patty.h Source File

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patty.h
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    00001 /**********************************************************************
    00002 patty.h - Programmable atom typer.
    00003
    00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
    00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
    00006
    00007 This file is part of the Open Babel project.
    00008 For more information, see <http://openbabel.org/>
    00009
    00010 This program is free software; you can redistribute it and/or modify
    00011 it under the terms of the GNU General Public License as published by
    00012 the Free Software Foundation version 2 of the License.
    00013
    00014 This program is distributed in the hope that it will be useful,
    00015 but WITHOUT ANY WARRANTY; without even the implied warranty of
    00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00017 GNU General Public License for more details.
    00018 ***********************************************************************/
    00019
    00020 #ifndef OB_PATTY_H
    00021 #define OB_PATTY_H
    00022
    00023 namespace OpenBabel
    00024 {
    00025 #define PT_CATION      1
    00026 #define PT_ANION       2
    00027 #define PT_ACCEPTOR    3
    00028 #define PT_POLAR       4
    00029 #define PT_DONOR       5
    00030 #define PT_HYDROPHOBIC 6
    00031 #define PT_OTHER       7
    00032 #define PT_METAL           8
    00033
    00034 // class introduction in patty.cpp
    00035 class OBAPI patty
    00036 {
    00037     std::vector<OBSmartsPattern*> _sp;
    00038     std::vector<std::string> smarts;
    00039     std::vector<std::string> typ;
    00040     bool debug;
    00041
    00042 public :
    00043
    00044     patty()
    00045     {
    00046         debug = false;
    00047     }
    00048     patty(char *s)
    00049     {
    00050         debug = false;
    00051         read_rules(std::string(s));
    00052     }
    00053
    00054     patty(const std::string &s)
    00055     {
    00056         debug = false;
    00057         read_rules(s);
    00058     }
    00059
    00060     ~patty()
    00061     {
    00062         std::vector<OBSmartsPattern*>::iterator i;
    00063         for (i = _sp.begin();i != _sp.end();++i)
    00064             delete *i;
    00065     }
    00066     void debug_on()
    00067     {
    00068         debug = true;
    00069     }
    00070     void debug_off()
    00071     {
    00072         debug = false;
    00073     }
    00074     void read_rules(const std::string &infile);
    00075     void assign_rules(std::vector<std::string> &rules);
    00076     void assign_types(OBMol &mol,std::vector<std::string> &atm_typ);
    00077     void assign_types(OBMol &mol,std::vector<int> &atm_typ);
    00078     int type_to_int(const std::string &type, bool failOnUndefined= false);
    00079     int Istype(const std::string &type);
    00080 };
    00081
    00082 } // end namespace OpenBabel
    00083
    00084 #endif // OB_PATTY_H
    00085

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