/usr/include/ghemical/chn_info.h is in libghemical-dev 3.0.0-2.
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 | // CHN_INFO.H : a class protein/RNA/DNA chain information storage.
// 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 CHN_INFO_H
#define CHN_INFO_H
#include "libghemicaldefine.h"
class chn_info;
/*################################################################################################*/
class model; // model.h
#include "typedef.h"
/*################################################################################################*/
#define PSTATE_CHARGE_mask 0x07 // three least significant bits...
#define PSTATE_SIGN_NEGATIVE 0x08
#define PSTATE_SIGN_POSITIVE 0x10
#define PSTATE_CHARGED_TERMINAL 0x20
/** A "##chain info"-class.
This is used in the context of peptides/proteins and nucleic acids...
*/
class chn_info
{
public:
enum chn_type
{
not_defined = 0, amino_acid = 1, nucleic_acid = 2
};
protected:
chn_type type;
i32s id_mol; ///< the molecule number (see also atom::id[]).
i32s id_chn; ///< the chain number (see also atom::id[]).
i32s length;
char * sequence1; // 1-letter codes (C-string).
char ** sequence3; // 3-letter codes (new-allocated NULL-terminated array of C-strings).
char * ss_state; // sec-str-state (as determined in DefineSecondaryStructure()).
char * p_state; // protonation state (as determined in SF).
char * description;
friend class sequencebuilder;
friend class setup1_sf;
friend void DefineSecondaryStructure(model *); // protein-specific...
friend f64 HBondEnergy(model *, i32s *, i32s *); // protein-specific...
public:
chn_info(void);
chn_info(chn_type, i32s);
chn_info(const chn_info &);
~chn_info(void);
chn_type GetType(void) { return type; }
i32s GetLength(void) { return length; }
i32s GetIDmol(void) { return id_mol; }
i32s GetIDchn(void) { return id_chn; }
const char * GetSequence1(void) { return (const char *) sequence1; }
const char ** GetSequence3(void) { return (const char **) sequence3; }
const char * GetSecStrStates(void) { return (const char *) ss_state; }
const char * GetProtonationStates(void) { return (const char *) p_state; }
};
/*################################################################################################*/
#endif // CHN_INFO_H
// eof
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