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ccp4_unitcell.c File Reference

#include <stdio.h>
#include "ccp4_unitcell.h"
#include "cvecmat.h"
#include "ccp4_errno.h"

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. Martyn Winn

Function Documentation

double ccp4uc_calc_cell_volume (  const double    cell[6] ) 
 

Calculate cell volume from cell parameters.

Parameters:
cell 
Returns:
Cell volume.

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

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.

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

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

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

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.

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.

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

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