toolPhysic

toolPhysic — introduce physical values for the chemical species.

Synopsis

gboolean            tool_physic_getElementFromZ         (gchar **name,
                                                         float *radcov,
                                                         int zele);
gboolean            tool_physic_getElementFromSymbol    (int *zele,
                                                         float *radcov,
                                                         gchar *symbol);
enum                ToolUnits;
const gchar**       tool_physic_getUnitNames            (void);
float               tool_physic_getUnitValueInMeter     (ToolUnits unit);
ToolUnits           tool_physic_getUnitFromName         (const gchar *name);

Description

This is a data base associating symbol names and atomic numbers. One can also get the covalent radius of chemical species. It is convenient to plot bindings.

Details

tool_physic_getElementFromZ ()

gboolean            tool_physic_getElementFromZ         (gchar **name,
                                                         float *radcov,
                                                         int zele);

Get the symbol or the covalence radius of the argument zele.

name :

a pointer on an unallocated string (can be NULL) ;

radcov :

a pointer on a float (can be NULL) ;

zele :

the atomic number.

Returns :

TRUE if zele is known in the atomic built-in list.

tool_physic_getElementFromSymbol ()

gboolean            tool_physic_getElementFromSymbol    (int *zele,
                                                         float *radcov,
                                                         gchar *symbol);

Get the the covalence radius or the atomic number of a given atomic symbol.

zele :

a pointer on an integer (can be NULL) ;

radcov :

a pointer on a float (can be NULL) ;

symbol :

the symbol of an atom.

Returns :

TRUE if symbol is known in the atomic built-in list.

enum ToolUnits

typedef enum
  {
    unit_undefined,
    unit_bohr,
    unit_angstroem,
    unit_nanometer,
    /*< private >*/
    nb_units
  } ToolUnits;

The possible length units defined in V_Sim. The special case unit_undefined means that a unit must be defined before any conversion operations may be done.

unit_undefined

the units are undefined.

unit_bohr

the length are given in Bohr (1ang = 0.529177Bohr);

unit_angstroem

the length are given in angstroems ;

unit_nanometer

the length are given in nanometers.

nb_units

private.

Since 3.5


tool_physic_getUnitNames ()

const gchar**       tool_physic_getUnitNames            (void);

It provides the names corresponding to each units.

Returns :

an array, null terminated of strings. It is owned by V_Sim.

Since 3.5


tool_physic_getUnitValueInMeter ()

float               tool_physic_getUnitValueInMeter     (ToolUnits unit);

It provides the factor used to transform unit into meters.

unit :

a ToolUnits.

Returns :

a factor.

Since 3.5


tool_physic_getUnitFromName ()

ToolUnits           tool_physic_getUnitFromName         (const gchar *name);

Find the unit corresponding to the name. If none is found, unit_undefined is returned.

name :

a unit name.

Returns :

a ToolUnits.

Since 3.5