/usr/include/ghemical/tab_mm_tripos52.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 | // TAB_MM_TRIPOS52.H : tables for the molecular mechanics force field.
// 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_TRIPOS52_H
#define TAB_MM_TRIPOS52_H
#include "libghemicaldefine.h"
class tripos52_tables;
/*################################################################################################*/
class model; // model.h
class typerule; // typerule.h
#include "eng1_mm_tripos52.h"
#include <vector>
using namespace std;
/*################################################################################################*/
struct tripos52_at // atomtype
{
i32s atomtype;
typerule * tr;
char * description;
};
struct tripos52_bs // bond stretching
{
i32s atmtp[2];
bondtype bndtp;
f64 param[2];
};
struct tripos52_ab // angle bending
{
i32s atmtp[3];
bondtype bndtp[2];
f64 param[2];
};
struct tripos52_tr // torsion
{
i32s atmtp[4];
bondtype bndtp[3];
f64 k; f64 s;
};
struct tripos52_lj // lennard-jones
{
i32s type;
f64 r; f64 k;
};
struct tripos52_ci // charge increment
{
i32s atmtp[2];
bondtype bndtp;
f64 delta;
};
/*################################################################################################*/
/// Molecular mechanics force field parameter tables.
class tripos52_tables
{
private:
static tripos52_tables * instance;
friend void libghemical_init(const char *);
vector<tripos52_at> at_vector;
vector<tripos52_bs> bs_vector;
vector<tripos52_ab> ab_vector;
vector<tripos52_tr> tr_vector;
vector<tripos52_lj> lj_vector;
vector<tripos52_ci> ci_vector;
private:
tripos52_tables(void);
public:
~tripos52_tables(void);
static tripos52_tables * GetInstance(void);
void PrintAllTypeRules(ostream &);
i32u UpdateTypes(setup *);
i32u UpdateCharges(setup *);
const tripos52_at * GetAtomType(i32s);
f64 GetChargeInc(bond *, model *);
bool Init(eng1_mm *, mm_tripos52_bt1 *, i32s);
bool Init(eng1_mm *, mm_tripos52_bt2 *, i32s *);
bool Init(eng1_mm *, mm_tripos52_bt3 *, i32s *);
bool Init(eng1_mm *, mm_tripos52_nbt1 *, bool);
};
/*################################################################################################*/
#endif // TAB_MM_TRIPOS52_H
// eof
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