ai2_kit.algorithm package

Submodules

• ai2_kit.algorithm.aos_analysis module
  • count_shared_polyhedra()
  • ecn_analysis()
• ai2_kit.algorithm.proton_transfer module
  • AlgorithmParameter
    • AlgorithmParameter.g_threshold
    • AlgorithmParameter.max_depth
    • AlgorithmParameter.r_a
    • AlgorithmParameter.r_h
    • AlgorithmParameter.rho_0
    • AlgorithmParameter.rho_max
  • AnalysisResult
    • AnalysisResult.indicator_position
    • AnalysisResult.transfers
  • System
    • System.analysis()
    • System.calculate_g()
    • System.calculate_position()
    • System.frame_analysis()
  • SystemInfo
    • SystemInfo.acceptor_elements
    • SystemInfo.cell
    • SystemInfo.initial_donor
    • SystemInfo.u
  • analysis_transfer_paths()
  • calculate_distances()
  • detect_type_change()
  • proton_transfer_detection()
  • show_distance_change()
  • visualize_transfer()
• ai2_kit.algorithm.reweighting module
  • ReweightingTool
    • ReweightingTool.load_colvar()
    • ReweightingTool.load_energy()
    • ReweightingTool.reweighting()
  • compute_fes()
  • compute_kde_weight()
  • load_dp_energy()

Module contents