chemistry.h

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// -*- C -*-

/*
 * Gnome Chemisty Utils
 * chemistry.h
 *
 * Copyright (C) 2003-2011 Jean Bréfort <jean.brefort@normalesup.org>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
 * USA
 */


#ifndef GCU_CHEMISTRY_H
#define GCU_CHEMISTRY_H

#ifdef  __cplusplus
extern "C" {
#endif

#define MAX_ELT 116

enum gcu_spin_state
{
        GCU_N_A_SPIN,
        GCU_LOW_SPIN,
        GCU_HIGH_SPIN
};

enum gcu_radius_type
{
        GCU_RADIUS_UNKNOWN,
        GCU_ATOMIC,
        GCU_IONIC,
        GCU_METALLIC,
        GCU_COVALENT,
        GCU_VAN_DER_WAALS
};

typedef struct
{
        double value;
        int prec;
        int delta;
} GcuValue;

typedef struct
{
        double value;
        int prec;
        int delta;
        const char *unit;
} GcuDimensionalValue;

typedef struct
{
        unsigned char Z;
        enum gcu_radius_type type;
        GcuDimensionalValue value;
        char charge;
        char const* scale;
        char cn;        //coordination number: -1: unspecified
        enum gcu_spin_state spin;
} GcuAtomicRadius;

typedef struct
{
        unsigned char Z;
        GcuValue value;
        char const *scale;
} GcuElectronegativity;

typedef struct
{
        unsigned char A;
        char *name;
        GcuValue abundance;
        GcuValue mass;
        char spin;
        char *decay_modes;
        GcuDimensionalValue decay_period;
} GcuIsotope;

const double* gcu_element_get_default_color (int Z);
const char* gcu_element_get_symbol (int Z);
const char* gcu_element_get_name (int Z);
int gcu_element_get_Z (char* symbol);
int gcu_element_get_radius (GcuAtomicRadius* radius);
int gcu_element_get_electronegativity (GcuElectronegativity* en);
GcuDimensionalValue const *gcu_element_get_ionization_energy (int Z, int N);
GcuDimensionalValue const *gcu_element_get_electron_affinity (int Z, int N);
char *gcu_element_get_weight_as_string (int Z);
char const *gcu_element_get_electronic_configuration (int Z);
const GcuAtomicRadius** gcu_element_get_radii (int Z);
const GcuElectronegativity** gcu_element_get_electronegativities (int Z);
void gcu_element_load_databases (char const *name, ...);

char* gcu_value_get_string (GcuValue const *value);

char* gcu_dimensional_value_get_string (GcuDimensionalValue const *value);

#ifdef  __cplusplus
}       // extern "C"
#endif

#endif //GCU_CHEMISTRY_H