/usr/include/ghemical/intcrd.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 | // INTCRD.H : generic internal coordinates for quick manipulation of structures.
// Copyright (C) 2001 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 INTCRD_H
#define INTCRD_H
#include "libghemicaldefine.h"
class ic_data;
class intcrd;
#include "typedef.h"
#include "model.h"
#include <vector>
using namespace std;
/*################################################################################################*/
class ic_data
{
protected:
ic_data * previous;
fGL len; fGL ang; fGL torc; fGL torv;
atom * atmr; // the cartesian coordinates are stored here!!!
bool is_variable;
friend class intcrd;
public:
ic_data(void);
~ic_data(void);
};
/*################################################################################################*/
class intcrd
{
protected:
model * mdl;
i32s molnum;
i32s crdset;
ic_data base[3];
vector<ic_data *> ic_vector;
vector<i32u> variable_index_vector;
void AddNewPoint(atom *, ic_data *, bool);
public:
intcrd(model &, i32s, i32s);
~intcrd(void);
void UpdateCartesian(void);
/// the "##variable" functions try to retain the torsions of non-rotating bonds constant.
i32s GetVariableCount(void);
i32s FindVariable(atom *, atom *);
void SetVariable(i32s, fGL);
fGL GetVariable(i32s);
/// the "##torsion" functions give access to all torsions. USE VERY CAREFULLY!!!
i32s GetTorsionCount(void);
i32s FindTorsion(atom *, atom *);
void SetTorsion(i32s, fGL);
fGL GetTorsion(i32s);
};
/*################################################################################################*/
#endif // INTCRD_H
// eof
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