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@@ -348,7 +348,7 @@
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        all_num_confs = [enes_mol_i[k].shape[0] for k in range(num_files)]
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        min_num_confs = min(all_num_confs)
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        max_num_confs = max(all_num_confs)
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        print(all_num_confs)
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        print(f"{molname} number of conformers: {all_num_confs}")
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        if min_num_confs <= 1:
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            print(f"skipping molecule {i} since only 0 or 1 conformer")
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#            spread_by_mol.append(np.nan)
@@ -366,19 +366,24 @@
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        # estimate density of conformer energies of mol_i for each file/method
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        kdes_mol_i = [kde(normalize(enes_mol_i[j])) for j in range(num_files)]
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        # define x-values for which to get value at kde's
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        x = np.linspace(0, 1, 1000)
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        x = np.linspace(-2, 3, 1000)
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        # compute area under the curve as sanity check
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        areas = [kdes_mol_i[j].integrate_box_1d(0, 1) for j in range(num_files)]
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        print(areas)
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        areas = [kdes_mol_i[j].integrate_box_1d(-2, 3) for j in range(num_files)]
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        print(f"{molname} area under kdes: {areas}")
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        # plot normalized densities of conformer energies for diff methods
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        plt.figure()
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        plt.subplot(2, 1, 1)
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        for j in range(num_files):
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            plt.plot(x, kdes_mol_i[j](x), label=f'file {j}')
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        plt.title(f'{molname} kernel density estimates')
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        plt.legend(loc=3)
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        plt.legend(loc=2)
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        plt.subplot(2, 1, 2)
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        x2 = np.linspace(0, 1, 1000)
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        for j in range(num_files):
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            plt.plot(x2, kdes_mol_i[j](x2), label=f'file {j}')
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        plt.show()
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#        # compute all-by-all relative entropy calculation
Files Coverage
quanformer 51.61%
Project Totals (24 files) 51.61%
322.1
TRAVIS_OS_NAME=osx
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# Codecov configuration to make it a bit less noisy
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coverage:
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  status:
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    patch: false
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    project:
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      default:
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        threshold: 50%
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comment:
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  layout: "header"
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  require_changes: false
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  branches: null
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  behavior: default
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  flags: null
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  paths: null
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ignore:
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  - "quanformer/match_plot.py"
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  - "quanformer/quan2modsem.py"
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  - "quanformer/match_minima.py"
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  - "quanformer/opt_vs_spe.py"
Sunburst
The inner-most circle is the entire project, moving away from the center are folders then, finally, a single file. The size and color of each slice is representing the number of statements and the coverage, respectively.
Icicle
The top section represents the entire project. Proceeding with folders and finally individual files. The size and color of each slice is representing the number of statements and the coverage, respectively.
Grid
Each block represents a single file in the project. The size and color of each block is represented by the number of statements and the coverage, respectively.
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