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atom.h

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00001 /*                               -*- Mode: C -*- 
00002  * atom.h
00003  * Copyright © 2002-03 Laboratoire de Biologie Informatique et Théorique
00004  *                  Université de Montréal.
00005  * Author           : Patrick Charbonneau
00006  * Created On       : Wed Sep 12 16:48:15 2003
00007  * $Revision: 1.6 $
00008  * $Id: atom.h,v 1.6 2003/10/01 13:06:27 larosem Exp $
00009  *
00010  * This file is part of xmlcpg.
00011  *
00012  * xmlcpg is free software; you can redistribute it and/or modify it under
00013  * the terms of the GNU Lesser General Public License as published by the Free
00014  * Software Foundation; either version 2 of the License, or (at your option)
00015  * any later version.
00016  *
00017  * xmlcpg is distributed in the hope that it will be useful, but WITHOUT ANY
00018  * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
00019  * FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for
00020  * more details.
00021  *
00022  * You should have received a copy of the GNU Lesser General Public License
00023  * along with xmlcpg; if not, write to the Free Software Foundation, Inc.,
00024  * 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
00025  */
00026 
00027 
00028 #ifndef _rnaml_atom_h_
00029 #define _rnaml_atom_h_
00030 
00031 #include "object.h"
00032 #include "xmlcpg.h"
00033 
00034 
00035 
00039 typedef struct rnamlATOM rnamlAtom;
00040 
00045 rnamlAtom* rnamlnewAtom ();
00046 
00052 rnamlAtom* rnamlcloneAtom (const rnamlAtom *atom);
00053 
00058 void rnamldeleteAtom (rnamlAtom *atom);
00059 
00065 int rnamlisAtom (const rnamlObject *obj);
00066 
00073 int rnamlequalsAtom (const rnamlAtom *left, const rnamlAtom *right);
00074 
00081 const char* rnamlgetAtomSerial (const rnamlAtom *atom);
00082 
00089 void rnamlsetAtomSerial (rnamlAtom *atom, const char *serial);
00090 
00096 const char* rnamlgetAtomAtomType (const rnamlAtom *atom);
00097 
00104 void rnamlsetAtomAtomType (rnamlAtom *atom, const char *atomType);
00105 
00111 float rnamlgetAtomX (const rnamlAtom *atom);
00112 
00119 void rnamlsetAtomX (rnamlAtom *atom, float x);
00120 
00126 float rnamlgetAtomY (const rnamlAtom *atom);
00127 
00134 void rnamlsetAtomY (rnamlAtom *atom, float y);
00135 
00141 float rnamlgetAtomZ (const rnamlAtom *atom);
00142 
00149 void rnamlsetAtomZ (rnamlAtom *atom, float z);
00150 
00156 float rnamlgetAtomOccupancy (const rnamlAtom *atom);
00157 
00164 void rnamlsetAtomOccupancy (rnamlAtom *atom, float occupancy);
00165 
00171 float rnamlgetAtomTempFactor (const rnamlAtom *atom);
00172 
00179 void rnamlsetAtomTempFactor (rnamlAtom *atom, float tempFactor);
00180 
00186 const char* rnamlgetAtomSegId (const rnamlAtom *atom);
00187 
00194 void rnamlsetAtomSegId (rnamlAtom *atom, const char *segId);
00195 
00201 const char* rnamlgetAtomElement (const rnamlAtom *atom);
00202 
00209 void rnamlsetAtomElement (rnamlAtom *atom, const char *element);
00210 
00216 const char* rnamlgetAtomCharge (const rnamlAtom *atom);
00217 
00224 void rnamlsetAtomCharge (rnamlAtom *atom, const char *charge);
00225 
00232 xmlcpgObject* rnamltoXMLAtom (const rnamlAtom *atom);
00233 
00234 #endif
00235 

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