/usr/include/ghemical/geomopt.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 | // GEOMOPT.H : geometry optimization classes.
// 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 GEOMOPT_H
#define GEOMOPT_H
class geomopt_param;
class geomopt;
/*################################################################################################*/
#include "engine.h"
#include "eng1_qm.h"
#include "conjgrad.h"
/*################################################################################################*/
class geomopt_param
{
protected:
bool confirm; // for GUI only...
public:
bool enable_nsteps;
i32s treshold_nsteps;
bool enable_grad;
f64 treshold_grad;
bool enable_delta_e;
f64 treshold_delta_e;
public:
geomopt_param(setup * su)
{
confirm = false;
// set the defaults...
// ^^^^^^^^^^^^^^^^^^^
enable_nsteps = true;
treshold_nsteps = 2500;
setup1_qm * suqm = dynamic_cast<setup1_qm *>(su);
if (suqm != NULL) treshold_nsteps = 500; // override...
enable_grad = true;
treshold_grad = 1.0e-3;
enable_delta_e = false;
treshold_delta_e = 1.0e-7;
}
~geomopt_param(void) { }
bool GetConfirm(void) { return confirm; }
void Confirm(void) { confirm = true; }
};
/*################################################################################################*/
/// A geometry optimization class.
class geomopt : public conjugate_gradient
{
protected:
engine * eng;
public:
geomopt(engine *, i32s, f64, f64);
~geomopt(void);
f64 GetValue(void); // virtual
f64 GetGradient(void); // virtual
};
/*################################################################################################*/
#endif // GEOMOPT_H
// eof
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