/usr/include/ghemical/constraint.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 | // CONSTRAINT.H : the constraint-related classes.
// Copyright (C) 2006 Donald Curtis, 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 CONSTRAINT_H
#define CONSTRAINT_H
#include "libghemicaldefine.h"
/*################################################################################################*/
class atom; // atom.h
#include "typedef.h"
#include <list>
#include <vector>
using namespace std;
/*################################################################################################*/
class constraint_dst
{
public: // TODO : not properly divided in public/protected data.
enum type { Disabled = 0, MinOnly = 1, MaxOnly = 2, MinAndMax = 3 };
atom * atmr[2];
private:
constraint_dst::type tp;
bool skip_MM_nb;
float mindist;
float minFC;
float maxdist;
float maxFC;
// A temporary variable used when creating molecular mechanics energy terms.
// This variable is not otherwise used or initialized, and it is not saved.
public:
constraint_dst(atom *, atom *);
~constraint_dst(void);
bool operator==(const constraint_dst &) const;
void SetType(constraint_dst::type);
void SetSkipMMnb(bool);
void SetMinDist(float);
void SetMinFC(float);
void SetMaxDist(float);
void SetMaxFC(float);
constraint_dst::type GetType(void) const;
bool GetSkipMMnb(void) const;
float GetMinDist(void) const;
float GetMinFC(void) const;
float GetMaxDist(void) const;
float GetMaxFC(void) const;
};
/*################################################################################################*/
typedef list<constraint_dst>::iterator iter_CDl; // CDl = constraint_dst list
/*################################################################################################*/
#endif // CONSTRAINT_H
// eof
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