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/* @include embpdb ************************************************************
**
** Algorithms for handling protein structural data.
** For use with Atom, Chain and Pdb objects defined in ajpdb.h
** Also for use with Hetent, Het, Vdwres, Vdwall, Cmap and Pdbtosp objects
** (also in ajpdb.h)
**
** @author Copyright (C) 2004 Jon Ison (jison@hgmp.mrc.ac.uk)
** @version $Revision: 1.13 $
** @modified $Date: 2012/04/12 20:39:15 $ by $Author: mks $
** @@
**
** 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,
**
******************************************************************************/
#ifndef EMBPDB_H
#define EMBPDB_H
/* ========================================================================= */
/* ============================= include files ============================= */
/* ========================================================================= */
#include "ajdefine.h"
#include "ajpdb.h"
#include "ajdomain.h"
#include "ajmem.h"
#include "ajmess.h"
#include "ajfmt.h"
#include "ajstr.h"
#include "ajlist.h"
AJ_BEGIN_DECLS
/* ========================================================================= */
/* =============================== constants =============================== */
/* ========================================================================= */
/* ========================================================================= */
/* ============================== public data ============================== */
/* ========================================================================= */
/* ========================================================================= */
/* =========================== public functions ============================ */
/* ========================================================================= */
/*
** Prototype definitions
*/
/* ======================================================================= */
/* =========================== Pdb object ================================ */
/* ======================================================================= */
AjBool embAtomInContact(const AjPAtom atm1, const AjPAtom atm2,
float thresh,
const AjPVdwall vdw);
float embAtomDistance(const AjPAtom atm1, const AjPAtom atm2,
const AjPVdwall vdw);
AjBool embPdbResidueIndexI(const AjPPdb pdb, ajuint chn, AjPInt *idx);
AjBool embPdbResidueIndexC(const AjPPdb pdb, char chn, AjPInt *idx);
AjBool embPdbResidueIndexICA(const AjPPdb pdb, ajuint chn, AjPUint *idx,
ajint *nres);
AjBool embPdbResidueIndexCCA(const AjPPdb pdb, char chn, AjPUint *idx,
ajint *nres);
AjBool embPdbToIdx(ajint *idx, const AjPPdb pdb, const AjPStr res,
ajuint chn);
AjBool embPdbListHeterogens(const AjPPdb pdb, AjPList *list_heterogens,
AjPInt *siz_heterogens, ajint *nhet,
AjPFile logfile);
AjBool embPdbidToSp(const AjPStr pdb, AjPStr *spr, const AjPList list);
AjBool embPdbidToAcc(const AjPStr pdb, AjPStr *acc, const AjPList list);
AjBool embPdbidToScop(const AjPPdb pdb, const AjPList list_allscop,
AjPList *list_pdbscopids);
float embVdwRad(const AjPAtom atm, const AjPVdwall vdw);
AjBool embStrideToThree(AjPStr *to, const AjPStr from);
/*
** End of prototype definitions
*/
AJ_END_DECLS
#endif /* !EMBPDB_H */
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