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chemistry.h File Reference

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Classes

struct  GcuAtomicRadius
struct  GcuElectronegativity

Enumerations

enum  gcu_spin_state
enum  gcu_radius_type

Functions

const gdouble * gcu_element_get_default_color (gint Z)
const gchar * gcu_element_get_symbol (gint Z)
const gchar * gcu_element_get_name (gint Z)
gint gcu_element_get_Z (gchar *symbol)
gboolean gcu_element_get_radius (GcuAtomicRadius *radius)
gboolean gcu_element_get_electronegativity (GcuElectronegativity *en)
const GcuAtomicRadius ** gcu_element_get_radii (gint Z)
const GcuElectronegativity ** gcu_element_get_electronegativities (gint Z)


Detailed Description

C interface to the chemistry library.

To use this file, add the following line to your source file:

#include <chemistry/chemistry.h>

Definition in file chemistry.h.


Enumeration Type Documentation

enum gcu_radius_type
 

gcu_radius_type gcu_radius_type describes the type of the atomic radius Possible values are:

  • GCU_RADIUS_UNKNOWN: unknown,.
  • GCU_ATOMIC: atomic radius,
  • GCU_IONIC: ionic radius,
  • GCU_METALLIC: metallic radius,
  • GCU_COVALENT: covalent radius,
  • GCU_VAN_DER_WAALS: van der Waals radius,

This enumeration is used in the GcuAtomicRadius structure. Definition at line 85 of file chemistry.h.

enum gcu_spin_state
 

gcu_spin_state gcu_spin_state describes the spin state of a central atom in a complex. Possible values are:

  • GCU_N_A_SPIN: unknown,
  • GCU_LOW_SPIN: low spin,
  • GCU_HIGH_SPIN: high spin.

This enumeration is used in the GcuAtomicRadius structure. Definition at line 66 of file chemistry.h.


Function Documentation

const gdouble* gcu_element_get_default_color gint  Z  ) 
 

gcu_element_get_default_color:

Parameters:
Z: the atomic number of the element.
Retreives the default color used for the element.
Returns:
an array of three double values for the red, green and blue components of the color.

const GcuElectronegativity** gcu_element_get_electronegativities gint  Z  ) 
 

gcu_element_get_electronegativities:

Parameters:
Z: the atomic number of the element.
Returns:
a pointer to the array of pointers to GcuElectronegativity structures for all known electronegativities for the element. Last value in the array is NULL.

gboolean gcu_element_get_electronegativity GcuElectronegativity en  ) 
 

gcu_element_get_electronegativity:

Parameters:
en: a pointer to a GcuElectronegativity structure.
Before calling this function, the following fields in the GcuElectronegativity structure must be filled:
  • Z: the atomic number, mandatory
  • scale: the name of the scale (e.g. "Pauling") or NULL

The programs searches an electronegativity value for the element in the scale if given. If one is found the value and the scale (if NULL on calling) are given the corresponding values of the first match before returning.

Returns:
TRUE if a match has been found and FALSE if not.

const gchar* gcu_element_get_name gint  Z  ) 
 

gcu_element_get_name:

Parameters:
Z: the atomic number of the element.
Returns:
the name of the element in the current locale or in english if the current locale is not supported in the database.

const GcuAtomicRadius** gcu_element_get_radii gint  Z  ) 
 

gcu_element_get_radii:

Parameters:
Z: the atomic number of the element.
Returns:
a pointer to the array of pointers to GcuAtomicRadius structures for all known radii for the element. Last value in the array is NULL.

gboolean gcu_element_get_radius GcuAtomicRadius radius  ) 
 

gcu_element_get_symbol:

Parameters:
radius: a pointer to a GcuAtomicRadius structure.
Before calling this function, most fields in the GcuAtomicRadius structure must be filled:
  • Z: the atomic number, mandatory
  • type: the type of the radius searched
  • charge: the charge of the atom. 0 for all radii except ionic radii.
  • cn: the coordination number or -1 if not significant
  • spin: the spin state or GCU_N_A_SPIN if not significant
  • scale: the name of the scale (e.g. "Pauling") or NULL

The programs searches a value corresponding to the fields having a non default value. If one is found the other fields are given the corresponding values f the first match before returning.

Returns:
TRUE if a radius has been found and FALSE if not.

const gchar* gcu_element_get_symbol gint  Z  ) 
 

gcu_element_get_symbol:

Parameters:
Z: the atomic number of the element.
Returns:
the symbol of the element.

gint gcu_element_get_Z gchar *  symbol  ) 
 

gcu_element_get_Z:

Parameters:
symbol: the symbol of the element (e.g. "C" ot "Pt").
Returns:
the atomic number of the element.


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