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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) 2003-2004 00008 * 00009 * Developed by Jean Bréfort <jean.brefort@normalesup.org> 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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