/usr/include/ghemical/tab_mm_prmfit.h is in libghemical-dev 3.0.0-2ubuntu1.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 | // TAB_MM_PRMFIT.H : a slightly modified tables class for FF parameter fitting.
// Copyright (C) 1998 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 TAB_MM_PRMFIT_H
#define TAB_MM_PRMFIT_H
struct prmfit_at; // atomtype
struct prmfit_bs; // bond stretching
struct prmfit_ab; // angle bending
struct prmfit_tr; // torsion
struct prmfit_op; // out of plane
struct prmfit_bs_query;
struct prmfit_ab_query;
struct prmfit_tr_query;
struct prmfit_op_query;
class prmfit_tables;
/*################################################################################################*/
class typerule; // typerule.h
#include "eng1_mm_prmfit.h"
#include "conjgrad.h"
#include <vector>
using namespace std;
/*################################################################################################*/
struct prmfit_at // atomtype
{
i32s atomtype[2];
f64 vdw_R; f64 vdw_E;
f64 formal_charge;
i32u flags;
typerule * tr;
char * description;
/*##########################*/
/*##########################*/
};
struct prmfit_bs // bond stretching
{
i32s atmtp[2];
bondtype bndtp;
f64 opt;
f64 fc;
f64 ci;
/*##########################*/
/*##########################*/
bool operator<(const prmfit_bs & p1) const
{
if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);
else if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);
else return (bndtp.GetValue() < p1.bndtp.GetValue());
}
};
struct prmfit_ab // angle bending
{
i32s atmtp[3];
bondtype bndtp[2];
f64 opt;
f64 fc;
/*##########################*/
/*##########################*/
bool operator<(const prmfit_ab & p1) const
{
if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);
else if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);
else if (atmtp[2] != p1.atmtp[2]) return (atmtp[2] < p1.atmtp[2]);
else if (bndtp[0].GetValue() != p1.bndtp[0].GetValue()) return (bndtp[0].GetValue() < p1.bndtp[0].GetValue());
else return (bndtp[1].GetValue() < p1.bndtp[1].GetValue());
}
};
struct prmfit_tr // torsion
{
i32s atmtp[4];
bondtype bndtp[3];
f64 fc1;
f64 fc2;
f64 fc3;
/*##########################*/
/*##########################*/
bool operator<(const prmfit_tr & p1) const
{
if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);
else if (atmtp[2] != p1.atmtp[2]) return (atmtp[2] < p1.atmtp[2]);
else if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);
else if (atmtp[3] != p1.atmtp[3]) return (atmtp[3] < p1.atmtp[3]);
else if (bndtp[1].GetValue() != p1.bndtp[1].GetValue()) return (bndtp[1].GetValue() < p1.bndtp[1].GetValue());
else if (bndtp[0].GetValue() != p1.bndtp[0].GetValue()) return (bndtp[0].GetValue() < p1.bndtp[0].GetValue());
else return (bndtp[2].GetValue() < p1.bndtp[2].GetValue());
}
};
struct prmfit_op // out of plane
{
i32s atmtp[4];
bondtype bndtp[3];
f64 opt;
f64 fc;
/*##########################*/
/*##########################*/
bool operator<(const prmfit_op & p1) const
{
if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);
else if (atmtp[2] != p1.atmtp[2]) return (atmtp[2] < p1.atmtp[2]);
else if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);
else if (atmtp[3] != p1.atmtp[3]) return (atmtp[3] < p1.atmtp[3]);
else if (bndtp[0].GetValue() != p1.bndtp[0].GetValue()) return (bndtp[0].GetValue() < p1.bndtp[0].GetValue());
else if (bndtp[1].GetValue() != p1.bndtp[1].GetValue()) return (bndtp[1].GetValue() < p1.bndtp[1].GetValue());
else return (bndtp[2].GetValue() < p1.bndtp[2].GetValue());
}
};
struct prmfit_bs_query
{
i32s atmtp[2]; // filled by client!!!
bondtype bndtp; // filled by client!!!
bool strict; // filled by client!!!
i32s index;
bool dir;
f64 opt;
f64 fc;
f64 ci;
};
struct prmfit_ab_query
{
i32s atmtp[3]; // filled by client!!!
bondtype bndtp[2]; // filled by client!!!
bool strict; // filled by client!!!
i32s index;
bool dir;
f64 opt;
f64 fc;
};
struct prmfit_tr_query
{
i32s atmtp[4]; // filled by client!!!
bondtype bndtp[3]; // filled by client!!!
bool strict; // filled by client!!!
i32s index;
bool dir;
f64 fc1;
f64 fc2;
f64 fc3;
};
struct prmfit_op_query
{
i32s atmtp[4]; // filled by client!!!
bondtype bndtp[3]; // filled by client!!!
bool strict; // filled by client!!!
i32s index;
f64 opt;
f64 fc;
};
/*################################################################################################*/
/// force field parameter tables.
class prmfit_tables
{
protected:
char * path;
vector<prmfit_at> at2_vector;
vector<prmfit_bs> bs_vector;
vector<prmfit_ab> ab_vector;
vector<prmfit_tr> tr_vector;
vector<prmfit_op> op_vector;
public:
prmfit_tables(const char *);
virtual ~prmfit_tables(void);
// strategy: the tab_mm_prmfit/eng1_mm_prmfit classes are different from the default ones,
// ^^^^^^^^^ and it seems to be OK; compatibility at parameter-file-level seems to be enough!
void PrintAllTypeRules(ostream &);
i32u UpdateTypes(setup *);
i32u UpdateCharges(setup *);
const prmfit_at * GetAtomType(i32s);
void DoParamSearch(prmfit_bs_query *, model *);
void DoParamSearch(prmfit_ab_query *, model *);
void DoParamSearch(prmfit_tr_query *, model *);
void DoParamSearch(prmfit_op_query *, model *);
};
/*################################################################################################*/
#endif // TAB_MM_PRMFIT_H
// eof
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