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chemistry.h

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00001 // -*- C -*-
00002 
00003 /* 
00004  * Gnome Chemisty Utils
00005  * chemistry.h 
00006  *
00007  * Copyright (C) 2003
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@ac-dijon.fr>
00010  *
00011  * This library is free software; you can redistribute it and/or
00012  * modify it under the terms of the GNU Lesser General Public
00013  * License as published by the Free Software Foundation; either
00014  * version 2.1 of the License, or (at your option) any later version.
00015  *
00016  * This library is distributed in the hope that it will be useful,
00017  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00018  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00019  * Lesser General Public License for more details.
00020  *
00021  * You should have received a copy of the GNU Lesser General Public
00022  * License along with this library; if not, write to the 
00023  * Free Software Foundation, Inc., 59 Temple Place - Suite 330,
00024  * Boston, MA  02111-1307, USA.
00025  */
00026 
00027 
00042 #ifndef GCU_CHEMISTRY_H
00043 #define GCU_CHEMISTRY_H
00044 
00045 #include <glib.h>
00046 
00056 G_BEGIN_DECLS
00057 
00067 enum gcu_spin_state
00068 {
00069         GCU_N_A_SPIN,
00070         GCU_LOW_SPIN,
00071         GCU_HIGH_SPIN
00072 };
00073 
00086 enum gcu_radius_type
00087 {
00088         GCU_RADIUS_UNKNOWN,
00089         GCU_ATOMIC,
00090         GCU_IONIC,
00091         GCU_METALLIC,
00092         GCU_COVALENT,
00093         GCU_VAN_DER_WAALS
00094 };
00095 
00099 typedef struct
00100 {
00102         unsigned char Z;
00104         enum gcu_radius_type type;
00106         double value;
00108         char charge;
00110         char* scale;
00112         char cn;        //coordination number: -1: unspecified
00114         enum gcu_spin_state spin;
00115 } GcuAtomicRadius;
00116 
00120 typedef struct
00121 {
00123         unsigned char Z;
00125         double value;
00127         char* scale;
00128 } GcuElectronegativity;
00129 
00130 
00138 const gdouble* gcu_element_get_default_color(gint Z);
00144 const gchar* gcu_element_get_symbol(gint Z);
00150 const gchar* gcu_element_get_name(gint Z);
00156 gint gcu_element_get_Z(gchar* symbol);
00175 gboolean gcu_element_get_radius(GcuAtomicRadius* radius);
00189 gboolean gcu_element_get_electronegativity(GcuElectronegativity* en);
00197 const GcuAtomicRadius** gcu_element_get_radii(gint Z);
00205 const GcuElectronegativity** gcu_element_get_electronegativities(gint Z);
00206 
00207 G_END_DECLS
00208 
00209 #endif //GCU_CHEMISTRY_H

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