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:
ExceptionRaised 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.