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ProteinDF_pytools 2024.3.0
ProteinDF_pytools 2024.3.0

Contents

  • Installation
  • Command-line tools
  • proteindf_tools
    • proteindf_tools package
      • proteindf_tools.basis2 module
      • proteindf_tools.basisset module
      • proteindf_tools.basisset_parser module
      • proteindf_tools.constants module
      • proteindf_tools.functions module
      • proteindf_tools.gauparam module
      • proteindf_tools.matrix module
      • proteindf_tools.orbinfo module
      • proteindf_tools.pdfarchive_object module
      • proteindf_tools.pdfarchive_sqlite3 module
      • proteindf_tools.pdfcommon module
      • proteindf_tools.pdfgraph module
      • proteindf_tools.pdfmath module
      • proteindf_tools.pdfparam module
      • proteindf_tools.pdfparam_hdf5 module
      • proteindf_tools.pdfparam_object module
      • proteindf_tools.pdfsim module
      • proteindf_tools.poputils module
      • proteindf_tools.process module
      • proteindf_tools.qmsim module
      • proteindf_tools.report module
      • proteindf_tools.vector module
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proteindf_tools.orbinfo module¶

class proteindf_tools.orbinfo.OrbInfo(obj=None)[source]¶

Bases: object

Manage orbital information.

get_atom(orb_index)[source]¶
get_atom_id(orb_index)[source]¶
get_basis_type(orb_index)[source]¶
get_num_of_orbitals()[source]¶
get_shell_type(orb_index)[source]¶
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proteindf_tools.matrix module
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  • proteindf_tools.orbinfo module
    • OrbInfo
      • OrbInfo.get_atom()
      • OrbInfo.get_atom_id()
      • OrbInfo.get_basis_type()
      • OrbInfo.get_num_of_orbitals()
      • OrbInfo.get_shell_type()