morfeus.solid_angle module#

Solid angle code.

class morfeus.solid_angle.SolidAngle(elements, coordinates, metal_index, radii=None, radii_type='crc', density=0.001)[source]#

Bases: object

Calculates and stores the results of a solid angle calculation.

As described in J. Chem. Theory Comput. 2013, 9 (12), 5734-5744 and Dalton Trans. 2006, 33, 3991.

Parameters:

  • elements (Iterable[int] | Iterable[str]) – Elements as atomic symbols or numbers

  • coordinates (ArrayLike2D) – Coordinates (Å)

  • metal_index (int) – Index of central atom (1-inexed)

  • radii (ArrayLike1D | None) – vdW radii (Å)

  • radii_type (str) – Type of vdW radii: ‘alvarez’, ‘bondi’, ‘crc’ or ‘truhlar’

  • density (float) – Area per point (Ų) on the sphere surface

cone_angle#

Solid cone angle (degrees)

Type:

float

solid_angle#

Solid angle (steradians)

Type:

float

G#

G parameter

Type:

float

print_report()[source]#

Prints report of results.

Return type:

None

morfeus.solid_angle.cli(file)[source]#

CLI for solid angle.

Parameters:

file (str) – Geometry file

Returns:

Partially instantiated class

Return type:

Any