Function manipulating CHFL_CELL¶

CHFL_CELL * chfl_cell(double a, double b, double c)

Create an ORTHORHOMBIC UnitCell from the three lenghts.

Return

A pointer to the UnitCell, or NULL in case of error

Parameters

• a -

  first lenght of the cell (in Angstroms)

• b -

  second lenght of the cell (in Angstroms)

• c -

  third lenght of the cell (in Angstroms)

CHFL_CELL * chfl_cell_from_frame(const CHFL_FRAME * frame)

Get the UnitCell from a frame.

Return

A pointer to the UnitCell, or NULL in case of error

Parameters

• frame -

  the frame

int chfl_cell_lengths(const CHFL_CELL * cell, double * a, double * b, double * c)

Get the cell lenghts.

Return

The status code

Parameters

• cell -

  the unit cell to read

• a -

  first lenght of the cell (in Angstroms)

• b -

  second lenght of the cell (in Angstroms)

• c -

  third lenght of the cell (in Angstroms)

int chfl_cell_set_lengths(CHFL_CELL * cell, double a, double b, double c)

Set the unit cell lenghts.

Return

The status code

Parameters

• cell -

  the unit cell to modify

• a -

  first lenght of the cell (in Angstroms)

• b -

  second lenght of the cell (in Angstroms)

• c -

  third lenght of the cell (in Angstroms)

int chfl_cell_angles(const CHFL_CELL * cell, double * alpha, double * beta, double * gamma)

Get the cell angles, in degrees.

Return

The status code

Parameters

• cell -

  the cell to read

• alpha -

  angle of the cell between the vectors b and c (in degree)

• beta -

  angle of the cell between the vectors a and c (in degree)

• gamma -

  angle of the cell between the vectors a and b (in degree)

int chfl_cell_set_angles(CHFL_CELL * cell, double alpha, double beta, double gamma)

Set the cell angles, in degrees. This is only possible for TRICLINIC cells.

Return

The status code

Parameters

• cell -

  the unit cell to modify

• alpha -

  angle of the cell between the vectors b and c (in degree)

• beta -

  angle of the cell between the vectors a and c (in degree)

• gamma -

  angle of the cell between the vectors a and b (in degree)

int chfl_cell_matrix(const CHFL_CELL * cell, double(*) matrix[3])

Get the unit cell matricial representation.

Return

The status code

Parameters

• cell -

  the unit cell to use

• matrix -

  the matrix to fill. It should be a 3x3 matrix.

CHFL_CELL_TYPES enum

Available cell types in chemfiles.

Values:

• CHFL_CELL_ORTHORHOMBIC = = 0 -

  The three angles are 90°

• CHFL_CELL_TRICLINIC = = 1 -

  The three angles may not be 90°

• CHFL_CELL_INFINITE = = 2 -

  Cell type when there is no periodic boundary conditions.

int chfl_cell_type(const CHFL_CELL * cell, chfl_cell_type_t * type)

Get the cell type.

Return

The status code

Parameters

• cell -

  the unit cell to read

• type -

  the type of the cell

int chfl_cell_set_type(CHFL_CELL * cell, chfl_cell_type_t type)

Set the cell type.

Return

The status code

Parameters

• cell -

  the cell to modify

• type -

  the new type of the cell

int chfl_cell_free(CHFL_CELL * cell)

Destroy an unit cell, and free the associated memory.

Return

The status code

Parameters

• cell -

  The cell to destroy