Package diffpy :: Package Structure

Package Structure

classes related to structure of materials
Classes:
    Atom
    Lattice
    Structure
    PDFFitStructure
Exceptions:
    StructureFormatError
    LatticeError
    SymmetryError

Version: 1.0-r3067-20090410

Submodules

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diffpy.Structure.Parsers: Conversion plugins for various structure formats The recognized structure formats are defined by subclassing StructureParser, by convention these classes are named P_<format>.
- diffpy.Structure.Parsers.P_auto: Parser for automatic file format detection This Parser does not provide the the toLines() method.
- diffpy.Structure.Parsers.P_bratoms: Parser for Bruce Ravel's Atoms structure format
- diffpy.Structure.Parsers.P_cif: Parser for basic CIF file format...
- diffpy.Structure.Parsers.P_discus: Parser for DISCUS structure format
- diffpy.Structure.Parsers.P_pdb: Basic parser for PDB structure format.
- diffpy.Structure.Parsers.P_pdffit: Parser for PDFfit structure format
- diffpy.Structure.Parsers.P_rawxyz: Parser for raw XYZ file format.
- diffpy.Structure.Parsers.P_xcfg: Parser for extended CFG format used by atomeye
- diffpy.Structure.Parsers.P_xyz: Parser for XYZ file format, where...
- diffpy.Structure.Parsers.parser_index_mod: Index of recognized structure formats, their IO capabilities and associated modules where they are defined.
- diffpy.Structure.Parsers.structureparser: Definition of StructureParser, a base class for specific parsers.
diffpy.Structure.SpaceGroups: Symmetry operations as functions on vectors or arrays.
diffpy.Structure.StructureErrors: Exceptions used in Structure package.
diffpy.Structure.SymmetryUtilities: Symmetry utility functions such as expansion of asymmetric unit, and generation of positional constraints.
diffpy.Structure.atom: class Atom for storing properties of a single atom
diffpy.Structure.bratomsstructure: definition of BRAtomsStructure class derived from Structure
diffpy.Structure.expansion: Methods and classes for manipulating Structure instances.
- diffpy.Structure.expansion.makeCuboctahedron: Make a spheroid nanoparticle from a template structure.
- diffpy.Structure.expansion.makeEllipsoid: Make a spheroid nanoparticle from a template structure.
- diffpy.Structure.expansion.shapeUtils: Utilities for making shapes.
- diffpy.Structure.expansion.supercell_mod: This module contains functions for simple structure manipulation.
diffpy.Structure.lattice: class Lattice stores properites and provides simple operations in lattice coordinate system.
diffpy.Structure.pdffitstructure: definition of PDFFitStructure class derived from Structure
diffpy.Structure.sgtbxspacegroups: Extra space group representations generated using sgtbx module from cctbx.
diffpy.Structure.structure: This module defines class Structure.
diffpy.Structure.utils: Small shared functions.
diffpy.Structure.version: Definition of __version__ and __date__ for diffpy.Structure.

Variables

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__id__ = '$Id: __init__.py 2825 2009-03-09 04:33:12Z juhas $'