/usr/lib/emboss/include/embprop.h is in emboss-lib 6.6.0-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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**
** Residue/sequence properties
**
** @author Copyright (c) 1999 Alan Bleasby
** @version $Revision: 1.28 $
** @modified 24 Nov 1999 - GWW - Added embPropProtGaps and embPropProt1to3
** @modified 1 Sept 2000 - GWW - Added embPropTransition embPropTranversion
** @modified 4 July 2001 - DMAM - Modified embPropAminoRead embPropCalcMolwt
** @modified 4 July 2001 - DMAM - Added embPropCalcMolwtMod
** @modified 1 July 2008 - JISON - Added embPropGet* functions
** @modified $Date: 2011/10/18 14:24:25 $ by $Author: rice $
** @@
**
** This library is free software; you can redistribute it and/or
** modify it under the terms of the GNU Lesser General Public
** License as published by the Free Software Foundation; either
** version 2.1 of the License, or (at your option) any later version.
**
** This library 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
** Lesser General Public License for more details.
**
** You should have received a copy of the GNU Lesser General Public
** License along with this library; if not, write to the Free Software
** Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston,
** MA 02110-1301, USA.
**
******************************************************************************/
#ifndef EMBPROP_H
#define EMBPROP_H
/* ========================================================================= */
/* ============================= include files ============================= */
/* ========================================================================= */
#include "ajdefine.h"
#include "ajstr.h"
#include "ajfile.h"
#include "ajlist.h"
#include "ajseqdata.h"
AJ_BEGIN_DECLS
/* ========================================================================= */
/* =============================== constants =============================== */
/* ========================================================================= */
#define EMBPROPSIZE 29
#define EMBPROPMOLWT 0
#define EMBEMBPROPTINY 1
#define EMBPROPSMALL 2
#define EMBPROPALIPHATIC 3
#define EMBPROPAROMATIC 4
#define EMBPROPNONPOLAR 5
#define EMBPROPPOLAR 6
#define EMBPROPCHARGE 7
#define EMBPROPPOSITIVE 8
#define EMBPROPNEGATIVE 9
#define EMBPROPABSORBANCE 10
#define EMBPROPHINDEX 26
#define EMBPROPOINDEX 27
#define EMBPROPWINDEX 28
/* define monoisotopic masses for common N- and C- terminal modifications
**
**Values from Expasy
**
**http://www.expasy.org/tools/findmod/findmod_masses.html
*/
#define EMBPROPMSTN_H 1.00783
#define EMBPROPMSTN_FORMYL 29.01823
#define EMBPROPMSTN_ACETYL 43.04013
#define EMBPROPMSTC_OH 17.00274
#define EMBPROPMSTC_AMIDE 16.01804
/* ========================================================================= */
/* ============================== public data ============================== */
/* ========================================================================= */
/* @data EmbPPropAmino ********************************************************
**
** Amino acid properties
**
** @attr tiny [ajint] tiny
** @attr sm_all [ajint] small
** @attr aliphatic [ajint] aliphatic
** @attr aromatic [ajint] aromatic
** @attr nonpolar [ajint] non-polar
** @attr polar [ajint] polar
** @attr charge [float] charge
** @attr pve [ajint] positive
** @attr nve [ajint] negative
** @attr extcoeff [ajint] extinction coefficient
** @attr Padding [char[4]] padding to alignment boundary
** @@
******************************************************************************/
typedef struct EmbSPropAmino
{
ajint tiny;
ajint sm_all;
ajint aliphatic;
ajint aromatic;
ajint nonpolar;
ajint polar;
float charge;
ajint pve;
ajint nve;
ajint extcoeff;
char Padding[4];
} EmbOPropAmino;
#define EmbPPropAmino EmbOPropAmino*
/* @data EmbPPropMolwt ********************************************************
**
** Molecular weights
**
** @attr average [double] average molwt
** @attr mono [double] monoisotopic molwt
** @@
******************************************************************************/
typedef struct EmbSPropMolwt
{
double average;
double mono;
} EmbOPropMolwt;
#define EmbPPropMolwt EmbOPropMolwt*
typedef struct EmbSPropFrag /* Enzyme digestion structure */
{
ajint start;
ajint end;
double molwt;
AjBool isfrag;
char Padding[4];
} EmbOPropFrag;
#define EmbPPropFrag EmbOPropFrag*
/* ========================================================================= */
/* =========================== public functions ============================ */
/* ========================================================================= */
/*
** Prototype definitions
*/
EmbPPropAmino *embPropEaminoRead(AjPFile fp);
EmbPPropMolwt *embPropEmolwtRead(AjPFile fp);
void embPropAminoDel(EmbPPropAmino **thys);
void embPropMolwtDel(EmbPPropMolwt **thys);
float embPropMolwtGetMolwt(const EmbPPropMolwt prop);
float embPropGetCharge(const EmbPPropAmino prop);
AjBool embPropGetProperties(const EmbPPropAmino prop, AjPStr* Pstr);
ajint embPropGetTiny(const EmbPPropAmino prop);
ajint embPropGetSmall(const EmbPPropAmino prop);
ajint embPropGetAliphatic(const EmbPPropAmino prop);
ajint embPropGetAromatic(const EmbPPropAmino prop);
ajint embPropGetNonpolar(const EmbPPropAmino prop);
ajint embPropGetPolar(const EmbPPropAmino prop);
ajint embPropGetPve(const EmbPPropAmino prop);
ajint embPropGetNve(const EmbPPropAmino prop);
ajint embPropGetExtcoeff(const EmbPPropAmino prop);
/* void embPropAminoRead (void); */
void embPropCalcFragments (const char *s, ajint n,
AjPList *l, AjPList *pa,
AjBool unfavoured, AjBool overlap,
AjBool allpartials, ajint *ncomp, ajint *npart,
AjPStr *rname, AjBool nterm, AjBool cterm,
AjBool dorag, EmbPPropMolwt const *mwdata,
AjBool mono);
double embPropCalcMolextcoeff(const char *s, ajint start, ajint end,
AjBool cystine, EmbPPropAmino const *aadata);
double embPropCalcMolwt (const char *s, ajint start, ajint end,
EmbPPropMolwt const *mwdata, AjBool mono);
/* new method for chemically modified ends */
double embPropCalcMolwtMod (const char *s, ajint start, ajint end,
EmbPPropMolwt const *mwdata, AjBool mono,
double nmass, double cmass);
const char* embPropCharToThree (char c);
void embPropFixF(float matrix[], float missing);
const char* embPropIntToThree (ajint c);
void embPropNormalF(float matrix[], float missing);
AjPStr embPropProtGaps (AjPSeq seq, ajint pad);
AjPStr embPropProt1to3 (AjPSeq seq, ajint pad);
AjPStr embPropProt1to3Rev (AjPSeq seq, ajint pad);
AjBool embPropPurine (char base);
AjBool embPropPyrimidine (char base);
AjBool embPropTransversion (char base1, char base2);
AjBool embPropTransition (char base1, char base2);
/*
** End of prototype definitions
*/
AJ_END_DECLS
#endif /* !EMBPROP_H */
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