molecular_simulations.analysis package

Submodules

• molecular_simulations.analysis.autocluster module
  • GenericDataloader
    • GenericDataloader.files
    • GenericDataloader.data_array
    • GenericDataloader.shapes
    • GenericDataloader.__init__()
    • GenericDataloader.load_data()
    • GenericDataloader.data
    • GenericDataloader.shape
  • PeriodicDataloader
    • PeriodicDataloader.__init__()
    • PeriodicDataloader.load_data()
    • PeriodicDataloader.remove_periodicity()
  • AutoKMeans
    • AutoKMeans.data
    • AutoKMeans.shape
    • AutoKMeans.reduced
    • AutoKMeans.centers
    • AutoKMeans.labels
    • AutoKMeans.cluster_centers
    • AutoKMeans.__init__()
    • AutoKMeans.run()
    • AutoKMeans.reduce_dimensionality()
    • AutoKMeans.sweep_n_clusters()
    • AutoKMeans.map_centers_to_frames()
    • AutoKMeans.save_centers()
    • AutoKMeans.save_labels()
  • Decomposition
    • Decomposition.decomposer
    • Decomposition.__init__()
    • Decomposition.fit()
    • Decomposition.transform()
    • Decomposition.fit_transform()
• molecular_simulations.analysis.constant_pH_analysis module
• molecular_simulations.analysis.cov_ppi module
• molecular_simulations.analysis.fingerprinter module
• molecular_simulations.analysis.interaction_energy module
• molecular_simulations.analysis.ipSAE module
• molecular_simulations.analysis.sasa module
• molecular_simulations.analysis.utils module