schrodinger.application.matsci.msprops module

Constants for CT-level properties.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.msprops.kcal_prop_to_ev_prop(prop)

Convert a property name that is in kcal/mol to one that is in eV

Parameters

prop (str) – The property name

Return type

str

Returns

The property name with kcal/mol replaced by eV

schrodinger.application.matsci.msprops.get_other_reactive_indexes(struct)

Get the “other” substrate reactive indexes from a structure

Parameters

struct (structure.Structure) – The structure containing the atoms

Return type

list of int

Returns

A list of atom indexes for substrate atoms that are bonded to the adsorbate atom but are not part of the primary substrate-adsorbate bond. The list will be empty if no such atoms exist

schrodinger.application.matsci.msprops.FFIO_ATOM_VEL(x)
schrodinger.application.matsci.msprops.get_tg_props(temp)

Get the Tg property names for the given temperature

Parameters

temp (float) – The temperature for these property names

Return type

(str, str)

Param

The density and standard deviation property names at the given temp

exception schrodinger.application.matsci.msprops.PropertyNameError

Bases: Exception

Raised for invalid property names

schrodinger.application.matsci.msprops.get_user_name(prop)

Returns the user-facing name of an m2io property

Parameters

prop (str) – An m2io property name such as r_m_property_name

Return type

str

Returns

User-facing property name

Raises

PropertyNameError – Exception for invalid m2io property names

schrodinger.application.matsci.msprops.is_valid_property_name(prop)

Return whether prop is a valid Maestro property name

Parameters

prop (str) – The property name to check

Return type

bool

Returns

Whether the property name is valid

schrodinger.application.matsci.msprops.get_sorption_free_energy_props(is_desorption)

Get sorption related properties.

Parameters

is_desorption (bool) – True if desorption related properties should be returned. False for adsorption related properties.

Return type

tuple

Returns

Return sorption related properties as elements in tuple. Order of returned properties should not be changed.