Main Page | Namespace List | Class Hierarchy | Alphabetical List | Class List | File List | Namespace Members | Class Members | File Members

chemistry.h

Go to the documentation of this file.
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@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 00066 enum gcu_spin_state 00067 { 00068 GCU_N_A_SPIN, 00069 GCU_LOW_SPIN, 00070 GCU_HIGH_SPIN 00071 }; 00072 00085 enum gcu_radius_type 00086 { 00087 GCU_RADIUS_UNKNOWN, 00088 GCU_ATOMIC, 00089 GCU_IONIC, 00090 GCU_METALLIC, 00091 GCU_COVALENT, 00092 GCU_VAN_DER_WAALS 00093 }; 00094 00098 typedef struct 00099 { 00101 unsigned char Z; 00103 enum gcu_radius_type type; 00105 double value; 00107 char charge; 00109 char* scale; 00111 char cn; //coordination number: -1: unspecified 00113 enum gcu_spin_state spin; 00114 } GcuAtomicRadius; 00115 00119 typedef struct 00120 { 00122 unsigned char Z; 00124 double value; 00126 char* scale; 00127 } GcuElectronegativity; 00128 00129 00137 const gdouble* gcu_element_get_default_color(gint Z); 00143 const gchar* gcu_element_get_symbol(gint Z); 00149 const gchar* gcu_element_get_name(gint Z); 00155 gint gcu_element_get_Z(gchar* symbol); 00174 gboolean gcu_element_get_radius(GcuAtomicRadius* radius); 00188 gboolean gcu_element_get_electronegativity(GcuElectronegativity* en); 00196 const GcuAtomicRadius** gcu_element_get_radii(gint Z); 00204 const GcuElectronegativity** gcu_element_get_electronegativities(gint Z); 00205 00206 G_END_DECLS 00207 00208 #endif //GCU_CHEMISTRY_H

Generated on Wed Oct 20 09:55:37 2004 for The Gnome Chemistry Utils by doxygen 1.3.8