/usr/include/ghemical/utility.h is in libghemical-dev 3.0.0-4.1build2.
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 | // UTILITY.H : many utility functions and classes...
// Copyright (C) 1998 Tommi Hassinen, Geoff Hutchison.
// 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 UTILITY_H
#define UTILITY_H
#include "libghemicaldefine.h"
class superimpose;
/*################################################################################################*/
#include "atom.h"
#include "bond.h"
#include "model.h"
#include "conjgrad.h"
/*################################################################################################*/
/// This class can be used to superimpose coordinate sets.
class superimpose : public conjugate_gradient
{
protected:
model * mdl;
i32s index[2];
i32s counter;
f64 value;
f64 rot[3]; f64 drot[3];
f64 loc[3]; f64 dloc[3];
public:
superimpose(model *, i32s, i32s);
~superimpose(void);
f64 GetRMS(void);
void Compare(const f64 *, const f64 *, bool, f64 * = NULL);
f64 GetValue(void); // virtual
f64 GetGradient(void); // virtual
void Transform(void);
};
/*################################################################################################*/
/** An utility class (template) to release memory when program closes.
If you have, say a table that you have to create when program starts,
and to destroy it when program closes. For example
int * table = new int[100];
The memory will be automatically released if you attach an "cleaner" for it:
int * table = new int[100];
singleton_cleaner<int> table_cleaner(table);
*/
template<class TYPE1> class singleton_cleaner
{
private:
TYPE1 * instance;
public:
singleton_cleaner(TYPE1 * p1 = NULL) { instance = p1; }
~singleton_cleaner(void) { if (instance) delete instance; }
bool SetInstance(TYPE1 * p1) { if (instance) return false; instance = p1; return true; }
};
/*################################################################################################*/
void DefineSecondaryStructure(model *);
f64 HBondEnergy(model *, i32s *, i32s *);
bool TorsionCheck(model *, i32s, i32s *, fGL);
/*################################################################################################*/
#endif // UTILITY_H
// eof
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