<no title>

class MacroModelEnergy(macromodel_path, output_dir=None, force_field=16, use_cache=False)¶

Bases: stk.calculators.base_calculators._MoleculeCalculator, stk.calculators.energy.energy_calculators.EnergyCalculator

Calculates the energy using MacroModel.

Methods

`add_to_cache`(self, mol[, value])	Add a molecule to the cache.
`get_cached_value`(self, mol)	Return the value stored in the cache for mol.
`get_energy`(self, mol)	Calculate the energy of mol.
`is_caching`(self)	`True` if the calculator has caching turned on.
`is_in_cache`(self, mol)	Return `True` if mol is cached.
`set_cache_use`(self, use_cache)	Set cache use on or off.

__init__(self, macromodel_path, output_dir=None, force_field=16, use_cache=False)¶

Initialize a MacroModelEnergy instance.

Parameters

macromodel_path (str) – The full path of the Schrodinger suite within the user’s machine. For example, on a Linux machine this may be something like '/opt/schrodinger2017-2'.
output_dir (str, optional) – The name of the directory into which files generated during the optimization are written, if None then uuid.uuid4() is used.
force_field (int, optional) – The number of the force field to be used.
use_cache (bool, optional) – If True get_energy() will not run twice on the same molecule, but will instead return the previously calculated value.

add_to_cache(self, mol, value=None)¶

Add a molecule to the cache.

Parameters

mol (Molecule) – The molecule to be added to the cache.
value (class:object, optional) – The cached value associated with the molecule.

Returns

The calculator.

Return type

MoleculeCalculator

get_cached_value(self, mol)¶

Return the value stored in the cache for mol.

Parameters: mol (Molecule) – The molecule whose cached value is to be returned.
Returns: The cached value.
Return type: object

get_energy(self, mol)¶

Calculate the energy of mol.

Parameters: mol (Molecule) – The Molecule whose energy is to be calculated.
Returns: The energy.
Return type: float
Raises: EnergyError – This exception is raised if no energy value is found in the MacroModel calculation’s .log file. Likely due to a forcefield error.

is_caching(self)¶

True if the calculator has caching turned on.

is_in_cache(self, mol)¶

Return True if mol is cached.

set_cache_use(self, use_cache)¶

Set cache use on or off.