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 double value; 00104 int prec; 00106 int delta; 00107 } GcuValue; 00108 00112 typedef struct 00113 { 00115 double value; 00117 int prec; 00119 int delta; 00121 char *unit; 00122 } GcuDimensionalValue; 00123 00127 typedef struct 00128 { 00130 unsigned char Z; 00132 enum gcu_radius_type type; 00134 GcuValue value; 00136 char charge; 00138 char* scale; 00140 char cn; //coordination number: -1: unspecified 00142 enum gcu_spin_state spin; 00143 } GcuAtomicRadius; 00144 00148 typedef struct 00149 { 00151 unsigned char Z; 00153 GcuValue value; 00155 char* scale; 00156 } GcuElectronegativity; 00157 00161 typedef struct 00162 { 00164 unsigned char A; 00166 char *name; 00168 GcuValue abundance; 00170 GcuValue mass; 00172 char spin; 00174 char *decay_modes; 00176 GcuDimensionalValue decay_period; 00177 } GcuIsotope; 00178 00179 00186 const gdouble* gcu_element_get_default_color (gint Z); 00192 const gchar* gcu_element_get_symbol (gint Z); 00197 const gchar* gcu_element_get_name (gint Z); 00203 gint gcu_element_get_Z (gchar* symbol); 00221 gboolean gcu_element_get_radius (GcuAtomicRadius* radius); 00234 gboolean gcu_element_get_electronegativity (GcuElectronegativity* en); 00241 const GcuAtomicRadius** gcu_element_get_radii (gint Z); 00248 const GcuElectronegativity** gcu_element_get_electronegativities (gint Z); 00255 void gcu_element_load_databases (char* name, ...); 00256 00257 G_END_DECLS 00258 00259 #endif //GCU_CHEMISTRY_H