBond* when used with -> and * but
255			// but needs to be explicitly converted when appearing as a parameter
256			// in a function call - use &*b
257	tim	741	if (b->GetBO() == 3)
258			tripleBondCount++;
259			}
260			\endcode
261			**/
262
263			OBAtomBondIter::OBAtomBondIter(OBAtom *atm)
264			{
265			_parent = atm;
266			_ptr = _parent->BeginBond(_i);
267			}
268
269			OBAtomBondIter::OBAtomBondIter(OBAtom &atm)
270			{
271			_parent = &atm;
272			_ptr = _parent->BeginBond(_i);
273			}
274
275			OBAtomBondIter::OBAtomBondIter(const OBAtomBondIter &bi)
276			{
277			_parent = bi._parent;
278			_ptr = bi._ptr;
279			_i = bi._i;
280			}
281
282			OBAtomBondIter& OBAtomBondIter::operator=(const OBAtomBondIter &bi)
283			{
284			if (this != &bi)
285			{
286			_parent = bi._parent;
287			_ptr = bi._ptr;
288			_i = bi._i;
289			}
290			return *this;
291			}
292
293			OBAtomBondIter OBAtomBondIter::operator++(int)
294			{
295			_ptr = _parent->NextBond(_i);
296			return *this;
297			}
298
299			/** \class OBResidueIter
300
301			To facilitate iteration through all residues in a molecule, without resorting
302			to residue indexes (which may change in the future) or the OBMol::BeginResidue()
303	gezelter	1081	and OBMol::NextResidue() methods which may be deprecated in the future.
304	tim	741
305			This has been made significantly easier by a series of macros in the
306			obiter.h header file:
307
308			\code
309			\#define FOR_RESIDUES_OF_MOL(a,m) for( OBResidueIter a(m); a; a++ )
310			\endcode
311
312			Here is an example:
313			\code
314			#include "obiter.hpp"
315			#include "mol.hpp"
316
317			OBMol mol;
318			FOR_RESIDUES_OF_MOL(r, mol)
319			{
320	gezelter	1081	// The variable r behaves like OBResidue* when used with -> and * but
321			// but needs to be explicitly converted when appearing as a parameter
322			// in a function call - use &*r
323
324	tim	741	if (r->GetName() == resname && r->GetNum() == rnum)
325			{
326			// got a match, let's go to work
327			...
328			}
329			}
330			\endcode
331			**/
332
333			OBResidueIter::OBResidueIter(OBMol *mol)
334			{
335			_parent = mol;
336			_ptr = _parent->BeginResidue(_i);
337			}
338
339			OBResidueIter::OBResidueIter(OBMol &mol)
340			{
341			_parent = &mol;
342			_ptr = _parent->BeginResidue(_i);
343			}
344
345			OBResidueIter::OBResidueIter(const OBResidueIter &ri)
346			{
347			_parent = ri._parent;
348			_ptr = ri._ptr;
349			_i = ri._i;
350			}
351
352			OBResidueIter& OBResidueIter::operator=(const OBResidueIter &ri)
353			{
354			if (this != &ri)
355			{
356			_parent = ri._parent;
357			_ptr = ri._ptr;
358			_i = ri._i;
359			}
360			return *this;
361			}
362
363			OBResidueIter OBResidueIter::operator++(int)
364			{
365			_ptr = _parent->NextResidue(_i);
366			return *this;
367			}
368
369			/** \class OBResidueAtomIter
370
371			To facilitate iteration through all atoms in a residue, without resorting
372			to atom indexes (which may change in the future) or the OBResidue::BeginAtom()
373	gezelter	1081	and OBResidue::NextAtom() methods which may be deprecated in the future.
374	tim	741
375			This has been made significantly easier by a series of macros in the
376			obiter.h header file:
377
378			\code
379			\#define FOR_ATOMS_OF_RESIDUE(a,r) for( OBResidueAtomIter a(r); a; a++ )
380			\endcode
381
382			Here is an example:
383			\code
384			#include "obiter.hpp"
385			#include "mol.hpp"
386
387			OBMol mol;
388			double residueMass = 0.0;
389			FOR_RESIDUES_OF_MOL(r, mol)
390			{
391	gezelter	1081	// The variable r behaves like OBResidue* when used with -> and * but
392			// but needs to be explicitly converted when appearing as a parameter
393			// in a function call - use &*r
394
395	tim	741	if (r->GetName() == resname && r->GetNum() == rnum)
396			{
397	gezelter	1081	FOR_ATOMS_OF_RESIDUE(a, &*r)
398	tim	741	{
399			residueMass += a->GetMass();
400			}
401			}
402			}
403			\endcode
404			**/
405
406			OBResidueAtomIter::OBResidueAtomIter(OBResidue *res)
407			{
408			_parent = res;
409			_ptr = _parent->BeginAtom(_i);
410			}
411
412			OBResidueAtomIter::OBResidueAtomIter(OBResidue &res)
413			{
414			_parent = &res;
415			_ptr = _parent->BeginAtom(_i);
416			}
417
418			OBResidueAtomIter::OBResidueAtomIter(const OBResidueAtomIter &ri)
419			{
420			_parent = ri._parent;
421			_ptr = ri._ptr;
422			_i = ri._i;
423			}
424
425			OBResidueAtomIter & OBResidueAtomIter::operator = (const OBResidueAtomIter &ri)
426			{
427			if (this != &ri)
428			{
429			_parent = ri._parent;
430			_ptr = ri._ptr;
431			_i = ri._i;
432			}
433
434			return (*this);
435			}
436
437			OBResidueAtomIter OBResidueAtomIter::operator++ (int)
438			{
439			_ptr = _parent->NextAtom(_i);
440			return (*this);
441			}
442
443			} // namespace OpenBabel
444
445			//! \file obiter.cpp
446			//! \brief STL-style iterators for Open Babel.