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[skip ci] Update example notebooks to use rs==0.9.3
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@JBGreisman
JBGreisman committed Jan 14, 2021
1 parent 663aadb commit bae7e9b
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Showing 6 changed files with 581 additions and 557 deletions.
231 changes: 122 additions & 109 deletions docs/examples/0_quickstart.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -13,9 +13,18 @@
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"0.9.3\n"
]
}
],
"source": [
"import reciprocalspaceship as rs"
"import reciprocalspaceship as rs\n",
"print(rs.__version__)"
]
},
{
Expand Down Expand Up @@ -73,87 +82,89 @@
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th rowspan=\"5\" valign=\"top\">0</th>\n",
" <th rowspan=\"5\" valign=\"top\">0</th>\n",
" <th rowspan=\"4\" valign=\"top\">0</th>\n",
" <th rowspan=\"4\" valign=\"top\">0</th>\n",
" <th>4</th>\n",
" <td>14</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>4</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>6</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>19</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>8</td>\n",
" <td>8</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>8</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>1</td>\n",
" <td>1</td>\n",
" <th>1</th>\n",
" <th>0</th>\n",
" <th>1</th>\n",
" <td>16</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>64</td>\n",
" <td>64</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" FreeR_flag IMEAN SIGIMEAN I(+) SIGI(+) I(-) \\\n",
"H K L \n",
"0 0 4 14 671.0396 22.205784 671.0396 22.205784 671.0396 \n",
" 8 4 3273.7385 107.59589 3273.7385 107.59589 3273.7385 \n",
" 12 6 1367.5679 43.352566 1367.5679 43.352566 1367.5679 \n",
" 16 19 4158.55 198.88382 4158.55 198.88382 4158.55 \n",
" 20 8 2.4992087 5.7103205 2.4992087 5.7103205 2.4992087 \n",
" FreeR_flag IMEAN SIGIMEAN I(+) SIGI(+) I(-) \\\n",
"H K L \n",
"0 0 4 14 661.29987 21.953098 661.29987 21.953098 661.29987 \n",
" 8 4 3229.649 105.980934 3229.649 105.980934 3229.649 \n",
" 12 6 1361.8672 43.06085 1361.8672 43.06085 1361.8672 \n",
" 16 19 4124.393 196.89108 4124.393 196.89108 4124.393 \n",
"1 0 1 16 559.33685 8.6263 559.33685 8.6263 559.33685 \n",
"\n",
" SIGI(-) N(+) N(-) \n",
"H K L \n",
"0 0 4 22.205784 16 16 \n",
" 8 107.59589 16 16 \n",
" 12 43.352566 16 16 \n",
" 16 198.88382 8 8 \n",
" 20 5.7103205 1 1 "
" SIGI(-) N(+) N(-) \n",
"H K L \n",
"0 0 4 21.953098 16 16 \n",
" 8 105.980934 16 16 \n",
" 12 43.06085 16 16 \n",
" 16 196.89108 8 8 \n",
"1 0 1 8.6263 64 64 "
]
},
"execution_count": 2,
Expand Down Expand Up @@ -182,7 +193,7 @@
"name": "stdout",
"output_type": "stream",
"text": [
"<gemmi.UnitCell(79.3435, 79.3435, 37.8098, 90, 90, 90)>\n"
"<gemmi.UnitCell(79.3439, 79.3439, 37.8099, 90, 90, 90)>\n"
]
}
],
Expand Down Expand Up @@ -271,92 +282,94 @@
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th rowspan=\"5\" valign=\"top\">0</th>\n",
" <th rowspan=\"5\" valign=\"top\">0</th>\n",
" <th rowspan=\"4\" valign=\"top\">0</th>\n",
" <th rowspan=\"4\" valign=\"top\">0</th>\n",
" <th>4</th>\n",
" <td>14</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>671.0396</td>\n",
" <td>22.205784</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>661.29987</td>\n",
" <td>21.953098</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" <td>9.45245</td>\n",
" <td>9.452475</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>4</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3273.7385</td>\n",
" <td>107.59589</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>3229.649</td>\n",
" <td>105.980934</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" <td>4.726225</td>\n",
" <td>4.7262373</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>6</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1367.5679</td>\n",
" <td>43.352566</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>1361.8672</td>\n",
" <td>43.06085</td>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" <td>3.1508167</td>\n",
" <td>3.1508248</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>19</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4158.55</td>\n",
" <td>198.88382</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>4124.393</td>\n",
" <td>196.89108</td>\n",
" <td>8</td>\n",
" <td>8</td>\n",
" <td>2.3631124</td>\n",
" <td>2.3631186</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>8</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>2.4992087</td>\n",
" <td>5.7103205</td>\n",
" <td>1</td>\n",
" <td>1</td>\n",
" <td>1.8904899</td>\n",
" <th>1</th>\n",
" <th>0</th>\n",
" <th>1</th>\n",
" <td>16</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>559.33685</td>\n",
" <td>8.6263</td>\n",
" <td>64</td>\n",
" <td>64</td>\n",
" <td>34.13254</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" FreeR_flag IMEAN SIGIMEAN I(+) SIGI(+) I(-) \\\n",
"H K L \n",
"0 0 4 14 671.0396 22.205784 671.0396 22.205784 671.0396 \n",
" 8 4 3273.7385 107.59589 3273.7385 107.59589 3273.7385 \n",
" 12 6 1367.5679 43.352566 1367.5679 43.352566 1367.5679 \n",
" 16 19 4158.55 198.88382 4158.55 198.88382 4158.55 \n",
" 20 8 2.4992087 5.7103205 2.4992087 5.7103205 2.4992087 \n",
" FreeR_flag IMEAN SIGIMEAN I(+) SIGI(+) I(-) \\\n",
"H K L \n",
"0 0 4 14 661.29987 21.953098 661.29987 21.953098 661.29987 \n",
" 8 4 3229.649 105.980934 3229.649 105.980934 3229.649 \n",
" 12 6 1361.8672 43.06085 1361.8672 43.06085 1361.8672 \n",
" 16 19 4124.393 196.89108 4124.393 196.89108 4124.393 \n",
"1 0 1 16 559.33685 8.6263 559.33685 8.6263 559.33685 \n",
"\n",
" SIGI(-) N(+) N(-) dHKL \n",
"H K L \n",
"0 0 4 22.205784 16 16 9.45245 \n",
" 8 107.59589 16 16 4.726225 \n",
" 12 43.352566 16 16 3.1508167 \n",
" 16 198.88382 8 8 2.3631124 \n",
" 20 5.7103205 1 1 1.8904899 "
" SIGI(-) N(+) N(-) dHKL \n",
"H K L \n",
"0 0 4 21.953098 16 16 9.452475 \n",
" 8 105.980934 16 16 4.7262373 \n",
" 12 43.06085 16 16 3.1508248 \n",
" 16 196.89108 8 8 2.3631186 \n",
"1 0 1 8.6263 64 64 34.13254 "
]
},
"execution_count": 5,
Expand All @@ -378,7 +391,7 @@
"name": "stdout",
"output_type": "stream",
"text": [
"1.71 angstroms\n"
"1.70 angstroms\n"
]
}
],
Expand Down
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