/usr/include/ghemical/eng1_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 | // ENG1_MM_PRMFIT.H : a slightly modified FF 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 ENG1_MM_PRMFIT_H
#define ENG1_MM_PRMFIT_H
struct mm_prmfit_bt1; // bond stretching
struct mm_prmfit_bt2; // angle bending
struct mm_prmfit_bt3; // torsion terms
struct mm_prmfit_bt4; // out-of-plane
struct mm_prmfit_nbt1; // nonbonded terms
class eng1_mm_prmfit;
/*################################################################################################*/
#include "eng1_mm.h"
#include "tab_mm_prmfit.h"
#include <vector>
using namespace std;
/*################################################################################################*/
struct mm_prmfit_bt1 // bond stretching
{
i32s atmi[2];
f64 opt;
f64 fc;
i32s get_atmi(i32s index, bool dir)
{
return atmi[dir ? index : !index];
}
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
i32s bt;
};
struct mm_prmfit_bt2 // angle bending
{
i32s atmi[3];
i32s index1[2]; bool dir1[2];
f64 opt;
f64 fc;
i32s get_index(i32s index, bool dir)
{
return index1[dir ? index : !index];
}
bool get_dir(i32s index, bool dir)
{
return dir1[dir ? index : !index];
}
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
i32s bt[2];
};
struct mm_prmfit_bt3 // torsion terms
{
i32s atmi[4];
i32s index2[2];
i32s index1[4]; bool dir1[4];
f64 fc1;
f64 fc2;
f64 fc3;
bool constraint;
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
i32s bt[3];
};
struct mm_prmfit_bt4 // out-of-plane
{
i32s atmi[4];
i32s index2; bool dir2;
i32s index1[3]; bool dir1[3];
f64 opt;
f64 fc;
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
i32s bt[3];
};
struct mm_prmfit_nbt1 // nonbonded terms
{
i32s atmi[2];
f64 kr;
f64 kd;
f64 qq;
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
// these records contain information that is used in parameter derivation process...
};
/*################################################################################################*/
/// This is a slightly modified and patched eng-class for parameter fitting.
class eng1_mm_prmfit : public eng1_mm
{
protected:
mm_bt1_data * bt1data;
mm_bt2_data * bt2data;
vector<mm_prmfit_bt1> bt1_vector;
vector<mm_prmfit_bt2> bt2_vector;
vector<mm_prmfit_bt3> bt3_vector;
vector<mm_prmfit_bt4> bt4_vector;
vector<mm_prmfit_nbt1> nbt1_vector;
friend class prmfit_tables;
friend class prmfit_cg_optim;
public:
eng1_mm_prmfit(setup *, i32u , prmfit_tables &);
virtual ~eng1_mm_prmfit(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!
i32s FindTorsion(atom *, atom *, atom *, atom *);
bool SetTorsionConstraint(atom *, atom *, atom *, atom *, f64, f64, bool); // virtual
bool RemoveTorsionConstraint(atom *, atom *, atom *, atom *); // virtual
protected:
void ComputeBT1(i32u); // virtual
void ComputeBT2(i32u); // virtual
void ComputeBT3(i32u); // virtual
void ComputeBT4(i32u); // virtual
void ComputeNBT1(i32u); // virtual
};
/*################################################################################################*/
#endif // ENG1_MM_PRMFIT_H
// eof
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