/usr/include/ghemical/mfinder.h is in libghemical-dev 3.0.0-4.1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 | // MFINDER.H : a molecule identifier class (also see the sequence builder).
// Copyright (C) 2006 Tommi Hassinen.
// This package 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; either version 2 of the License, or
// (at your option) any later version.
// This package 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.
// You should have received a copy of the GNU General Public License
// along with this package; if not, write to the Free Software
// Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
/*################################################################################################*/
#ifndef MFINDER_H
#define MFINDER_H
#include "libghemicaldefine.h"
class mfinder;
class mf_data_atm;
class mf_data_bnd;
struct mf_tdata;
/*################################################################################################*/
#include "atom.h"
#include "bond.h"
#include "model.h"
#include "typerule.h"
typedef vector<atom *> atmr_vector;
/*################################################################################################*/
/** A generic molecule finder class ; this is a simplified version of the
older (and more complicated) sequence builder class.
*/
class mfinder
{
protected:
vector<mf_data_atm> main_vector;
vector<mf_data_atm> conn_vector;
//vector<mf_data_RES> resi_vector;
//mf_data_RES * mod[3];
i32s id;
char symbol1; // a single-char symbol
char symbol3[4]; // a three-char string symbol
char * description;
vector<mf_data_atm> atm_vector;
vector<mf_data_bnd> bnd_vector;
//public:
//mf_data_RES(void);
//mf_data_RES(const mf_data_RES &);
//~mf_data_RES(void);
void ReadModification(istream &);
//friend istream & operator>>(istream &, mf_data_RES &);
////////////////////////////////////////////
vector<typerule> head_vector;
vector<typerule> tail_vector;
char buffer[256];
vector<i32s> id_vector;
atmr_vector ref_vector;
atmr_vector temporary_vector;
vector<atmr_vector> path_vector;
friend class model;
friend class setup1_sf;
public:
mfinder(char *);
~mfinder(void);
void Identify(model *);
private:
void BuildTemplate(vector<mf_tdata> &, i32s, bool, bool);
void BuildPartialT(vector<mf_tdata> &, vector<mf_data_atm> &);
void FindPath(model *, atom *, atom *, i32u = 0);
bool CheckTemplate(vector<mf_tdata> &, i32s);
};
/*################################################################################################*/
class mf_data_atm
{
protected:
i32s id;
i32s prev[3];
element el;
bondtype bt;
typerule * tr;
f64 ic1[3];
i32s ic2;
friend class mfinder;
public:
mf_data_atm(void);
mf_data_atm(const mf_data_atm &);
~mf_data_atm(void);
friend istream & operator>>(istream &, mf_data_atm &);
friend ostream & operator<<(ostream &, mf_data_atm &);
};
/*################################################################################################*/
class mf_data_bnd
{
protected:
i32s atm[2];
bondtype bt;
friend class mfinder;
public:
mf_data_bnd(void);
~mf_data_bnd(void);
friend istream & operator>>(istream &, mf_data_bnd &);
};
/*################################################################################################*/
struct mf_tdata
{
element el; bondtype bt;
i32s id[2]; atom * ref;
};
/*################################################################################################*/
#endif // MFINDER_H
// eof
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