src/ccp4_unitcell.h File Reference

C library for manipulations based on cell parameters. More...

#include <math.h>

Go to the source code of this file.

Functions
double	ccp4uc_frac_orth_mat (const double cell[6], const int ncode, double ro[3][3], double rf[3][3])
double	ccp4uc_calc_rcell (const double cell[6], double rcell[6])
void	ccp4uc_orth_to_frac (const double rf[3][3], const double xo[3], double xf[3])
void	ccp4uc_frac_to_orth (const double ro[3][3], const double xf[3], double xo[3])
void	ccp4uc_orthu_to_fracu (const double rf[3][3], const double uo[6], double uf[6])
void	ccp4uc_fracu_to_orthu (const double ro[3][3], const double uf[6], double uo[6])
double	ccp4uc_calc_cell_volume (const double cell[6])
int	ccp4uc_cells_differ (const double cell1[6], const double cell2[6], const double tolerance)
int	ccp4uc_is_rhombohedral (const float cell[6], const float tolerance)
int	ccp4uc_is_hexagonal (const float cell[6], const float tolerance)

---

Detailed Description

C library for manipulations based on cell parameters.

Author:

Martyn Winn

---

Function Documentation

double ccp4uc_calc_cell_volume

(

const double

cell[6]

)

Calculate cell volume from cell parameters.

Parameters:

cell

Returns:

Cell volume.

Calculate cell volume from cell parameters.

Parameters:

[in]

cell

direct space cell parameters

Returns:

Cell volume.

Referenced by ccp4uc_calc_rcell(), and ccp4uc_cells_differ().

double ccp4uc_calc_rcell	(	const double	cell[6],
		double	rcell[6]
	)

From input cell, find dimensions of reciprocal cell.

Parameters:

cell
rcell

Returns:

Reciprocal cell volume

From input cell, find dimensions of reciprocal cell.

Parameters:

[in]	cell	direct space unit cell parameters.
[out]	rcell	reciprocal space unit cell parameters.

Returns:

Reciprocal cell volume

References ccp4uc_calc_cell_volume().

int ccp4uc_cells_differ	(	const double	cell1[6],
		const double	cell2[6],
		const double	tolerance
	)

Check cells agree within tolerance.

Parameters:

cell1	First cell.
cell2	Second cell.
tolerance	A tolerance for agreement.

Returns:

1 if cells differ by more than tolerance, 0 otherwise.

Check cells agree within tolerance.

Parameters:

[in]	cell1	Cell parameters of first cell.
[in]	cell2	Cell parameters of second cell.
[in]	tolerance	A tolerance for agreement.

Returns:

1 if cells differ by more than tolerance, 0 otherwise.

References ccp4_liberr_verbosity(), and ccp4uc_calc_cell_volume().

Referenced by MtzGetUserCellTolerance().

double ccp4uc_frac_orth_mat	(	const double	cell[6],
		const int	ncode,
		double	ro[3][3],
		double	rf[3][3]
	)

From input cell and orthogonalisation code, find orthogonalisation and fractionalisation matrices.

Parameters:

cell
ncode
ro
rf

Returns:

Cell volume

From input cell and orthogonalisation code, find orthogonalisation and fractionalisation matrices.

Parameters:

[in]	cell	unit cell parameters
[in]	ncode	orthogonalisation code: ncode = 1 - xo along a zo along c* ncode = 2 - xo along b zo along a* ncode = 3 - xo along c zo along b* ncode = 4 - trigonal only - xo along a+b yo alon a-b zo along c* ncode = 5 - xo along a* zo along c ncode = 6 - xo along a yo along b*
[out]	ro	orthogonalization matrix
[out]	rf	fractionalisation matrix

Returns:

Cell volume

References invert3matrix().

void ccp4uc_frac_to_orth	(	const double	ro[3][3],
		const double	xf[3],
		double	xo[3]
	)

Convert fractional to orthogonal coordinates.

Parameters:

ro
xf
xo

Returns:

void

Convert fractional to orthogonal coordinates.

Parameters:

[in]	ro	orthogonalization matrix
[in]	xf	fractional coordinates
[out]	xo	orthogonal coordinates

Returns:

void

void ccp4uc_fracu_to_orthu	(	const double	ro[3][3],
		const double	uf[6],
		double	uo[6]
	)

Convert fractional to orthogonal u matrix.

Parameters:

ro
uf
uo

Returns:

void

Convert fractional to orthogonal u matrix.

Parameters:

[in]	ro	orthogonalization matrix
[in]	uf	fractional u matrix
[out]	uo	orthogonal u matrix

Returns:

void

References ccp4_3matmul().

int ccp4uc_is_hexagonal	(	const float	cell[6],
		const float	tolerance
	)

Check if cell parameters conform to a hexagonal setting.

Parameters:

cell	Cell parameters. Angles are assumed to be in degrees.
tolerance	A tolerance for agreement.

Returns:

1 if cell parameters conform, 0 otherwise.

Check if cell parameters conform to a hexagonal setting.

Parameters:

[in]	cell	Cell parameters. Angles are assumed to be in degrees.
[in]	tolerance	A tolerance for agreement.

Returns:

1 if cell parameters conform, 0 otherwise.

Referenced by ccp4spg_check_symm_cell().

int ccp4uc_is_rhombohedral	(	const float	cell[6],
		const float	tolerance
	)

Check if cell parameters conform to a rhombohedral setting.

Parameters:

cell	Cell parameters. Angles are assumed to be in degrees.
tolerance	A tolerance for agreement.

Returns:

1 if cell parameters conform, 0 otherwise.

Check if cell parameters conform to a rhombohedral setting.

Parameters:

[in]	cell	Cell parameters. Angles are assumed to be in degrees.
[in]	tolerance	A tolerance for agreement.

Returns:

1 if cell parameters conform, 0 otherwise.

Referenced by ccp4spg_check_symm_cell().

void ccp4uc_orth_to_frac	(	const double	rf[3][3],
		const double	xo[3],
		double	xf[3]
	)

Convert orthogonal to fractional coordinates. Translation only if deliberate origin shift - does this ever happen? Leave it to the application.

Parameters:

rf
xo
xf

Returns:

void

Convert orthogonal to fractional coordinates. Translation only if deliberate origin shift - does this ever happen? Leave it to the application.

Parameters:

[in]	rf	fractionalisation matrix
[in]	xo	orthogonal coordinates
[out]	xf	fractional coordinates

Returns:

void

void ccp4uc_orthu_to_fracu	(	const double	rf[3][3],
		const double	uo[6],
		double	uf[6]
	)

Convert orthogonal to fractional u matrix.

Parameters:

rf
uo
uf

Returns:

void

Convert orthogonal to fractional u matrix.

Parameters:

[in]	rf	fractionalisation matrix
[in]	uo	orthogonal u matrix
[out]	uf	fractional u matrix

Returns:

void

References ccp4_3matmul().