src/openbabel/patty.cpp

/**********************************************************************
patty.cpp - Programmable atom typer.
 
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 "mol.hpp"
#include "obutil.hpp"
#include "parsmart.hpp"
#include "patty.hpp"

// Simple programmable atom typer
// WPW - 070199
// Usage is in sample main below

using namespace std;

namespace OpenBabel
{

/*! \class patty
    \brief Programmable Atom Typer

Patty stands for programmable atom typer. The patty class was kindly
donated by W. Patrick Walters. The patty class provides a more
flexible means for atom typing than the OBAtomTyper. The behavior of
patty is similar to the OBAtomTyper in that rules apply only to the
first atom in the SMARTS pattern. The patty class can read any free
format ASCII file which contains SMARTS patterns associated with user
defined atom type. The following is an example of a valid patty rule
\code
O=C hbacceptor
\endcode
The following is a code sample that demonstrates the use of patty
class:
\code
OBMol mol;

string rulefile = "rules.txt";
patty p;
p.read_rules(p);
vector<string> type;
p.assign_types(mol,type);
for (int i = 1;i <= mol.NumAtoms();i++)
  cout << "atom number " << i << " was given a type " << type[i] << endl;
\endcode
The array indices in the vector<string> into which the result values
are placed match the corresponding atom numbers. Since atoms are
numbered beginning from one, the first element in the vector<string>
is empty, and the values are placed in [1...mol.NumAtoms()].
 */
void patty::read_rules(const string &infile)
{
    ifstream ifs, ifs1, *ifsP;
    vector<string> vs;
    char buffer[BUFF_SIZE];
    char tmp_str[BUFF_SIZE];
    char patty_dir[BUFF_SIZE];
    OBSmartsPattern *sp;

    ifs.open(infile.c_str());
    ifsP= &ifs;
    if (!ifs)
    {
        if (getenv("FORCE_PARAM_PATH") == NULL)
        {
#ifdef HAVE_SSTREAM
          stringstream errorMsg;
#else
          strstream errorMsg;
#endif
          errorMsg << "The FORCE_PARAM_PATH environment variable is not defined" << endl;
          errorMsg << "Please define it so the program can find " << infile << endl;
          obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
            //            exit(0);
        }
        else
            strcpy(patty_dir,getenv("FORCE_PARAM_PATH"));
        strcat(patty_dir,FILE_SEP_CHAR);
        strcat(patty_dir,infile.c_str());
        ifs1.open(patty_dir);
        ifsP= &ifs1;
        //     if (!ifs1)
        //    {
        //     cerr << "Could not open " << patty_dir << endl;
        //    exit(0);
        // }
    }

    if (!ifsP)
    {
#ifdef HAVE_SSTREAM
      stringstream errorMsg;
#else
      strstream errorMsg;
#endif
        errorMsg << "Could not open " << patty_dir << endl;
        obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
        //        exit(0);
    }
    while (ifsP->getline(buffer,BUFF_SIZE))
    {
        if (buffer[0] != '#')
        {
            tokenize(vs,buffer," \t\n");
            if (vs.size() >= 2)
            {
                strcpy(tmp_str,vs[0].c_str());
                sp = new OBSmartsPattern;
                sp->Init(tmp_str);
                _sp.push_back(sp);
                smarts.push_back(vs[0]);
                typ.push_back(vs[1]);
            }
        }
    }
}

void patty::assign_rules(std::vector<std::string> &rules)
{
    vector<string> vs;
    char buffer[BUFF_SIZE];
    char tmp_str[BUFF_SIZE];
    unsigned int i;
    OBSmartsPattern *sp;
    
    for ( i = 0 ; i < rules.size() ; i++ )
    {
        strncpy(buffer, rules[i].c_str(), BUFF_SIZE);
        if (buffer[0] != '#')
        {
            tokenize(vs,buffer," \t\n");
            if (vs.size() >= 2)
            {
                strcpy(tmp_str,vs[0].c_str());
                sp = new OBSmartsPattern;
                sp->Init(tmp_str);
                _sp.push_back(sp);
                smarts.push_back(vs[0]);
                typ.push_back(vs[1]);
            }
        }
    }
}


void patty::assign_types(OBMol &mol, std::vector<std::string> &atm_typ)
{
    atm_typ.resize(mol.NumAtoms()+1);

    obErrorLog.ThrowError(__FUNCTION__,
                          "Ran OpenBabel::PATTY::AssignTypes", obAuditMsg);

    for (unsigned int i = 0; i < _sp.size(); i++)
    {
        _sp[i]->Match(mol);
        vector<vector<int> > match = _sp[i]->GetMapList();
        //vector<vector<int> >& match = _sp[i]->GetMapList();
        if (match.size())
        {
            if (debug)
              {
#ifdef HAVE_SSTREAM
                stringstream errorMsg;
#else
                strstream errorMsg;
#endif
                errorMsg << typ[i] << " " << smarts[i] << " matched ";
                obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
              }

            for (unsigned int j = 0; j < match.size(); j++)
            {
                if (debug)
                  {
#ifdef HAVE_SSTREAM
                    stringstream errorMsg;
#else
                    strstream errorMsg;
#endif
                    errorMsg << match[j][0] << " ";
                    obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
                  }
                atm_typ[match[j][0]] = typ[i];
            }
        }
    }
}

void patty::assign_types(OBMol &mol,vector<int> &atm_typ)
{
    atm_typ.resize(mol.NumAtoms()+1);

    obErrorLog.ThrowError(__FUNCTION__,
                          "Ran OpenBabel::PATTY::AssignTypes", obAuditMsg);

    for (unsigned int i = 0; i < _sp.size(); i++)
    {
        _sp[i]->Match(mol);
        vector<vector<int> > match = _sp[i]->GetMapList();
        //vector<vector<int> >& match = _sp[i]->GetMapList();
        if (match.size())
        {
            if (debug)
              {
#ifdef HAVE_SSTREAM
                    stringstream errorMsg;
#else
                    strstream errorMsg;
#endif
                    errorMsg << typ[i] << " " << smarts[i] << " matched " ;
                    obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
              }

            for (unsigned int j = 0; j < match.size(); j++)
            {
                if (debug)
                  {
#ifdef HAVE_SSTREAM
                    stringstream errorMsg;
#else
                    strstream errorMsg;
#endif
                    errorMsg << match[j][0] << " ";
                    obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
                  }
                atm_typ[match[j][0]] = type_to_int(typ[i]);
            }
        }
    }
}


int patty::type_to_int(const string &type, bool failOnUndefined)
{
    int result;

    switch(toupper(type.c_str()[0]))
    {
    case 'C' : // CAT - CATION
      result = PT_CATION;
      break;
    case 'A' :
      if (toupper(type.c_str()[1]) == 'N') // ANI - ANION
        result = PT_ANION;
      else
        result = PT_ACCEPTOR;
      break;
    case 'P' : // POL - POLAR
      result = PT_POLAR;
      break;
    case 'D' : // DON - DONOR
      result = PT_DONOR;
      break;
    case 'H' : // HYD - HYDROPHOBIC
      result = PT_HYDROPHOBIC;
      break;
    case 'M' : // Metal
      result = PT_METAL;
      break;
    case 'O' : // OTH - OTHER
      result = PT_OTHER;
      break;
    default :
      // This was added by Brian,
      // Behavior will fail if type is undefined
      if (failOnUndefined)
        {
#ifdef HAVE_SSTREAM
          stringstream errorMsg;
#else
          strstream errorMsg;
#endif
          errorMsg << "Unable to find type of feature passed in " << endl;
          errorMsg << "Feature passed in is " << type << endl;
          obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo);
          //      exit(-1);
        }
      else
        {
          result = 7;
        }
    }
    return(result);
}

//! return null if the type does not exist, the type position otherwise
//! the first position start at 1
int patty::Istype(const std::string &type)
{
    for(unsigned int pos=0; pos < typ.size(); pos++)
    {
        if(typ[pos] == type)
            return (pos + 1);
    }

    return (0);
}

}

#ifdef COMPILE_PATTY_MAIN
// This was written for OB-1.x and would need updating for OB-2.0 if needed
// Consider it deprecated.

int main(int argc, char *argv[])
{
    OBMol mol(SDF,SDF);
    vector<string> types;

    ifstream ifs(argv[1]);
    if (!ifs)
    {
        cerr << "Could not open supplied file " << endl;
        //        exit(0);
    }

    patty p("simple.txt");
    for (;;)
    {
        ifs >> mol;
        if (!mol.NumAtoms())
            break;
        p.assign_types(mol,types);
        mol.Clear();
    }

    for (int i = 1; i < types.size(); i++)
    {
        cout << i << " " << types[i] << endl;
    }
}

#endif

//! \file patty.cpp
//! \brief Programmable atom typer.
Revision:	2450
Committed:	Thu Nov 17 20:38:45 2005 UTC (18 years, 8 months ago) by gezelter
File size:	9112 byte(s)
Log Message:	Unifying config.h stuff and making sure the OpenBabel codes can find our default (and environment variable) Force Field directories.
#	User	Rev	Content
1	tim	2440	/**********************************************************************
2			patty.cpp - Programmable atom typer.
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 "mol.hpp"
21			#include "obutil.hpp"
22			#include "parsmart.hpp"
23			#include "patty.hpp"
24
25			// Simple programmable atom typer
26			// WPW - 070199
27			// Usage is in sample main below
28
29			using namespace std;
30
31			namespace OpenBabel
32			{
33
34			/*! \class patty
35			\brief Programmable Atom Typer
36
37			Patty stands for programmable atom typer. The patty class was kindly
38			donated by W. Patrick Walters. The patty class provides a more
39			flexible means for atom typing than the OBAtomTyper. The behavior of
40			patty is similar to the OBAtomTyper in that rules apply only to the
41			first atom in the SMARTS pattern. The patty class can read any free
42			format ASCII file which contains SMARTS patterns associated with user
43			defined atom type. The following is an example of a valid patty rule
44			\code
45			O=C hbacceptor
46			\endcode
47			The following is a code sample that demonstrates the use of patty
48			class:
49			\code
50			OBMol mol;
51
52			string rulefile = "rules.txt";
53			patty p;
54			p.read_rules(p);
55			vector<string> type;
56			p.assign_types(mol,type);
57			for (int i = 1;i <= mol.NumAtoms();i++)
58			cout << "atom number " << i << " was given a type " << type[i] << endl;
59			\endcode
60			The array indices in the vector<string> into which the result values
61			are placed match the corresponding atom numbers. Since atoms are
62			numbered beginning from one, the first element in the vector<string>
63			is empty, and the values are placed in [1...mol.NumAtoms()].
64			*/
65			void patty::read_rules(const string &infile)
66			{
67			ifstream ifs, ifs1, *ifsP;
68			vector<string> vs;
69			char buffer[BUFF_SIZE];
70			char tmp_str[BUFF_SIZE];
71			char patty_dir[BUFF_SIZE];
72			OBSmartsPattern *sp;
73
74			ifs.open(infile.c_str());
75			ifsP= &ifs;
76			if (!ifs)
77			{
78	gezelter	2450	if (getenv("FORCE_PARAM_PATH") == NULL)
79	tim	2440	{
80			#ifdef HAVE_SSTREAM
81			stringstream errorMsg;
82			#else
83			strstream errorMsg;
84			#endif
85	gezelter	2450	errorMsg << "The FORCE_PARAM_PATH environment variable is not defined" << endl;
86	tim	2440	errorMsg << "Please define it so the program can find " << infile << endl;
87			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
88			// exit(0);
89			}
90			else
91	gezelter	2450	strcpy(patty_dir,getenv("FORCE_PARAM_PATH"));
92	tim	2440	strcat(patty_dir,FILE_SEP_CHAR);
93			strcat(patty_dir,infile.c_str());
94			ifs1.open(patty_dir);
95			ifsP= &ifs1;
96			// if (!ifs1)
97			// {
98			// cerr << "Could not open " << patty_dir << endl;
99			// exit(0);
100			// }
101			}
102
103			if (!ifsP)
104			{
105			#ifdef HAVE_SSTREAM
106			stringstream errorMsg;
107			#else
108			strstream errorMsg;
109			#endif
110			errorMsg << "Could not open " << patty_dir << endl;
111			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
112			// exit(0);
113			}
114			while (ifsP->getline(buffer,BUFF_SIZE))
115			{
116			if (buffer[0] != '#')
117			{
118			tokenize(vs,buffer," \t\n");
119			if (vs.size() >= 2)
120			{
121			strcpy(tmp_str,vs[0].c_str());
122			sp = new OBSmartsPattern;
123			sp->Init(tmp_str);
124			_sp.push_back(sp);
125			smarts.push_back(vs[0]);
126			typ.push_back(vs[1]);
127			}
128			}
129			}
130			}
131
132			void patty::assign_rules(std::vector<std::string> &rules)
133			{
134			vector<string> vs;
135			char buffer[BUFF_SIZE];
136			char tmp_str[BUFF_SIZE];
137			unsigned int i;
138			OBSmartsPattern *sp;
139
140			for ( i = 0 ; i < rules.size() ; i++ )
141			{
142			strncpy(buffer, rules[i].c_str(), BUFF_SIZE);
143			if (buffer[0] != '#')
144			{
145			tokenize(vs,buffer," \t\n");
146			if (vs.size() >= 2)
147			{
148			strcpy(tmp_str,vs[0].c_str());
149			sp = new OBSmartsPattern;
150			sp->Init(tmp_str);
151			_sp.push_back(sp);
152			smarts.push_back(vs[0]);
153			typ.push_back(vs[1]);
154			}
155			}
156			}
157			}
158
159
160			void patty::assign_types(OBMol &mol, std::vector<std::string> &atm_typ)
161			{
162			atm_typ.resize(mol.NumAtoms()+1);
163
164			obErrorLog.ThrowError(__FUNCTION__,
165			"Ran OpenBabel::PATTY::AssignTypes", obAuditMsg);
166
167			for (unsigned int i = 0; i < _sp.size(); i++)
168			{
169			_sp[i]->Match(mol);
170			vector<vector<int> > match = _sp[i]->GetMapList();
171			//vector<vector<int> >& match = _sp[i]->GetMapList();
172			if (match.size())
173			{
174			if (debug)
175			{
176			#ifdef HAVE_SSTREAM
177			stringstream errorMsg;
178			#else
179			strstream errorMsg;
180			#endif
181			errorMsg << typ[i] << " " << smarts[i] << " matched ";
182			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
183			}
184
185			for (unsigned int j = 0; j < match.size(); j++)
186			{
187			if (debug)
188			{
189			#ifdef HAVE_SSTREAM
190			stringstream errorMsg;
191			#else
192			strstream errorMsg;
193			#endif
194			errorMsg << match[j][0] << " ";
195			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
196			}
197			atm_typ[match[j][0]] = typ[i];
198			}
199			}
200			}
201			}
202
203			void patty::assign_types(OBMol &mol,vector<int> &atm_typ)
204			{
205			atm_typ.resize(mol.NumAtoms()+1);
206
207			obErrorLog.ThrowError(__FUNCTION__,
208			"Ran OpenBabel::PATTY::AssignTypes", obAuditMsg);
209
210			for (unsigned int i = 0; i < _sp.size(); i++)
211			{
212			_sp[i]->Match(mol);
213			vector<vector<int> > match = _sp[i]->GetMapList();
214			//vector<vector<int> >& match = _sp[i]->GetMapList();
215			if (match.size())
216			{
217			if (debug)
218			{
219			#ifdef HAVE_SSTREAM
220			stringstream errorMsg;
221			#else
222			strstream errorMsg;
223			#endif
224			errorMsg << typ[i] << " " << smarts[i] << " matched " ;
225			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
226			}
227
228			for (unsigned int j = 0; j < match.size(); j++)
229			{
230			if (debug)
231			{
232			#ifdef HAVE_SSTREAM
233			stringstream errorMsg;
234			#else
235			strstream errorMsg;
236			#endif
237			errorMsg << match[j][0] << " ";
238			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
239			}
240			atm_typ[match[j][0]] = type_to_int(typ[i]);
241			}
242			}
243			}
244			}
245
246
247			int patty::type_to_int(const string &type, bool failOnUndefined)
248			{
249			int result;
250
251			switch(toupper(type.c_str()[0]))
252			{
253			case 'C' : // CAT - CATION
254			result = PT_CATION;
255			break;
256			case 'A' :
257			if (toupper(type.c_str()[1]) == 'N') // ANI - ANION
258			result = PT_ANION;
259			else
260			result = PT_ACCEPTOR;
261			break;
262			case 'P' : // POL - POLAR
263			result = PT_POLAR;
264			break;
265			case 'D' : // DON - DONOR
266			result = PT_DONOR;
267			break;
268			case 'H' : // HYD - HYDROPHOBIC
269			result = PT_HYDROPHOBIC;
270			break;
271			case 'M' : // Metal
272			result = PT_METAL;
273			break;
274			case 'O' : // OTH - OTHER
275			result = PT_OTHER;
276			break;
277			default :
278			// This was added by Brian,
279			// Behavior will fail if type is undefined
280			if (failOnUndefined)
281			{
282			#ifdef HAVE_SSTREAM
283			stringstream errorMsg;
284			#else
285			strstream errorMsg;
286			#endif
287			errorMsg << "Unable to find type of feature passed in " << endl;
288			errorMsg << "Feature passed in is " << type << endl;
289			obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo);
290			// exit(-1);
291			}
292			else
293			{
294			result = 7;
295			}
296			}
297			return(result);
298			}
299
300			//! return null if the type does not exist, the type position otherwise
301			//! the first position start at 1
302			int patty::Istype(const std::string &type)
303			{
304			for(unsigned int pos=0; pos < typ.size(); pos++)
305			{
306			if(typ[pos] == type)
307			return (pos + 1);
308			}
309
310			return (0);
311			}
312
313			}
314
315			#ifdef COMPILE_PATTY_MAIN
316			// This was written for OB-1.x and would need updating for OB-2.0 if needed
317			// Consider it deprecated.
318
319			int main(int argc, char *argv[])
320			{
321			OBMol mol(SDF,SDF);
322			vector<string> types;
323
324			ifstream ifs(argv[1]);
325			if (!ifs)
326			{
327			cerr << "Could not open supplied file " << endl;
328			// exit(0);
329			}
330
331			patty p("simple.txt");
332			for (;;)
333			{
334			ifs >> mol;
335			if (!mol.NumAtoms())
336			break;
337			p.assign_types(mol,types);
338			mol.Clear();
339			}
340
341			for (int i = 1; i < types.size(); i++)
342			{
343			cout << i << " " << types[i] << endl;
344			}
345			}
346
347			#endif
348
349			//! \file patty.cpp
350			//! \brief Programmable atom typer.