Index

_

__call__() (diffpy.structure.spacegroupmod.SymOp method)

__eq__() (diffpy.structure.spacegroupmod.SymOp method)

A

a (diffpy.structure.lattice.Lattice property), [1] abcABG() (diffpy.structure.lattice.Lattice method), [1] addNewAtom() (diffpy.structure.structure.Structure method) alpha (diffpy.structure.lattice.Lattice property), [1] alphar (diffpy.structure.lattice.Lattice property), [1] angle() (diffpy.structure.lattice.Lattice method), [1] (diffpy.structure.structure.Structure method) anisotropy (diffpy.structure.atom.Atom property), [1] (diffpy.structure.parsers.p_cif.P_cif attribute), [1] (diffpy.structure.structure.Structure property)

append() (diffpy.structure.structure.Structure method) ar (diffpy.structure.lattice.Lattice property), [1] assignUniqueLabels() (diffpy.structure.structure.Structure method) asymmetric_unit (diffpy.structure.parsers.p_cif.P_cif attribute), [1] Atom (class in diffpy.structure.atom), [1] atomBareSymbol() (in module diffpy.structure.utils) AtomicMass (in module diffpy.structure.parsers.p_xcfg), [1] atomLines() (diffpy.structure.parsers.p_pdb.P_pdb method), [1]

B

b (diffpy.structure.lattice.Lattice property), [1] B11 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) B12 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) B13 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) B22 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) B23 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property)

B33 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) base (diffpy.structure.lattice.Lattice attribute), [1] baserot (diffpy.structure.lattice.Lattice attribute), [1] beta (diffpy.structure.lattice.Lattice property), [1] betar (diffpy.structure.lattice.Lattice property), [1] Bisoequiv (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) br (diffpy.structure.lattice.Lattice property), [1] BtoU (diffpy.structure.parsers.p_cif.P_cif attribute), [1]

C

c (diffpy.structure.lattice.Lattice property), [1] ca (diffpy.structure.lattice.Lattice property), [1] car (diffpy.structure.lattice.Lattice property), [1] cartesian (in module diffpy.structure.lattice), [1] cartesian() (diffpy.structure.lattice.Lattice method), [1] cb (diffpy.structure.lattice.Lattice property), [1] cbr (diffpy.structure.lattice.Lattice property), [1] cell_read (diffpy.structure.parsers.p_discus.P_discus attribute), [1] cg (diffpy.structure.lattice.Lattice property), [1] cgr (diffpy.structure.lattice.Lattice property), [1] check_group_name() (diffpy.structure.spacegroupmod.SpaceGroup method), [1] cif_sgname (diffpy.structure.parsers.p_cif.P_cif attribute), [1] ciffile (diffpy.structure.parsers.p_cif.P_cif attribute), [1] citation

cleanUp() (in module diffpy.structure.apps.anyeye), [1] cluster_boundary (diffpy.structure.parsers.p_xcfg.P_xcfg attribute), [1] composition (diffpy.structure.structure.Structure property) convertStructureFile() (in module diffpy.structure.apps.anyeye), [1] copy() (diffpy.structure.structure.Structure method) coremap (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) corepos (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) coreUijs (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) cosd() (in module diffpy.structure.lattice), [1] cr (diffpy.structure.lattice.Lattice property), [1] create_module() (diffpy.structure._legacy_importer.MapRenamedStructureModule method) cryst1Lines() (diffpy.structure.parsers.p_pdb.P_pdb method), [1] crystal_system (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1]

D

die() (in module diffpy.structure.apps.anyeye), [1] diffpy.structure module diffpy.structure._legacy_importer module diffpy.structure.apps module, [1] diffpy.structure.apps.anyeye module, [1] diffpy.structure.apps.transtru module, [1] diffpy.structure.atom module, [1] diffpy.structure.expansion module, [1] diffpy.structure.expansion.makeellipsoid module, [1] diffpy.structure.expansion.shapeutils module, [1] diffpy.structure.expansion.supercell_mod module, [1] diffpy.structure.lattice module, [1] diffpy.structure.mmlibspacegroups module diffpy.structure.parsers module, [1] diffpy.structure.parsers.p_auto module, [1] diffpy.structure.parsers.p_cif module, [1] diffpy.structure.parsers.p_discus module, [1]

diffpy.structure.parsers.p_pdb module, [1] diffpy.structure.parsers.p_pdffit module, [1] diffpy.structure.parsers.p_rawxyz module, [1] diffpy.structure.parsers.p_xcfg module, [1] diffpy.structure.parsers.p_xyz module, [1] diffpy.structure.parsers.parser_index_mod module, [1] diffpy.structure.parsers.structureparser module, [1] diffpy.structure.pdffitstructure module diffpy.structure.sgtbxspacegroups module diffpy.structure.spacegroupmod module, [1] diffpy.structure.spacegroups module diffpy.structure.structure module diffpy.structure.structureerrors module diffpy.structure.symmetryutilities module diffpy.structure.utils module dist() (diffpy.structure.lattice.Lattice method), [1] distance() (diffpy.structure.structure.Structure method) dot() (diffpy.structure.lattice.Lattice method), [1]

E

eau (diffpy.structure.parsers.p_cif.P_cif attribute), [1] element (diffpy.structure.atom.Atom attribute), [1], [2], [3] (diffpy.structure.structure.Structure property) eps (diffpy.structure.parsers.p_cif.P_cif attribute), [1] (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.GeneratorSite attribute) (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) epsilon (in module diffpy.structure.symmetryutilities) eqIndex() (diffpy.structure.symmetryutilities.GeneratorSite method)

equalPositions() (in module diffpy.structure.symmetryutilities) eqUij (diffpy.structure.symmetryutilities.GeneratorSite attribute) eqxyz (diffpy.structure.symmetryutilities.GeneratorSite attribute) exec_module() (diffpy.structure._legacy_importer.MapRenamedStructureModule method) ExpandAsymmetricUnit (class in diffpy.structure.symmetryutilities) expandedpos (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) expandedUijs (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) expandPosition() (in module diffpy.structure.symmetryutilities) extend() (diffpy.structure.structure.Structure method)

F

filename (diffpy.structure.parsers.structureparser.StructureParser attribute), [1] find_spec() (diffpy.structure._legacy_importer.FindRenamedStructureModule method) findCenter() (in module diffpy.structure.expansion.shapeutils), [1] FindRenamedStructureModule (class in diffpy.structure._legacy_importer) FindSpaceGroup() (in module diffpy.structure.spacegroups) format (diffpy.structure.parsers.p_auto.P_auto attribute), [1] (diffpy.structure.parsers.p_cif.P_cif attribute), [1] (diffpy.structure.parsers.p_discus.P_discus attribute), [1] (diffpy.structure.parsers.p_pdb.P_pdb attribute), [1] (diffpy.structure.parsers.p_pdffit.P_pdffit attribute), [1] (diffpy.structure.parsers.p_rawxyz.P_rawxyz attribute), [1] (diffpy.structure.parsers.p_xcfg.P_xcfg attribute), [1] (diffpy.structure.parsers.p_xyz.P_xyz attribute), [1] (diffpy.structure.parsers.structureparser.StructureParser attribute), [1]

fractional() (diffpy.structure.lattice.Lattice method), [1]

G

gamma (diffpy.structure.lattice.Lattice property), [1] gammar (diffpy.structure.lattice.Lattice property), [1] GeneratorSite (class in diffpy.structure.symmetryutilities) getLastAtom() (diffpy.structure.structure.Structure method) getParser() (in module diffpy.structure.parsers), [1] (in module diffpy.structure.parsers.p_auto), [1] (in module diffpy.structure.parsers.p_cif), [1] (in module diffpy.structure.parsers.p_discus), [1] (in module diffpy.structure.parsers.p_pdb), [1] (in module diffpy.structure.parsers.p_pdffit), [1] (in module diffpy.structure.parsers.p_rawxyz), [1] (in module diffpy.structure.parsers.p_xcfg), [1] (in module diffpy.structure.parsers.p_xyz), [1]

GetSpaceGroup() (in module diffpy.structure.spacegroups) getSymOp() (in module diffpy.structure.parsers.p_cif), [1]

I

idx2Usymbol (diffpy.structure.symmetryutilities.GeneratorSite attribute) ignored_lines (diffpy.structure.parsers.p_discus.P_discus attribute), [1] (diffpy.structure.parsers.p_pdffit.P_pdffit attribute), [1] inputFormats() (in module diffpy.structure.parsers), [1] insert() (diffpy.structure.structure.Structure method) invariants (diffpy.structure.symmetryutilities.GeneratorSite attribute) is_identity() (diffpy.structure.spacegroupmod.SymOp method), [1] isanisotropic() (diffpy.structure.lattice.Lattice method), [1]

isconstantFormula() (in module diffpy.structure.symmetryutilities) isfloat() (in module diffpy.structure.utils) isiterable() (in module diffpy.structure.utils) isotropicunit (diffpy.structure.lattice.Lattice attribute), [1] IsSpaceGroupIdentifier() (in module diffpy.structure.spacegroups) isSpaceGroupLatPar() (in module diffpy.structure.symmetryutilities) iter_equivalent_positions() (diffpy.structure.spacegroupmod.SpaceGroup method), [1] iter_symops() (diffpy.structure.spacegroupmod.SpaceGroup method), [1]

L

label (diffpy.structure.atom.Atom attribute), [1], [2], [3] (diffpy.structure.structure.Structure property) labelindex (diffpy.structure.parsers.p_cif.P_cif attribute), [1] Lattice (class in diffpy.structure.lattice), [1] lattice (diffpy.structure.atom.Atom attribute), [1], [2], [3] (diffpy.structure.structure.Structure attribute) (diffpy.structure.structure.Structure property)

LatticeError leading_float() (in module diffpy.structure.parsers.p_cif), [1] license line (diffpy.structure.parsers.p_discus.P_discus attribute), [1] lines (diffpy.structure.parsers.p_discus.P_discus attribute), [1] loadStructure() (in module diffpy.structure) loadStructureFile() (in module diffpy.structure.apps.anyeye), [1]

M

main() (in module diffpy.structure.apps.anyeye), [1] (in module diffpy.structure.apps.transtru), [1] makeEllipsoid() (in module diffpy.structure.expansion.makeellipsoid), [1] makeSphere() (in module diffpy.structure.expansion.makeellipsoid), [1] MapRenamedStructureModule (class in diffpy.structure._legacy_importer) metrics (diffpy.structure.lattice.Lattice attribute), [1] module diffpy.structure diffpy.structure._legacy_importer diffpy.structure.apps, [1] diffpy.structure.apps.anyeye, [1] diffpy.structure.apps.transtru, [1] diffpy.structure.atom, [1] diffpy.structure.expansion, [1] diffpy.structure.expansion.makeellipsoid, [1] diffpy.structure.expansion.shapeutils, [1] diffpy.structure.expansion.supercell_mod, [1] diffpy.structure.lattice, [1] diffpy.structure.mmlibspacegroups diffpy.structure.parsers, [1] diffpy.structure.parsers.p_auto, [1] diffpy.structure.parsers.p_cif, [1] diffpy.structure.parsers.p_discus, [1] diffpy.structure.parsers.p_pdb, [1] diffpy.structure.parsers.p_pdffit, [1] diffpy.structure.parsers.p_rawxyz, [1] diffpy.structure.parsers.p_xcfg, [1] diffpy.structure.parsers.p_xyz, [1] diffpy.structure.parsers.parser_index_mod, [1] diffpy.structure.parsers.structureparser, [1] diffpy.structure.pdffitstructure diffpy.structure.sgtbxspacegroups diffpy.structure.spacegroupmod, [1] diffpy.structure.spacegroups diffpy.structure.structure diffpy.structure.structureerrors diffpy.structure.symmetryutilities diffpy.structure.utils

msdCart() (diffpy.structure.atom.Atom method), [1] msdLat() (diffpy.structure.atom.Atom method), [1] multiplicity (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.GeneratorSite attribute)

N

ncell_read (diffpy.structure.parsers.p_discus.P_discus attribute), [1] nearestSiteIndex() (in module diffpy.structure.symmetryutilities) nl (diffpy.structure.parsers.p_discus.P_discus attribute), [1] norm() (diffpy.structure.lattice.Lattice method), [1] normbase (diffpy.structure.lattice.Lattice attribute), [1]

null_space (diffpy.structure.symmetryutilities.GeneratorSite attribute) nullSpace() (in module diffpy.structure.symmetryutilities) num_primitive_sym_equiv (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] num_sym_equiv (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] number (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1]

O

occupancy (diffpy.structure.atom.Atom attribute), [1], [2], [3] (diffpy.structure.structure.Structure property)

orderOfRecords (diffpy.structure.parsers.p_pdb.P_pdb attribute), [1] outputFormats() (in module diffpy.structure.parsers), [1]

P

P_auto (class in diffpy.structure.parsers.p_auto), [1] P_cif (class in diffpy.structure.parsers.p_cif), [1] P_discus (class in diffpy.structure.parsers.p_discus), [1] P_pdb (class in diffpy.structure.parsers.p_pdb), [1] P_pdffit (class in diffpy.structure.parsers.p_pdffit), [1] P_rawxyz (class in diffpy.structure.parsers.p_rawxyz), [1] P_xcfg (class in diffpy.structure.parsers.p_xcfg), [1] P_xyz (class in diffpy.structure.parsers.p_xyz), [1] parse() (diffpy.structure.parsers.p_auto.P_auto method), [1] (diffpy.structure.parsers.p_cif.P_cif method), [1] (diffpy.structure.parsers.structureparser.StructureParser method), [1] parseFile() (diffpy.structure.parsers.p_auto.P_auto method), [1] (diffpy.structure.parsers.p_cif.P_cif method), [1] (diffpy.structure.parsers.structureparser.StructureParser method), [1] parseFormula() (in module diffpy.structure.apps.anyeye), [1] parseLines() (diffpy.structure.parsers.p_auto.P_auto method), [1] (diffpy.structure.parsers.p_cif.P_cif method), [1] (diffpy.structure.parsers.p_discus.P_discus method), [1] (diffpy.structure.parsers.p_pdb.P_pdb method), [1] (diffpy.structure.parsers.p_pdffit.P_pdffit method), [1] (diffpy.structure.parsers.p_rawxyz.P_rawxyz method), [1] (diffpy.structure.parsers.p_xcfg.P_xcfg method), [1] (diffpy.structure.parsers.p_xyz.P_xyz method), [1] (diffpy.structure.parsers.structureparser.StructureParser method), [1]

parser_index (in module diffpy.structure.parsers.parser_index_mod), [1] pdb_name (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] pdffit (diffpy.structure.pdffitstructure.PDFFitStructure attribute) (diffpy.structure.structure.Structure attribute), [1] PDFFitStructure (class in diffpy.structure.pdffitstructure) pkw (diffpy.structure.parsers.p_auto.P_auto attribute), [1] placeInLattice() (diffpy.structure.structure.Structure method) point_group_name (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] poseqns (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) positionDifference() (in module diffpy.structure.symmetryutilities) positionFormula() (diffpy.structure.symmetryutilities.GeneratorSite method) positionFormulas() (diffpy.structure.symmetryutilities.SymmetryConstraints method) positionFormulasPruned() (diffpy.structure.symmetryutilities.SymmetryConstraints method) positions (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) pospars (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) posparSymbols() (diffpy.structure.symmetryutilities.SymmetryConstraints method) posparValues() (diffpy.structure.symmetryutilities.SymmetryConstraints method) pparameters (diffpy.structure.symmetryutilities.GeneratorSite attribute) prefix (diffpy.structure._legacy_importer.FindRenamedStructureModule attribute) pruneFormulaDictionary() (in module diffpy.structure.symmetryutilities)

R

R (diffpy.structure.spacegroupmod.SymOp attribute), [1] read() (diffpy.structure.pdffitstructure.PDFFitStructure method) (diffpy.structure.structure.Structure method) readStr() (diffpy.structure.pdffitstructure.PDFFitStructure method) (diffpy.structure.structure.Structure method) recbase (diffpy.structure.lattice.Lattice attribute), [1]

reciprocal() (diffpy.structure.lattice.Lattice method), [1] recnormbase (diffpy.structure.lattice.Lattice attribute), [1] reference release notes rnorm() (diffpy.structure.lattice.Lattice method), [1] rx_float (in module diffpy.structure.parsers.p_cif), [1]

S

sa (diffpy.structure.lattice.Lattice property), [1] sar (diffpy.structure.lattice.Lattice property), [1] sb (diffpy.structure.lattice.Lattice property), [1] sbr (diffpy.structure.lattice.Lattice property), [1] setLatBase() (diffpy.structure.lattice.Lattice method), [1] setLatPar() (diffpy.structure.lattice.Lattice method), [1] sg (diffpy.structure.lattice.Lattice property), [1] sgoffset (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.GeneratorSite attribute) (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) sgr (diffpy.structure.lattice.Lattice property), [1] sgtbxSpaceGroupList (in module diffpy.structure.sgtbxspacegroups) short_name (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] signalHandler() (in module diffpy.structure.apps.anyeye), [1] signedRatStr() (diffpy.structure.symmetryutilities.GeneratorSite method) sind() (in module diffpy.structure.lattice), [1] SpaceGroup (class in diffpy.structure.spacegroupmod), [1] spacegroup (diffpy.structure.parsers.p_cif.P_cif attribute), [1] (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.SymmetryConstraints attribute)

SpaceGroupList (in module diffpy.structure.spacegroups) stdbase (diffpy.structure.lattice.Lattice attribute), [1] stdUsymbols (in module diffpy.structure.symmetryutilities) stru (diffpy.structure.parsers.p_cif.P_cif attribute), [1] (diffpy.structure.parsers.p_discus.P_discus attribute), [1] (diffpy.structure.parsers.p_pdffit.P_pdffit attribute), [1] Structure (class in diffpy.structure.structure) StructureFormatError StructureParser (class in diffpy.structure.parsers.structureparser), [1] supercell() (in module diffpy.structure.expansion.supercell_mod), [1] SymmetryConstraints (class in diffpy.structure.symmetryutilities) SymmetryError SymOp (class in diffpy.structure.spacegroupmod), [1] symop_list (diffpy.structure.spacegroupmod.SpaceGroup attribute), [1] symops (diffpy.structure.symmetryutilities.GeneratorSite attribute) symvec (in module diffpy.structure.parsers.p_cif), [1]

T

t (diffpy.structure.spacegroupmod.SymOp attribute), [1] title (diffpy.structure.structure.Structure attribute), [1] titleLines() (diffpy.structure.parsers.p_pdb.P_pdb method), [1] toLines() (diffpy.structure.parsers.p_cif.P_cif method), [1] (diffpy.structure.parsers.p_discus.P_discus method), [1] (diffpy.structure.parsers.p_pdb.P_pdb method), [1] (diffpy.structure.parsers.p_pdffit.P_pdffit method), [1] (diffpy.structure.parsers.p_rawxyz.P_rawxyz method), [1] (diffpy.structure.parsers.p_xcfg.P_xcfg method), [1] (diffpy.structure.parsers.p_xyz.P_xyz method), [1] (diffpy.structure.parsers.structureparser.StructureParser method), [1]

tolist() (diffpy.structure.structure.Structure method) tostring() (diffpy.structure.parsers.structureparser.StructureParser method), [1]

U

U (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U11 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U12 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U13 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U22 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U23 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) U33 (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) Ucomponents (diffpy.structure.symmetryutilities.GeneratorSite attribute) Ueqns (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) UFormula() (diffpy.structure.symmetryutilities.GeneratorSite method)

UFormulas() (diffpy.structure.symmetryutilities.SymmetryConstraints method) UFormulasPruned() (diffpy.structure.symmetryutilities.SymmetryConstraints method) Uij (diffpy.structure.symmetryutilities.GeneratorSite attribute) Uijs (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) Uisoequiv (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) Uisotropy (diffpy.structure.symmetryutilities.ExpandAsymmetricUnit attribute) (diffpy.structure.symmetryutilities.GeneratorSite attribute) (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) unitvolume (diffpy.structure.lattice.Lattice property), [1] Uparameters (diffpy.structure.symmetryutilities.GeneratorSite attribute) Upars (diffpy.structure.symmetryutilities.SymmetryConstraints attribute) UparSymbols() (diffpy.structure.symmetryutilities.SymmetryConstraints method) UparValues() (diffpy.structure.symmetryutilities.SymmetryConstraints method) usage() (in module diffpy.structure.apps.anyeye), [1] (in module diffpy.structure.apps.transtru), [1] Uspace (diffpy.structure.symmetryutilities.GeneratorSite attribute)

V

validRecords (diffpy.structure.parsers.p_pdb.P_pdb attribute), [1] version() (in module diffpy.structure.apps.anyeye), [1] (in module diffpy.structure.apps.transtru), [1]

volume (diffpy.structure.lattice.Lattice property), [1]

W

watchStructureFile() (in module diffpy.structure.apps.anyeye), [1]

write() (diffpy.structure.structure.Structure method) writeStr() (diffpy.structure.structure.Structure method)

X

x (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property) xyz (diffpy.structure.atom.Atom attribute), [1] (diffpy.structure.structure.Structure property) (diffpy.structure.symmetryutilities.GeneratorSite attribute)

xyz_cartn (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property)

Y

y (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property)

Z

z (diffpy.structure.atom.Atom property), [1] (diffpy.structure.structure.Structure property)