Changeset 3294
- Timestamp:
- Feb 20, 2018 2:16:21 PM (5 years ago)
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trunk/GSASIIscriptable.py
r3292 r3294 49 49 50 50 :meth:`G2Project.set_refinement` 51 This is passed a single dict ionarieswhich is used to set parameters and flags.51 This is passed a single dict which is used to set parameters and flags. 52 52 These actions can be performed also in :meth:`G2Project.do_refinements`. 53 53 54 Refinement step dicts 55 A refinement step dict, as used in :meth:`G2Project.do_refinements` and described in 56 :ref:`Project_dicts`, 57 specifies parameter & refinement flag changes, which are usually followed by a refinement and 54 Refinement dicts 55 A refinement dict sets up a single refinement step 56 (as used in :meth:`G2Project.do_refinements` and described in 57 :ref:`Project_dicts`). 58 It specifies parameter & refinement flag changes, which are usually followed by a refinement and 58 59 optionally by calls to locally-defined Python functions. The keys used in these dicts are 59 60 defined in the :ref:`Refinement_recipe` table, below. … … 62 63 are described in sections below, but the simplest way to access parameters and flags 63 64 in a project is to use the above routines. 65 66 ===================== 67 Refinement parameters 68 ===================== 69 The most complex part of scripting GSAS-II comes in setting up the input to control refinements, which is 70 described here. 64 71 65 72 .. _Project_dicts: … … 167 174 ========== ============================================================================ 168 175 169 An example th eperforms a series of refinement steps follows:176 An example that performs a series of refinement steps follows: 170 177 171 178 .. code-block:: python … … 190 197 191 198 192 In this example, a separate refinement step will be performed for each dict in the list ,since193 "skip" is not included .199 In this example, a separate refinement step will be performed for each dict in the list (since 200 "skip" is not included). 194 201 Note that in the second from last refinement step, parameters are both set and cleared. 195 202 196 203 .. _Refinement_parameters_kinds: 197 204 198 ===================== 199 Refinement parameter s200 ===================== 205 ---------------------------- 206 Refinement parameter types 207 ---------------------------- 201 208 202 209 Note that parameters and refinement flags used in GSAS-II fall into three classes: … … 221 228 histograms are not linked to all phases.) Typical HAP parameters include the 222 229 phase fractions, sample microstrain and crystallite size broadening terms, 223 hydrostatic strain pert ibations of the unit cell and preferred orientation230 hydrostatic strain perturbations of the unit cell and preferred orientation 224 231 values. 225 232 See the :ref:`HAP_parameters_table` table for the HAP parameters where access has … … 228 235 .. _Refinement_parameters_fmt: 229 236 230 ============================ 231 Refinement specifiers format 232 ============================ 233 234 Refinement parameters are specified within dictionaries. The details of these dicts depends on the 237 ================================= 238 Specifying Refinement Parameters 239 ================================= 240 241 Refinement parameter values and flags to turn refinement on and off are specified within dictionaries, 242 where the details of these dicts are organized depends on the 235 243 type of parameter (see :ref:`Refinement_parameters_kinds`), with a different set 236 of keys described below for each of the three parameter classes.244 of keys (as described below) for each of the three types of parameters. 237 245 238 246 .. _Histogram_parameters_table: … … 257 265 .. code-block:: python 258 266 259 gsas_proj.do_refinements([ {260 'set': {267 gsas_proj.do_refinements([ 268 {'set': { 261 269 'Background': {'no.coeffs': 3, 'refine': True}, 262 270 'Sample Parameters': ['Scale'], 263 271 'Limits': [10000, 40000]}, 264 'histograms': [1,2] 265 }])266 267 Note that below in Instrument Parameters,268 related profile parameters (such as U and V) are listed272 'histograms': [1,2]} 273 ]) 274 275 Note that below in the Instrument Parameters section, 276 related profile parameters (such as U and V) are grouped together but 269 277 separated by commas to save space in the table. 270 278 … … 350 358 .. _HAP_parameters_table: 351 359 352 ------------------------------ 360 353 361 Histogram-and-phase parameters 354 362 ------------------------------ … … 515 523 516 524 ============================================================ 517 GSASIIscriptable Application Layer 525 GSASIIscriptable Application Layer (API) 518 526 ============================================================ 519 527 520 Th is module provides a large number of classes and modules, asdescribed below.528 The large number of classes and modules in this module are described below. 521 529 Most commonly a script will create a G2Project object using :class:`G2Project` and then 522 530 perform actions such as … … 526 534 (method :meth:`G2Project.do_refinements`). 527 535 528 In some cases, it may be easier or more options may be available by direct access to 529 methods inside :class:`G2PwdrData` or :class:`G2Phase` 536 In some cases, it may be easier to use 537 methods inside :class:`G2PwdrData` or :class:`G2Phase` or these objects 538 may offer more options. 530 539 531 540 --------------------------------------------------------------- 532 Complete Documentation: GSASIIscriptable Classes and functions541 Complete Documentation: All classes and functions 533 542 --------------------------------------------------------------- 534 543 """
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