proteindf_tools.pdfparam_hdf5 module

class proteindf_tools.pdfparam_hdf5.PdfParam_H5(rhs=None)

ベースクラス: PdfParamObject

ProteinDF parameter object

>>> # usage
>>> pdfparam = PdfParam_H5()
>>> pdfparam.filepath = "test.h5"

>>> pdfparam = PdfParam_H5("test.h5")

property filepath

get_HOMO_level(run_type)

HOMOのレベルを返す 0から始まることに注意。

get_TEs(h5grp=None)

get_c_matrix(run_type, iteration, h5grp=None)

get_density_matrix(run_type, iteration, h5grp=None)

get_energy_level(run_type, iteration)

get_f_matrix(run_type, iteration, h5grp=None)

get_h2_matrix(h5grp=None)

get_h_matrix(h5grp=None)

get_occ_vector(run_type)

get_pop_mulliken_atom(run_type, iteration)

get_s_matrix(h5grp=None)

load_model()

open(filepath)

save_TEs(TEs, h5grp=None)

save_basic(run_type, h5_path)

save_c_matrix(run_type, iteration, C, h5grp=None)

save_debug(run_type, h5_path)

save_density_matrix(run_type, iteration, P, h5grp=None)

save_energy_level(run_type, iteration, energy_level)

save_f_matrix(run_type, iteration, F, h5grp=None)

save_full(run_type, h5_path)

save_h2_matrix(h2, h5grp=None)

save_h_matrix(h, h5grp=None)

save_model()

save_occ(run_type, occ)

save_s_matrix(S, h5grp=None)

save_standard(run_type, h5_path)