Class TorsionAngler

Create a TorsionAngler object

Parameters:

• options (argparse.Namespace) - Object with dihedral_min and dihedral_max properties that describe the minimum and maximum allowed dihedral angles
• minimum_steps - The minimum steps to take. The actual number of steps may be larger if the allowed range of torsions is greather than max_stepsize*minimum_steps.
• max_stepsize (float) - The largest number of degrees to move the torsion per step.
• minimium_steps (int)

Overrides: object.__init__

Set the structure to operate on and the 4 atoms involved in the torsion

Parameters:

• struct (schrodinger.structure.Structure) - The struct containing the torsion to rotate
• torsion_atoms (list) - A four int list, each int is the atom index of an atom in the torsion, in the order A-B-C-D, where B-C is the bond that rotates when the torsion changes.

Get a value for the torsion that falls within the specified range. The user may have supplied 150-210, but the measured value might be -170 instead of 190. Convert the measured value to fall within the range.

Returns: float

The torsion value converted to fall within the range specified for the min/max of the torsion values.

A generator for structures that step the torsion through the desired values.

Returns: schrodinger.structure.Structure

Each yield gives the structure with the specified torsion marched through the specified values.