proteindf_tools.pdfcommon module¶

proteindf_tools.pdfcommon.get_default_pdfparam(verbose=False)[source]¶: Return the default pdfparam.

proteindf_tools.pdfcommon.load_pdfparam(pdfparam_path='pdfparam.mpac')[source]¶

proteindf_tools.pdfcommon.mpac2py(path)[source]¶: load message pack binary file to python dictionary data

proteindf_tools.pdfcommon.pdf_home()[source]¶: return PDF_HOME environment parameter value

proteindf_tools.pdfcommon.run_pdf(subcmd)[source]¶: run ProteinDF command

proteindf_tools.pdfcommon.save_pdfparam(pdfparam_data, pdfparam_path)[source]¶

proteindf_tools.pdfcommon.set_basisset(pdfparam, basisset_name_ao='DZVP2', basisset_name_rij='DZVP2', basisset_name_rixc='DZVP2', basisset_name_gridfree='cc-pVDZ-SP')[source]¶: Set the basisset on pdfparam.