crystal.h File Reference

Typedefs
typedef struct _crystal	Crystal

Functions
Crystal *	crystal_new (void)
Crystal *	crystal_copy (const Crystal *cryst)
void	crystal_free (Crystal *cryst)
UnitCell *	crystal_get_cell (Crystal *cryst)
UnitCell *	crystal_relinquish_cell (Crystal *cryst)
double	crystal_get_profile_radius (const Crystal *cryst)
double	crystal_get_resolution_limit (Crystal *cryst)
int	crystal_get_user_flag (Crystal *cryst)
double	crystal_get_osf (Crystal *cryst)
double	crystal_get_Bfac (Crystal *cryst)
double	crystal_get_mosaicity (Crystal *cryst)
const char *	crystal_get_notes (Crystal *cryst)
void	crystal_get_det_shift (Crystal *cryst, double *shift_x, double *shift_y)
long long int	crystal_get_num_saturated_reflections (Crystal *cryst)
long long int	crystal_get_num_implausible_reflections (Crystal *cryst)
void	crystal_set_cell (Crystal *cryst, UnitCell *cell)
void	crystal_set_profile_radius (Crystal *cryst, double r)
void	crystal_set_resolution_limit (Crystal *cryst, double res)
void	crystal_set_user_flag (Crystal *cryst, int flag)
void	crystal_set_osf (Crystal *cryst, double osf)
void	crystal_set_Bfac (Crystal *cryst, double B)
void	crystal_set_mosaicity (Crystal *cryst, double m)
void	crystal_set_notes (Crystal *cryst, const char *notes)
void	crystal_add_notes (Crystal *cryst, const char *notes_add)
void	crystal_set_det_shift (Crystal *cryst, double shift_x, double shift_y)
void	crystal_set_num_saturated_reflections (Crystal *cryst, long long int n)
void	crystal_set_num_implausible_reflections (Crystal *cryst, long long int n)

Detailed Description

Data structure representing a crystal

Typedef Documentation

Crystal

typedef struct _crystal Crystal

This data structure is opaque. You must use the available accessor functions to read and write its contents.

Function Documentation

crystal_copy()

Crystal * crystal_copy ( const Crystal * cryst )

extern

Parameters

cryst

A Crystal to copy.

Creates a new Crystal which is a copy of cryst. The copy is a "deep copy", which means that copies ARE made of the data structures which cryst contains references to, for example its UnitCell.

Returns

A (deep) copy of cryst, or NULL on failure.

crystal_free()

void crystal_free ( Crystal * cryst )

extern

Parameters

cryst

A Crystal to free.

Frees a Crystal, and all internal resources concerning that crystal.

crystal_new()

Crystal * crystal_new ( void )

extern

Create a new Crystal.

Returns

The new unit cell, or NULL on failure.