schrodinger.application.canvas.r_group_dee module

R-Group Analysis Dead End elimination

class schrodinger.application.canvas.r_group_dee.DEE_Backtracking(energy_matrix)

accept(solution)

backtrack(solution)

first(solution)

getBestMatch()

minimize()

next(solution)

output(solution)

reject(solution)

class schrodinger.application.canvas.r_group_dee.DEE_EnergyMatrix(choices, uij)

applyEnergyFilter(solution, current_energy)

applyGoldsteinSingles(k, a, b)

calculateEnergy(solution)

calculateEnergyDifference(solution_old, e_old, istruct, solution_new)

checkSolution(solution)

convertSolution(solution)

eliminatePairs()

eliminateSingles()

initialSolution()

numChoices()

numPos()

class schrodinger.application.canvas.r_group_dee.SimulatedAnnealing(energy_matrix, sa_seed=None, t_factor=None, tmax_mult=None)

boltzmann_probability(e_old, e_new, t)

getBestMatch()

static getChoiceSpectrum(choices)

getNewSolution(solution_old)

is_another_best_config(solution)

neighbor(solution)

new_best(energy, solution)

new_temperature(old_t)

report_t(t, start_E, end_E, tsteps, totalCnt, acceptCnt)

run()

schrodinger.application.canvas.r_group_dee.main()