# chemistry.h

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    00001 // -*- C -*-
    00002
    00003 /*
    00004  * Gnome Chemisty Utils
    00005  * chemistry.h
    00006  *
    00007  * Copyright (C) 2003-2006 Jean Bréfort <jean.brefort@normalesup.org>
    00008  *
    00009  * This program is free software; you can redistribute it and/or
    00010  * modify it under the terms of the GNU General Public License as
    00011  * published by the Free Software Foundation; either version 2 of the
    00012  * License, or (at your option) any later version.
    00013  *
    00014  * This program is distributed in the hope that it will be useful,
    00015  * but WITHOUT ANY WARRANTY; without even the implied warranty of
    00016  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00017  * GNU General Public License for more details.
    00018  *
    00019  * You should have received a copy of the GNU General Public License
    00020  * along with this program; if not, write to the Free Software
    00021  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
    00022  * USA
    00023  */
    00024
    00025
    00041 #ifndef GCU_CHEMISTRY_H
    00042 #define GCU_CHEMISTRY_H
    00043
    00044 #include <glib.h>
    00045
    00055 G_BEGIN_DECLS
    00056
    00060 #define MAX_ELT 116
    00061
    00071 enum gcu_spin_state
    00072 {
    00073         GCU_N_A_SPIN,
    00074         GCU_LOW_SPIN,
    00075         GCU_HIGH_SPIN
    00076 };
    00077
    00090 enum gcu_radius_type
    00091 {
    00092         GCU_RADIUS_UNKNOWN,
    00093         GCU_ATOMIC,
    00094         GCU_IONIC,
    00095         GCU_METALLIC,
    00096         GCU_COVALENT,
    00097         GCU_VAN_DER_WAALS
    00098 };
    00099
    00103 typedef struct
    00104 {
    00106         double value;
    00108         int prec;
    00110         int delta;
    00111 } GcuValue;
    00112
    00116 typedef struct
    00117 {
    00119         double value;
    00121         int prec;
    00123         int delta;
    00125         const char *unit;
    00126 } GcuDimensionalValue;
    00127
    00131 typedef struct
    00132 {
    00134         unsigned char Z;
    00136         enum gcu_radius_type type;
    00138         GcuDimensionalValue value;
    00140         char charge;
    00142         char const* scale;
    00144         char cn;        //coordination number: -1: unspecified
    00146         enum gcu_spin_state spin;
    00147 } GcuAtomicRadius;
    00148
    00152 typedef struct
    00153 {
    00155         unsigned char Z;
    00157         GcuValue value;
    00159         char const *scale;
    00160 } GcuElectronegativity;
    00161
    00165 typedef struct
    00166 {
    00168         unsigned char A;
    00170         char *name;
    00172         GcuValue abundance;
    00174         GcuValue mass;
    00176         char spin;
    00178         char *decay_modes;
    00180         GcuDimensionalValue decay_period;
    00181 } GcuIsotope;
    00182
    00189 const gdouble* gcu_element_get_default_color (gint Z);
    00195 const gchar* gcu_element_get_symbol (gint Z);
    00200 const gchar* gcu_element_get_name (gint Z);
    00206 gint gcu_element_get_Z (gchar* symbol);
    00224 gboolean gcu_element_get_radius (GcuAtomicRadius* radius);
    00237 gboolean gcu_element_get_electronegativity (GcuElectronegativity* en);
    00247 GcuDimensionalValue const *gcu_element_get_ionization_energy (int Z, int N);
    00260 GcuDimensionalValue const *gcu_element_get_electron_affinity (int Z, int N);
    00267 const GcuAtomicRadius** gcu_element_get_radii (gint Z);
    00274 const GcuElectronegativity** gcu_element_get_electronegativities (gint Z);
    00281 void gcu_element_load_databases (char* name, ...);
    00282
    00289 gchar* gcu_value_get_string (GcuValue const *value);
    00290
    00297 gchar* gcu_dimensional_value_get_string (GcuDimensionalValue const *value);
    00298
    00299 G_END_DECLS
    00300
    00301 #endif //GCU_CHEMISTRY_H