proteindf_tools.pdfsim module

class proteindf_tools.pdfsim.PdfSim(*args, **kwargs)

Bases: object

numerical_grad(pdfparam, workdir='.', accuracy=0.001, delta=0.001)

opt(pdfparam, workdir='.', max_cycle=100)

pop(iteration=-1, *args, **kwargs)

calc population

setup(pdfparam=None, workdir='.')

setup to run ProteinDF

sp(pdfparam, *args, **kwargs)

calc single-point

Keyword arguments: pdfparam — PdfParam object represented the calculation condition. workdir — working directory. db_path — ProteinDF ArchiveDB path (default: pdfresults.db) dry_run — if True, the calculation is NOT carried out. Default is False.

Returns: tuple of the number of iterations and the total energy.

total_energy(pdfparam, workdir='.')