/usr/include/ghemical/eng2_qm_mm.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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 | // ENG2_QM_MM.H : the mixed QM/MM "engine" classes.
// Copyright (C) 2002 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 ENG2_QM_MM_H
#define ENG2_QM_MM_H
#include "libghemical-features.h"
class setup2_qm_mm;
#include "eng1_qm.h"
#include "eng1_mm_default.h"
#ifdef ENABLE_MOPAC7
class eng2_qm_mm_mopac;
#include "eng1_qm_mopac.h"
#endif // ENABLE_MOPAC7
#ifdef ENABLE_MPQC
class eng2_qm_mm_mpqc;
#include "eng1_qm_mpqc.h"
#endif // ENABLE_MPQC
/*################################################################################################*/
class setup2_qm_mm : public setup1_qm, public setup1_mm
{
protected:
static const i32u eng_id_tab[];
static const char * eng_name_tab[];
public:
setup2_qm_mm(model *);
~setup2_qm_mm(void);
void UpdateAtomFlags(void); // virtual
static i32u static_GetEngineCount(void);
static i32u static_GetEngineIDNumber(i32u);
static const char * static_GetEngineName(i32u);
static const char * static_GetClassName(void);
i32u GetEngineCount(void); // virtual
i32u GetEngineIDNumber(i32u); // virtual
const char * GetEngineName(i32u); // virtual
const char * GetClassName_lg(void); // virtual
engine * CreateEngineByIndex(i32u); // virtual
};
/*################################################################################################*/
#ifdef ENABLE_MOPAC7
class eng2_qm_mm_mopac : public eng1_qm_mopac, public eng1_mm_default_bp
{
protected:
public:
eng2_qm_mm_mopac(setup *, i32u, i32u);
~eng2_qm_mm_mopac(void);
i32s GetOrbitalCount(void); // virtual
f64 GetOrbitalEnergy(i32s); // virtual
i32s GetElectronCount(void); // virtual
void Compute(i32u, bool = false); // virtual
virtual bool SetTorsionConstraint(atom *, atom *, atom *, atom *, f64, f64, bool) { assertion_failed(__FILE__, __LINE__, "not yet implemented!"); }
virtual bool RemoveTorsionConstraint(atom *, atom *, atom *, atom *) { assertion_failed(__FILE__, __LINE__, "not yet implemented!"); }
void SetupPlotting(void); // virtual
fGL GetVDWSurf(fGL *, fGL *); // virtual
fGL GetESP(fGL *, fGL *); // virtual
fGL GetElDens(fGL *, fGL *); // virtual
fGL GetOrbital(fGL *, fGL *); // virtual
fGL GetOrbDens(fGL *, fGL *); // virtual
};
#endif // ENABLE_MOPAC7
/*################################################################################################*/
#ifdef ENABLE_MPQC
class eng2_qm_mm_mpqc : public eng1_qm_mpqc, public eng1_mm_default_bp
{
protected:
public:
eng2_qm_mm_mpqc(setup *, i32u, i32u);
~eng2_qm_mm_mpqc(void);
i32s GetOrbitalCount(void); // virtual
f64 GetOrbitalEnergy(i32s); // virtual
i32s GetElectronCount(void); // virtual
void Compute(i32u, bool = false); // virtual
virtual bool SetTorsionConstraint(atom *, atom *, atom *, atom *, f64, f64, bool) { assertion_failed(__FILE__, __LINE__, "not yet implemented!"); }
virtual bool RemoveTorsionConstraint(atom *, atom *, atom *, atom *) { assertion_failed(__FILE__, __LINE__, "not yet implemented!"); }
void SetupPlotting(void); // virtual
fGL GetVDWSurf(fGL *, fGL *); // virtual
fGL GetESP(fGL *, fGL *); // virtual
fGL GetElDens(fGL *, fGL *); // virtual
fGL GetOrbital(fGL *, fGL *); // virtual
fGL GetOrbDens(fGL *, fGL *); // virtual
};
#endif // ENABLE_MPQC
/*################################################################################################*/
#endif // ENG2_QM_MM_H
// eof
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