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.