/usr/include/ghemical/pop_ana.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 | // POP_ANA.H : population analysis classes for QM methods (to determine atomic charges).
// Copyright (C) 2004 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 POP_ANA_H
#define POP_ANA_H
class pop_ana;
struct pop_ana_es_data;
class pop_ana_electrostatic;
/*################################################################################################*/
#include "eng1_qm.h"
#include "conjgrad.h"
/*################################################################################################*/
class pop_ana
{
protected:
setup1_qm * su;
public:
pop_ana(setup1_qm *);
virtual ~pop_ana(void);
virtual void DoPopAna(void) = 0;
};
/*################################################################################################*/
struct pop_ana_es_data
{
fGL x; fGL y; fGL z;
fGL ESP;
};
class pop_ana_electrostatic : public pop_ana, public conjugate_gradient
{
protected:
vector<pop_ana_es_data> data_vector;
f64 * charge;
f64 * dchg;
f64 value;
public:
pop_ana_electrostatic(setup1_qm *);
~pop_ana_electrostatic(void);
void DoPopAna(void); // virtual
void Check(i32s);
f64 GetValue(void); // virtual
f64 GetGradient(void); // virtual
void Calculate(i32s);
};
/*################################################################################################*/
#endif // POP_ANA_H
// eof
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