Module interface_mod

Return a formatted basename containing the two unit cell formulas for the given two unit cells.

Parameters:

• unit_cell_1 (schrodinger.structure.Structure) - the first unit cell
• unit_cell_2 (schrodinger.structure.Structure) - the second unit cell

Returns: str

the formatted basename containing the two unit cell formulas

From the two given numbers return two least common multiples (LCMs) that are within the specified tolerance of each other. If the numbers are integers and the tolerance is zero then this function is equivalent to the traditional LCM and the two returned LCMs will be identical integers. Raise a ValueError if either integer multiplier is larger than the given maximum.

Parameters:

• smaller (float) - the smaller number
• larger (float) - the larger number
• tolerance (float) - a parameter controlling the extent to which two floats may be considered equivalent
• max_mult (int) - the maximum allowable multiplier, supported to avoid potentially very long loops given that the inputs are floats compared using a specified tolerance
• threshold (float) - a parameter controlling numerical precision

Returns: tuple, tuple

the first tuple contains the two LCMs, the second contains the two integer multipliers, i.e. those integers which when multiplied by the inputs produce the LCMs

Raises:

• ValueError - if either integer multipler is larger than the given maximum

Return a formatted string containing the floats in the given list rounded to the given accuracy and separated by the given separator.

Parameters:

• alist (list) - list of floats
• accuracy (int) - used to round the floats
• separator (str) - used to separate the rounded floats

Returns: str

the formatted string

Delete the given atom properties from the given structure.

Parameters:

• astructure (schrodinger.structure.Structure) - the structure from which to delete atom properties
• keys (list) - keys of atom properties to be deleted

__doc__

Value:

""" Classes and functions to create interface models. Copyright Schrodinger, LLC. All rights reserved."""

FRACT_KEYS

Value:

['s_matsci_f1f2f3', 'r_matsci_f1', 'r_matsci_f2', 'r_matsci_f3']

XTAL_DICT

Value:

{'bond_orders': 'off', 'bonding': 'off', 'translate': 'off'}