src/openbabel/base.cpp

/**********************************************************************
base.cpp - Base classes to build a graph
 
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.
***********************************************************************/

#include "config.h"
#include "base.hpp"

#if HAVE_IOSTREAM
#include <iostream>
#elif HAVE_IOSTREAM_H
#include <iostream.h>
#endif

#if HAVE_FSTREAM
#include <fstream>
#elif HAVE_FSTREAM_H
#include <fstream.h>
#endif

using namespace std;

//! Global namespace for all Open Babel code
namespace OpenBabel
{
/*
bool OBGraphBase::Match(OBGraphBase &g,bool singleMatch)
{
    SetFinishedMatch(false);
    SetSingleMatch(singleMatch);
    ClearMatches();
    g.SetVisitLock(true);
    g.ResetVisitFlags();

    OBNodeBase *node;
    OBNodeBase *seed = GetFirstSeed();
    vector<OBNodeBase*>::iterator i;

    for (node = g.Begin(i);node;node = g.Next(i))
        if (!node->Visit && seed->Eval(node))
        {
            node->Visit = true;
            seed->SetMatch(node);
            Match(g,BgnMatch(),BgnMatch()->second.begin());
            seed->SetMatch((OBNodeBase*)NULL);
            node->Visit = false;
            if (SingleMatch() && FinishedMatch())
                break;
        }

    g.SetVisitLock(false);

    return(FinishedMatch());
}

bool OBGraphBase::Match(OBGraphBase &g,
                        vector<pair<OBNodeBase*,vector<OBEdgeBase*> > >::iterator i,
                        vector<OBEdgeBase*>::iterator j)
{
    //bail if only one match has been requested
    if (SingleMatch() && FinishedMatch())
        return(true);

    //full match completed
    if (i == EndMatch() || (j == i->second.end() && (i+1) == EndMatch()))
    {
        SetFinishedMatch(true);
        OBNodeBase *node;
        vector<OBNodeBase*> vn;
        vector<OBNodeBase*>::iterator i;
        for (node = Begin(i);node;node = Next(i))
            vn.push_back(node->GetMatch());
        PushBack(vn);

        return(true);
    }

    //handle next seed of disconnected pattern
    if (j == i->second.end())
    {
        i++;
        OBNodeBase *node;
        OBNodeBase *seed = i->first;
        vector<OBNodeBase*>::iterator k;
        for (node = g.Begin(k);node;node = g.Next(k))
            if (!node->Visit && seed->Eval(node))
            {
                node->Visit = true;
                seed->SetMatch(node);
                Match(g,i,i->second.begin());
                seed->SetMatch((OBNodeBase*)NULL);
                node->Visit = false;
                if (SingleMatch() && FinishedMatch())
                    break;
            }
        return(true);
    }

    OBEdgeBase *edge = *j++;
    if (edge->IsClosure()) //check to see if matched atoms are bonded
    {
        if (edge->GetBgn()->GetMatch()->IsConnected(edge->GetEnd()->GetMatch()))
            Match(g,i,j);
    }
    else //bond hasn't been covered yet
    {
        OBNodeBase *nbr;
        OBNodeBase *curr = edge->GetBgn();
        OBNodeBase *next = edge->GetEnd();
        OBNodeBase *match = curr->GetMatch();
        vector<OBEdgeBase*>::iterator k;

        for (nbr = match->BeginNbr(k);nbr;nbr = match->NextNbr(k))
            if (!nbr->Visit && next->Eval(nbr) && edge->Eval(*k))
            {
                nbr->Visit = true;
                next->SetMatch(nbr);
                Match(g,i,j);
                next->SetMatch(NULL);
                nbr->Visit = false;
            }
    }

    return(false);
}
*/
OBNodeBase *OBGraphBase::Begin(vector<OBNodeBase*>::iterator &i)
{
    i = _vatom.begin();
    return((i != _vatom.end()) ? *i : NULL);
}

OBNodeBase *OBGraphBase::Next(vector<OBNodeBase*>::iterator &i)
{
    i++;
    return((i != _vatom.end()) ? *i : NULL);
}

OBEdgeBase *OBGraphBase::Begin(vector<OBEdgeBase*>::iterator &i)
{
    i = _vbond.begin();
    return((i != _vbond.end()) ? *i : NULL);
}

OBEdgeBase *OBGraphBase::Next(vector<OBEdgeBase*>::iterator &i)
{
    i++;
    return((i != _vbond.end()) ? *i : NULL);
}

OBNodeBase *OBNodeBase::BeginNbr(vector<OBEdgeBase*>::iterator &i)
{
    i = _vbond.begin();

    if (i == _vbond.end())
        return(NULL);
    return((this == (*i)->GetBgn()) ? (*i)->GetEnd() : (*i)->GetBgn());
}

OBNodeBase *OBNodeBase::NextNbr(vector<OBEdgeBase*>::iterator &i)
{
    i++;
    if (i == _vbond.end())
        return(NULL);
    return((this == (*i)->GetBgn()) ? (*i)->GetEnd() : (*i)->GetBgn());
}

void OBNodeBase::SetParent(OBGraphBase *p)
{
    _parent = p;
}

void OBEdgeBase::SetParent(OBGraphBase *p)
{
    _parent = p;
}

bool OBNodeBase::IsConnected(OBNodeBase *nb)
{
    vector<OBEdgeBase*>::iterator i;
    for (i = _vbond.begin();i != _vbond.end();i++)
        if (nb == (*i)->GetBgn() || nb == (*i)->GetEnd())
            return(true);

    return(false);
}

void OBGraphBase::ResetVisitFlags()
{
    OBNodeBase *nb;
    vector<OBNodeBase*>::iterator i;
    for (nb = Begin(i);nb;nb = Next(i))
        nb->Visit = false;

    OBEdgeBase *eb;
    vector<OBEdgeBase*>::iterator j;
    for (eb = Begin(j);eb;eb = Next(j))
        eb->Visit = false;
}

bool OBGraphBase::SetVisitLock(bool v)
{
    if (v && _vlock)
        return(false);
    _vlock = v;
    return(true);
}

/*! \mainpage

  \section intro Introduction and History
 
It is fair to say that Open Babel is a direct result of the original Babel.
Application development is facilitated
by building software on top of libraries rich in functionality. Babel
was the first experience for Matt Stahl in designing a molecule
library. In addition to developing Babel, Pat Walters and Matt
developed `OBabel' at Vertex Pharmaceuticals, a first
attempt at developing an object oriented molecule library.
Matt later designed a new molecule class library, OELib -- designed
to be flexible, extensible, portable, and efficient.
 
OELib was released under the GNU General Public License (GPL) by Matt Stahl
and Open Eye Scientific Software, Inc. to take advantage of many of
the "great minds writing chemical software." Open Babel took up where
OELib and Babel left off, starting from the existing GPL version of
OELib, and has continued to evolve and improve into a separate
high-quality chemistry class library and tool. Open Babel is now a
separate project and library and has changed considerably from the OELib days.
 
Thanks to all who have helped with Babel, OBabel, OELib and Open Babel.
The list is long and growing.
 
  \section pointers Key Modules
 
The heart of Open Babel lies in the \link OpenBabel::OBMol OBMol\endlink, 
\link OpenBabel::OBAtom OBAtom\endlink, and 
\link OpenBabel::OBBond OBBond\endlink classes,
which handle operations on atoms, bonds and molecules. Newcomers should 
start with looking at the \link OpenBabel::OBMol OBMol\endlink class, 
designed to store the basic information
in a molecule and to perceive information about a molecule.

One of the key philosophies in the code is that transformations and
automatic perception of properties are performed in a <a href="http://en.wikipedia.org/wiki/Lazy_evaluation">"lazy"</a>
manner. That is, until you call for partial atomic charges, no
charges are calculated. This ensures faster transformations of
chemical data -- properties that are not needed for your code will
typically not be calculated. When such data is needed, appropriate
routines are called, and a "flag" is set (e.g., via OBMol::SetFlag
or OBAtom::SetFlag etc.) so that the code is only run once.

Arbitrary custom data and text descriptors can be stored in any atom,
bond, molecule, or residue using the \link OpenBabel::OBGenericData
OBGenericData\endlink or \link OpenBabel::OBPairData
OBPairData\endlink classes.

Conversion between various chemical file formats is accomplished through
the \link OpenBabel::OBConversion OBConversion\endlink and \link 
OpenBabel::OBFormat OBFormat\endlink classes, often through use of the \link 
OpenBabel::OBMoleculeFormat OBMoleculeFormat\endlink subclass which is designed
for easy read/write access to one or more \link OpenBabel::OBMol OBMol\endlink
objects. The philosophy of the file format codes is to parse as much
chemical information from a given file as possible (no data left
behind) and ideally any perception or transformations will occur when
writing to some other format later.

*/

} // namespace OpenBabel

//! \file base.cpp
//! \brief Implementation of base classes.
Revision:	751
Committed:	Thu Nov 17 20:38:45 2005 UTC (19 years, 11 months ago) by gezelter
File size:	8955 byte(s)
Log Message:	Unifying config.h stuff and making sure the OpenBabel codes can find our default (and environment variable) Force Field directories.
#	Content
1	/**********************************************************************
2	base.cpp - Base classes to build a graph
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	#include "config.h"
21	#include "base.hpp"
22
23	#if HAVE_IOSTREAM
24	#include <iostream>
25	#elif HAVE_IOSTREAM_H
26	#include <iostream.h>
27	#endif
28
29	#if HAVE_FSTREAM
30	#include <fstream>
31	#elif HAVE_FSTREAM_H
32	#include <fstream.h>
33	#endif
34
35	using namespace std;
36
37	//! Global namespace for all Open Babel code
38	namespace OpenBabel
39	{
40	/*
41	bool OBGraphBase::Match(OBGraphBase &g,bool singleMatch)
42	{
43	SetFinishedMatch(false);
44	SetSingleMatch(singleMatch);
45	ClearMatches();
46	g.SetVisitLock(true);
47	g.ResetVisitFlags();
48
49	OBNodeBase *node;
50	OBNodeBase *seed = GetFirstSeed();
51	vector<OBNodeBase*>::iterator i;
52
53	for (node = g.Begin(i);node;node = g.Next(i))
54	if (!node->Visit && seed->Eval(node))
55	{
56	node->Visit = true;
57	seed->SetMatch(node);
58	Match(g,BgnMatch(),BgnMatch()->second.begin());
59	seed->SetMatch((OBNodeBase*)NULL);
60	node->Visit = false;
61	if (SingleMatch() && FinishedMatch())
62	break;
63	}
64
65	g.SetVisitLock(false);
66
67	return(FinishedMatch());
68	}
69
70	bool OBGraphBase::Match(OBGraphBase &g,
71	vector<pair<OBNodeBase,vector<OBEdgeBase> > >::iterator i,
72	vector<OBEdgeBase*>::iterator j)
73	{
74	//bail if only one match has been requested
75	if (SingleMatch() && FinishedMatch())
76	return(true);
77
78	//full match completed
79	if (i == EndMatch() \|\| (j == i->second.end() && (i+1) == EndMatch()))
80	{
81	SetFinishedMatch(true);
82	OBNodeBase *node;
83	vector<OBNodeBase*> vn;
84	vector<OBNodeBase*>::iterator i;
85	for (node = Begin(i);node;node = Next(i))
86	vn.push_back(node->GetMatch());
87	PushBack(vn);
88
89	return(true);
90	}
91
92	//handle next seed of disconnected pattern
93	if (j == i->second.end())
94	{
95	i++;
96	OBNodeBase *node;
97	OBNodeBase *seed = i->first;
98	vector<OBNodeBase*>::iterator k;
99	for (node = g.Begin(k);node;node = g.Next(k))
100	if (!node->Visit && seed->Eval(node))
101	{
102	node->Visit = true;
103	seed->SetMatch(node);
104	Match(g,i,i->second.begin());
105	seed->SetMatch((OBNodeBase*)NULL);
106	node->Visit = false;
107	if (SingleMatch() && FinishedMatch())
108	break;
109	}
110	return(true);
111	}
112
113	OBEdgeBase edge = j++;
114	if (edge->IsClosure()) //check to see if matched atoms are bonded
115	{
116	if (edge->GetBgn()->GetMatch()->IsConnected(edge->GetEnd()->GetMatch()))
117	Match(g,i,j);
118	}
119	else //bond hasn't been covered yet
120	{
121	OBNodeBase *nbr;
122	OBNodeBase *curr = edge->GetBgn();
123	OBNodeBase *next = edge->GetEnd();
124	OBNodeBase *match = curr->GetMatch();
125	vector<OBEdgeBase*>::iterator k;
126
127	for (nbr = match->BeginNbr(k);nbr;nbr = match->NextNbr(k))
128	if (!nbr->Visit && next->Eval(nbr) && edge->Eval(*k))
129	{
130	nbr->Visit = true;
131	next->SetMatch(nbr);
132	Match(g,i,j);
133	next->SetMatch(NULL);
134	nbr->Visit = false;
135	}
136	}
137
138	return(false);
139	}
140	*/
141	OBNodeBase OBGraphBase::Begin(vector<OBNodeBase>::iterator &i)
142	{
143	i = _vatom.begin();
144	return((i != _vatom.end()) ? *i : NULL);
145	}
146
147	OBNodeBase OBGraphBase::Next(vector<OBNodeBase>::iterator &i)
148	{
149	i++;
150	return((i != _vatom.end()) ? *i : NULL);
151	}
152
153	OBEdgeBase OBGraphBase::Begin(vector<OBEdgeBase>::iterator &i)
154	{
155	i = _vbond.begin();
156	return((i != _vbond.end()) ? *i : NULL);
157	}
158
159	OBEdgeBase OBGraphBase::Next(vector<OBEdgeBase>::iterator &i)
160	{
161	i++;
162	return((i != _vbond.end()) ? *i : NULL);
163	}
164
165	OBNodeBase OBNodeBase::BeginNbr(vector<OBEdgeBase>::iterator &i)
166	{
167	i = _vbond.begin();
168
169	if (i == _vbond.end())
170	return(NULL);
171	return((this == (i)->GetBgn()) ? (i)->GetEnd() : (*i)->GetBgn());
172	}
173
174	OBNodeBase OBNodeBase::NextNbr(vector<OBEdgeBase>::iterator &i)
175	{
176	i++;
177	if (i == _vbond.end())
178	return(NULL);
179	return((this == (i)->GetBgn()) ? (i)->GetEnd() : (*i)->GetBgn());
180	}
181
182	void OBNodeBase::SetParent(OBGraphBase *p)
183	{
184	_parent = p;
185	}
186
187	void OBEdgeBase::SetParent(OBGraphBase *p)
188	{
189	_parent = p;
190	}
191
192	bool OBNodeBase::IsConnected(OBNodeBase *nb)
193	{
194	vector<OBEdgeBase*>::iterator i;
195	for (i = _vbond.begin();i != _vbond.end();i++)
196	if (nb == (i)->GetBgn() \|\| nb == (i)->GetEnd())
197	return(true);
198
199	return(false);
200	}
201
202	void OBGraphBase::ResetVisitFlags()
203	{
204	OBNodeBase *nb;
205	vector<OBNodeBase*>::iterator i;
206	for (nb = Begin(i);nb;nb = Next(i))
207	nb->Visit = false;
208
209	OBEdgeBase *eb;
210	vector<OBEdgeBase*>::iterator j;
211	for (eb = Begin(j);eb;eb = Next(j))
212	eb->Visit = false;
213	}
214
215	bool OBGraphBase::SetVisitLock(bool v)
216	{
217	if (v && _vlock)
218	return(false);
219	_vlock = v;
220	return(true);
221	}
222
223	/*! \mainpage
224
225	\section intro Introduction and History
226
227	It is fair to say that Open Babel is a direct result of the original Babel.
228	Application development is facilitated
229	by building software on top of libraries rich in functionality. Babel
230	was the first experience for Matt Stahl in designing a molecule
231	library. In addition to developing Babel, Pat Walters and Matt
232	developed `OBabel' at Vertex Pharmaceuticals, a first
233	attempt at developing an object oriented molecule library.
234	Matt later designed a new molecule class library, OELib -- designed
235	to be flexible, extensible, portable, and efficient.
236
237	OELib was released under the GNU General Public License (GPL) by Matt Stahl
238	and Open Eye Scientific Software, Inc. to take advantage of many of
239	the "great minds writing chemical software." Open Babel took up where
240	OELib and Babel left off, starting from the existing GPL version of
241	OELib, and has continued to evolve and improve into a separate
242	high-quality chemistry class library and tool. Open Babel is now a
243	separate project and library and has changed considerably from the OELib days.
244
245	Thanks to all who have helped with Babel, OBabel, OELib and Open Babel.
246	The list is long and growing.
247
248	\section pointers Key Modules
249
250	The heart of Open Babel lies in the \link OpenBabel::OBMol OBMol\endlink,
251	\link OpenBabel::OBAtom OBAtom\endlink, and
252	\link OpenBabel::OBBond OBBond\endlink classes,
253	which handle operations on atoms, bonds and molecules. Newcomers should
254	start with looking at the \link OpenBabel::OBMol OBMol\endlink class,
255	designed to store the basic information
256	in a molecule and to perceive information about a molecule.
257
258	One of the key philosophies in the code is that transformations and
259	automatic perception of properties are performed in a <a href="http://en.wikipedia.org/wiki/Lazy_evaluation">"lazy"</a>
260	manner. That is, until you call for partial atomic charges, no
261	charges are calculated. This ensures faster transformations of
262	chemical data -- properties that are not needed for your code will
263	typically not be calculated. When such data is needed, appropriate
264	routines are called, and a "flag" is set (e.g., via OBMol::SetFlag
265	or OBAtom::SetFlag etc.) so that the code is only run once.
266
267	Arbitrary custom data and text descriptors can be stored in any atom,
268	bond, molecule, or residue using the \link OpenBabel::OBGenericData
269	OBGenericData\endlink or \link OpenBabel::OBPairData
270	OBPairData\endlink classes.
271
272	Conversion between various chemical file formats is accomplished through
273	the \link OpenBabel::OBConversion OBConversion\endlink and \link
274	OpenBabel::OBFormat OBFormat\endlink classes, often through use of the \link
275	OpenBabel::OBMoleculeFormat OBMoleculeFormat\endlink subclass which is designed
276	for easy read/write access to one or more \link OpenBabel::OBMol OBMol\endlink
277	objects. The philosophy of the file format codes is to parse as much
278	chemical information from a given file as possible (no data left
279	behind) and ideally any perception or transformations will occur when
280	writing to some other format later.
281
282	*/
283
284	} // namespace OpenBabel
285
286	//! \file base.cpp
287	//! \brief Implementation of base classes.