proteindf_tools.pdfarchive_sqlite3 module¶

class proteindf_tools.pdfarchive_sqlite3.PdfArchive_Sqlite3(db_path='pdfentry.db', pdfparam=None)[source]¶

Bases: object

Class that stores ProteinDF results in a DB.

compare_energy(rhs, threshold=0.0001)[source]¶

compare_grad(rhs)[source]¶

compare_info(rhs)[source]¶

compare_pop(rhs)[source]¶

get_HOMO_level(runtype)[source]¶: Return the HOMO level. Note that it is 0-indexed.

get_basisset(name)[source]¶: Return the basis function information (Basis object) for the given name.

get_basisset_name(atom_label)[source]¶: Return the name corresponding to the atom name (atom_label).

get_energylevel(runtype, iteration)[source]¶: Retrieve the energy level.

get_gradient(atom_id)[source]¶

get_gradient_rms()[source]¶: Return the RMS of the gradient.

get_molecule()[source]¶: Return the AtomGroup.

get_occupations(runtype)[source]¶: Retrieve the occupied orbital information.

get_population(pop_type, iteration)[source]¶

get_total_energy(iteration)[source]¶

property iterations¶

property method¶

property num_of_AOs¶

property num_of_MOs¶

property num_of_atoms¶

property pdf_id¶

property scf_converged¶

set_energylevel(runtype, iteration, energy_levels)[source]¶: Set the energy level.

set_lcao(runtype, iteration, lcao)[source]¶: Set the LCAO.

set_occupations(runtype, occ_level)[source]¶: Set the occupied orbital information.

set_population(pop_type, iteration, pop_mat)[source]¶