patty.h

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/**********************************************************************
patty.h - 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.org/>

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_PATTY_H
#define OB_PATTY_H

#include <openbabel/parsmart.h>

namespace OpenBabel
{
#define PT_CATION 1
#define PT_ANION 2
#define PT_ACCEPTOR 3
#define PT_POLAR 4
#define PT_DONOR 5
#define PT_HYDROPHOBIC 6
#define PT_OTHER 7
#define PT_METAL 8

// class introduction in patty.cpp
class OBAPI patty
{
 std::vector<OBSmartsPattern*> _sp;
 std::vector<std::string> smarts;
 std::vector<std::string> typ;
 bool debug;

public :

 patty()
 {
 debug = false;
 }
 patty(char *s)
 {
 debug = false;
 read_rules(std::string(s));
 }

 patty(const std::string &s)
 {
 debug = false;
 read_rules(s);
 }

 ~patty()
 {
 std::vector<OBSmartsPattern*>::iterator i;
 for (i = _sp.begin();i != _sp.end();++i)
 delete *i;
 }
 void debug_on()
 {
 debug = true;
 }
 void debug_off()
 {
 debug = false;
 }
 void read_rules(const std::string &infile);
 void assign_rules(std::vector<std::string> &rules);
 void assign_types(OBMol &mol,std::vector<std::string> &atm_typ);
 void assign_types(OBMol &mol,std::vector<int> &atm_typ);
 int type_to_int(const std::string &type, bool failOnUndefined= false);
 int Istype(const std::string &type);
};

} // end namespace OpenBabel

#endif // OB_PATTY_H