Changeset 963 for trunk/GSASIIobj.py
- Timestamp:
- Jun 20, 2013 5:07:33 PM (10 years ago)
- File:
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- 1 edited
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trunk/GSASIIobj.py
r956 r963 143 143 ========== =============== ==================================================== 144 144 General \ Overall information for the phase (dict) 145 \ AtomPtrs ? (list) 145 \ AtomPtrs list of four locations to use to pull info 146 from the atom records (list) 146 147 \ F000X x-ray F(000) intensity (float) 147 148 \ F000N neutron F(000) intensity (float) … … 183 184 pId \ Phase Id number for current project (int). 184 185 Atoms \ Atoms in phase as a list of lists. The outer list 185 is for each atom, the inner list contains 18 186 items: 187 0) atom label, 1) the atom type, 188 2) the refinement flags, 3-6) x, y, z, frac 189 7) site symmetry, 8) site multiplicity, 190 9) 'I' or 'A' for iso/anisotropic, 191 10) Uiso, 10-16) Uij, 16) unique Id #. 186 is for each atom, the inner list contains varying 187 items depending on the type of phase, see 188 the :ref:`Atom Records <Atoms_table>` description. 192 189 (list of lists) 193 190 Drawing \ Display parameters (dict) … … 285 282 '111' is used (P 1, and ?). 286 283 ========== ==================================================== 284 285 Atom Records 286 ------------ 287 288 .. _Atoms_table: 289 290 .. index:: 291 single: Atoms record description 292 single: Data object descriptions; Atoms record 293 294 295 If ``phasedict`` points to the phase information in the data tree, then 296 atoms are contained in a list of atom records (list) in 297 ``phasedict['Atoms']``. Also needed to read atom information 298 are four pointers, ``cx,ct,cs,cia = phasedict['General']['AtomPtrs']``, 299 which define locations in the atom record, as shown below. 300 301 .. tabularcolumns:: |l|p{4.5in}| 302 303 ============== ==================================================== 304 location explanation 305 ============== ==================================================== 306 cx,cx+1,cx+2 the x,y and z coordinates 307 cx+3 fractional occupancy (also cs-1) 308 ct-1 atom label 309 ct atom type 310 ct+1 refinement flags 311 cs site symmetry string 312 cs+1 site multiplicity 313 cia ADP flag: Isotropic ('I') or Anisotropic ('A') 314 cia+1 Uiso 315 cia+2...cia+6 U11, U22, U33, U12, U13, U23 316 ============== ==================================================== 317 318 319 *Classes and routines* 320 ---------------------- 287 321 288 322 '''
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