"""Create similarity plots for the dataset."""
import matplotlib.pyplot as plt

from .task import Task
from aimsim.utils.plotting_scripts import (
    plot_density,
    plot_heatmap,
    plot_scatter,
    plot_scatter_interactive,
)


class VisualizeDataset(Task):
    def __init__(self, configs=None, **kwargs):
        """
        Constructor for the VisualizeDataset class.

        Args:
            configs(dict): Dictionary of configurations. Default is None.
            **kwargs: Keyword arguments to modify configs fields.
        Notes:
            The configuration structure with default values are:
            heatmap_plot_settings: {}  # pass through keywords for
                                       # aimsim.utils.plotting_scripts.\
                                       #  plot_heatmap
            similarity_plot_settings: {}   # pass through keywords for
                                           # aimsim.utils.plotting_scripts. \
                                           #plot_density
            embedding_plot_settings:
                    {'plot_color': 'red'
                     'plot_title': '2-D projected space',
                     'xlabel': 'Dimension 1',
                     'ylabel': 'Dimension 2',
                     'embedding': {'method': "mds",
                                    'params': {'random_state': 42}}}

        """
        if configs is None:
            configs = dict()  # all configs are optional
        configs.update(kwargs)
        super().__init__(configs)
        self.plot_settings = {}
        self._extract_configs()

    def _extract_configs(self):
        self.plot_settings = dict()
        self.plot_settings["heatmap_plot"] = self.configs.get(
            "heatmap_plot_settings", {}
        )
        self.plot_settings["pairwise_plot"] = self.configs.get(
            "similarity_plot_settings", {}
        )
        self.plot_settings["embedding_plot"] = {
            "plot_color": 'red',
            "plot_title": '2-D projected space',
            "xlabel": "Dimension 1",
            "ylabel": "Dimension 2",
            "embedding": {"method": "mds",
                          "params": {"random_state": 42, }
                          },
        }
        self.plot_settings["embedding_plot"].update(self.configs.get(
            "embedding_plot_settings",
            {}))

    def __call__(self, molecule_set):
        """Visualize essential properties of the dataset.

        Args:
            molecule_set(AIMSim.chemical_datastructures MoleculeSet):
                Molecular database.

        Plots Generated
        ---------------
        1. Heatmap of Molecular Similarity.
        2. PDF of the similarity distribution of the molecules in the database.

        """
        similarity_matrix = molecule_set.get_similarity_matrix()
        if molecule_set.is_verbose:
            print("Plotting similarity heatmap")
        plot_heatmap(similarity_matrix, **self.plot_settings["heatmap_plot"])
        if molecule_set.is_verbose:
            print("Generating pairwise similarities")
        pairwise_similarity_vector = molecule_set.get_pairwise_similarities()
        if molecule_set.is_verbose:
            print("Plotting density of pairwise similarities")
        plot_density(
            pairwise_similarity_vector,
            **self.plot_settings["pairwise_plot"],
        )
        plt.show()

        method_ = self.plot_settings["embedding_plot"]["embedding"]["method"]
        reduced_features = molecule_set.get_transformed_descriptors(
            method_=method_,
            n_components=2,
            **self.plot_settings["embedding_plot"]["embedding"].get("params", {}))
        dimension_1 = reduced_features[:, 0]
        dimension_2 = reduced_features[:, 1]

        plot_scatter_interactive(
            dimension_1,
            dimension_2,
            hover_names=molecule_set.get_mol_names(),
            xlabel=self.plot_settings["embedding_plot"]["xlabel"],
            ylabel=self.plot_settings["embedding_plot"]["ylabel"],
            title=self.plot_settings["embedding_plot"]["plot_title"],
            plot_color=self.plot_settings["embedding_plot"]["plot_color"],
            offset=0,
        )

    def __str__(self):
        return "Task: Visualize a dataset"

"""Create similarity plots for the dataset."""
import matplotlib.pyplot as plt

from .task import Task
from aimsim.utils.plotting_scripts import (
    plot_density,
    plot_heatmap,
    plot_scatter,
    plot_scatter_interactive,
)


class VisualizeDataset(Task):
    def __init__(self, configs=None, **kwargs):
        """
        Constructor for the VisualizeDataset class.

        Args:
            configs(dict): Dictionary of configurations. Default is None.
            **kwargs: Keyword arguments to modify configs fields.
        Notes:
            The configuration structure with default values are:
            heatmap_plot_settings: {}  # pass through keywords for
                                       # aimsim.utils.plotting_scripts.\
                                       #  plot_heatmap
            similarity_plot_settings: {}   # pass through keywords for
                                           # aimsim.utils.plotting_scripts. \
                                           #plot_density
            embedding_plot_settings:
                    {'plot_color': 'red'
                     'plot_title': '2-D projected space',
                     'xlabel': 'Dimension 1',
                     'ylabel': 'Dimension 2',
                     'embedding': {'method': "mds",
                                    'params': {'random_state': 42}}}

        """
        if configs is None:
            configs = dict()  # all configs are optional
        configs.update(kwargs)
        super().__init__(configs)
        self.plot_settings = {}
        self._extract_configs()

    def _extract_configs(self):
        self.plot_settings = dict()
        self.plot_settings["heatmap_plot"] = self.configs.get(
            "heatmap_plot_settings", {}
        )
        self.plot_settings["pairwise_plot"] = self.configs.get(
            "similarity_plot_settings", {}
        )
        self.plot_settings["embedding_plot"] = {
            "plot_color": 'red',
            "plot_title": '2-D projected space',
            "xlabel": "Dimension 1",
            "ylabel": "Dimension 2",
            "embedding": {"method": "mds",
                          "params": {"random_state": 42, }
                          },
        }
        self.plot_settings["embedding_plot"].update(self.configs.get(
            "embedding_plot_settings",
            {}))

    def __call__(self, molecule_set):
        """Visualize essential properties of the dataset.

        Args:
            molecule_set(AIMSim.chemical_datastructures MoleculeSet):
                Molecular database.

        Plots Generated
        ---------------
        1. Heatmap of Molecular Similarity.
        2. PDF of the similarity distribution of the molecules in the database.

        """
        similarity_matrix = molecule_set.get_similarity_matrix()
        if molecule_set.is_verbose:
            print("Plotting similarity heatmap")
        plot_heatmap(similarity_matrix, **self.plot_settings["heatmap_plot"])
        if molecule_set.is_verbose:
            print("Generating pairwise similarities")
        pairwise_similarity_vector = molecule_set.get_pairwise_similarities()
        if molecule_set.is_verbose:
            print("Plotting density of pairwise similarities")
        plot_density(
            pairwise_similarity_vector,
            **self.plot_settings["pairwise_plot"],
        )
        plt.show()

        method_ = self.plot_settings["embedding_plot"]["embedding"]["method"]
        reduced_features = molecule_set.get_transformed_descriptors(
            method_=method_,
            n_components=2,
            **self.plot_settings["embedding_plot"]["embedding"].get("params", {}))
        dimension_1 = reduced_features[:, 0]
        dimension_2 = reduced_features[:, 1]

        plot_scatter_interactive(
            dimension_1,
            dimension_2,
            hover_names=molecule_set.get_mol_names(),
            xlabel=self.plot_settings["embedding_plot"]["xlabel"],
            ylabel=self.plot_settings["embedding_plot"]["ylabel"],
            title=self.plot_settings["embedding_plot"]["plot_title"],
            plot_color=self.plot_settings["embedding_plot"]["plot_color"],
            offset=0,
        )

    def __str__(self):
        return "Task: Visualize a dataset"

Create similarity plots for the dataset. Constructor for the VisualizeDataset class.          Args:             configs(dict): Dictionary of configurations. Default is None.             **kwargs: Keyword arguments to modify configs fields.         Notes:             The configuration structure with default values are:             heatmap_plot_settings: {}  # pass through keywords for                                        # aimsim.utils.plotting_scripts.\                                        #  plot_heatmap             similarity_plot_settings: {}   # pass through keywords for                                            # aimsim.utils.plotting_scripts. \                                            #plot_density             embedding_plot_settings:                     {'plot_color': 'red'                      'plot_title': '2-D projected space',                      'xlabel': 'Dimension 1',                      'ylabel': 'Dimension 2',                      'embedding': {'method': "mds",                                     'params': {'random_state': 42}}} # all configs are optional Visualize essential properties of the dataset.          Args:             molecule_set(AIMSim.chemical_datastructures MoleculeSet):                 Molecular database.          Plots Generated         ---------------         1. Heatmap of Molecular Similarity.         2. PDF of the similarity distribution of the molecules in the database.