jade.rosetta_jade.monte_carlo_analysis package¶

Submodules¶

jade.rosetta_jade.monte_carlo_analysis.AnalyzeMCAcceptance module¶

class jade.rosetta_jade.monte_carlo_analysis.AnalyzeMCAcceptance.AnalyzeMCAcceptance(analysis_infos, root_dataset_dir='datasets/pdblists', data_outdir='data', plot_outdir='plots/mc_benchmarks')[source]¶

Calculates Monte Carlo acceptance and plots data by reading PDB files.

analyze()[source]¶

plot_cum_acceptance()[source]¶

plot_cycle_by_e()[source]¶

jade.rosetta_jade.monte_carlo_analysis.CycleData module¶

class jade.rosetta_jade.monte_carlo_analysis.CycleData.CycleData(pdb_path, pdb_id)[source]¶

Simple class to hold data. Should be replaced.

get_acceptance(n)[source]¶

get_cum_acceptance(n)[source]¶

get_cycle(n)[source]¶

get_delta_e(n)[source]¶

get_final_e(n)[source]¶

get_mc_e(n)[source]¶

get_native_e()[source]¶

get_protocol_final_e()[source]¶

set_cum_acceptance(n, cum_accepts)[source]¶

set_delta_e(n, delta_e)[source]¶

set_final_energy(n, e)[source]¶

set_mc_data(n, e, acceptance)[source]¶

set_protocol_final_e(e)[source]¶

set_protocol_native_e(e)[source]¶

set_protocol_start_e(e)[source]¶

jade.rosetta_jade.monte_carlo_analysis.MCData module¶

class jade.rosetta_jade.monte_carlo_analysis.MCData.MCData(dataset_dir, analysis_info)[source]¶

get(pdb_id)[source]¶

get_pdb_id_of_path(file_path)[source]¶