catmap.mappers package¶
Submodules¶
catmap.mappers.mapper_base module¶
Class for `mapping’ equilibrium coverages and rates through descriptor space. This class acts as a base class to be inherited by other mapper classes, but is not functional on its own.
- get_rxn_parameter_map(descriptor_ranges,resolution): Uses a
- scaler object to determine the reaction parameters as a function of descriptor space. May be useful for debugging or providing intuition about rate determining steps. Should return a list of the form
[[descriptor_1,descriptor_2,…],[rxn_parameter1, rxn_parameter2, …]]
- save_map(map,map_file): creates a pickle of the “map” list and dumps it
- to the map_file
- load_map(map_file): loads a “map” list by loading a pickle from
- the map_file
A functional derived mapper class must also contain the methods:
- get_coverage_map(descriptor_ranges,resolution): a function which
- returns a list of the form [[descriptor_1,descriptor_2,…], [cvg_ads1,cvg_ads2,…]]
- get_rates_map(descriptor_ranges,resolution): a function which returns
- a list of the form [[descriptor_1,descriptor_2,…], [rate_rxn1,rate_rxn2,…]]
-
class
catmap.mappers.mapper_base.
MapperBase
(reaction_model=None)[source]¶ Bases:
catmap.ReactionModelWrapper
-
__getattr__
(attr)¶ Return the value of the reaction model instance if its there. Otherwise return the instances own value (or none if the instance does not have the attribute defined and the attribute is not private)
-
__module__
= 'catmap.mappers.mapper_base'¶
-
__setattr__
(attr, val)¶ Set attribute for the instance as well as the reaction_model instance
-
catmap.mappers.min_resid_mapper module¶
-
class
catmap.mappers.min_resid_mapper.
MinResidMapper
(reaction_model=None)[source]¶ Bases:
catmap.mappers.mapper_base.MapperBase
Mapper which uses initial guesses with minimum residual.
-
__getattr__
(attr)¶ Return the value of the reaction model instance if its there. Otherwise return the instances own value (or none if the instance does not have the attribute defined and the attribute is not private)
-
__module__
= 'catmap.mappers.min_resid_mapper'¶
-
__setattr__
(attr, val)¶ Set attribute for the instance as well as the reaction_model instance
-
bisect_descriptor_line
(new_descriptors, old_descriptors, initial_guess_coverages)[source]¶ Find coverages at point new_descriptors given that coverages are initial_guess_coverages at old_descriptors by incrementally halving the distance between points upon failure to converge.
param new_descriptors: list of descriptors that fails type new_descriptors: [float] param old_descriptors: list of descriptors that is known to work type old_descriptors: [float] param inititial_guess_coverages: List of best of guess for coverages type initial_guess_coverages: [float]
-
get_coverage_map
(descriptor_ranges=None, resolution=None, initial_guess_adsorbate_names=None)[source]¶ Creates coverage map by computing residuals from nearby points and trying points with lowest residuals first
-
get_initial_coverage
(descriptors, *args, **kwargs)[source]¶ Return initial guess for coverages based on Boltzmann weights. The return format is [descriptors, [coverages]] where the list of coverages represents the initial guess for different choices for gas phase-reservoirs that are in equilibrium with the surface coverages.
Parameters: - descriptors (A list of descriptor values, like [5, 5]) – [float]
- *args –
see catmap.solver.get_initial_coverages
- **kwargs –
see catmap.solver.get_initial_coverages
-
get_output_map
(descriptor_ranges, resolution, *args, **kwargs)¶
-
get_point_coverage
(descriptors, *args, **kwargs)[source]¶ Shortcut to get final coverages at a point.
Parameters: - descriptors ([float]) – List of chemical descriptors, like [-.5, -.5]
- *args –
see catmap.solvers.get_coverage
- **kwargs –
see catmap.solver.get_coverage
-
get_point_output
(descriptors, *args, **kwargs)¶
-
process_resolution
(descriptor_ranges=None, resolution=None)¶
-