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1 | 1 | # %% [markdown]
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2 |
| -# # Standard Diffraction: PbSO4, NPD+XRD |
| 2 | +# # Structure Refinement: PbSO4, NPD + XRD |
3 | 3 | #
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4 |
| -# This example demonstrates a flexible and advanced use of the |
5 |
| -# EasyDiffraction library by explicitly creating and configuring objects. |
6 |
| -# It is intended for users who are comfortable with Python programming and are |
7 |
| -# interested in creating custom workflows. |
| 4 | +# This example demonstrates a more advanced use of the EasyDiffraction library |
| 5 | +# by explicitly creating and configuring sample models and experiments |
| 6 | +# before adding them to a project. It could be more suitable for users who are |
| 7 | +# interested in creating custom workflows. This tutorial provides minimal |
| 8 | +# explanation and is intended for users already familiar with EasyDiffraction. |
| 9 | +# |
| 10 | +# The tutorial covers a Rietveld refinement of PbSO4 crystal structure based |
| 11 | +# on the joint fit of both X-ray and neutron diffraction data. |
8 | 12 |
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9 | 13 | # %% [markdown]
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10 | 14 | # ## Import Library
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96 | 100 | # #### Set Background
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97 | 101 |
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98 | 102 | # %% [markdown]
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99 |
| -# Select background type. |
| 103 | +# Select the background type. |
100 | 104 |
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101 | 105 | # %%
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102 | 106 | expt1.background_type = 'line-segment'
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190 | 194 | # %% [markdown]
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191 | 195 | # ## Define Project
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192 | 196 | #
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193 |
| -# The project object is used to manage the sample model, experiment, and |
194 |
| -# analysis. |
| 197 | +# The project object is used to manage sample models, experiments, and analysis. |
195 | 198 | #
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196 | 199 | # ### Create Project
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197 | 200 |
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214 | 217 | # %% [markdown]
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215 | 218 | # ## Analysis
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216 | 219 | #
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217 |
| -# This section shows the analysis process, including how to set up |
218 |
| -# calculation and fitting engines. |
| 220 | +# This section outlines the analysis process, including how to configure calculation and fitting engines. |
219 | 221 | #
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220 | 222 | # ### Set Calculator
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221 | 223 |
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237 | 239 | # %% [markdown]
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238 | 240 | # ### Set Fitting Parameters
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239 | 241 | #
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240 |
| -# Set sample model parameters to be refined. |
| 242 | +# Set sample model parameters to be optimized. |
241 | 243 |
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242 | 244 | # %%
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243 | 245 | model.cell.length_a.free = True
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244 | 246 | model.cell.length_b.free = True
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245 | 247 | model.cell.length_c.free = True
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246 | 248 |
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247 | 249 | # %% [markdown]
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248 |
| -# Set experiment parameters to be refined. |
| 250 | +# Set experiment parameters to be optimized. |
249 | 251 |
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250 | 252 | # %%
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251 | 253 | expt1.linked_phases['pbso4'].scale.free = True
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