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76 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2023-08-02·12:37:21.000000·./usr/share/doc-base/ | 76 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2023-08-02·12:37:21.000000·./usr/share/doc-base/ |
77 | -rw-r--r--···0·root·········(0)·root·········(0)······331·2023-08-02·12:37:21.000000·./usr/share/doc-base/python-gsd-doc.python-gsd | 77 | -rw-r--r--···0·root·········(0)·root·········(0)······331·2023-08-02·12:37:21.000000·./usr/share/doc-base/python-gsd-doc.python-gsd |
78 | lrwxrwxrwx···0·root·········(0)·root·········(0)········0·2023-08-02·12:37:21.000000·./usr/share/doc/python-gsd-doc/html/_static/doctools.js·->·../../../../javascript/sphinxdoc/1.0/doctools.js | 78 | lrwxrwxrwx···0·root·········(0)·root·········(0)········0·2023-08-02·12:37:21.000000·./usr/share/doc/python-gsd-doc/html/_static/doctools.js·->·../../../../javascript/sphinxdoc/1.0/doctools.js |
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310 | <span·class="gh">Out[16]:·</span><span·class="go">5</span> | 310 | <span·class="gh">Out[16]:·</span><span·class="go">5</span> |
311 | <span·class="gp">In·[17]:·</span><span·class="n">frame</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">N</span> | 311 | <span·class="gp">In·[17]:·</span><span·class="n">frame</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">N</span> |
312 | <span·class="gh">Out[17]:·</span><span·class="go">9</span> | 312 | <span·class="gh">Out[17]:·</span><span·class="go">9</span> |
313 | <span·class="gp">In·[18]:·</span><span·class="n">frame</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">position</span> | 313 | <span·class="gp">In·[18]:·</span><span·class="n">frame</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">position</span> |
314 | <span·class="gh">Out[18]:·</span> | 314 | <span·class="gh">Out[18]:·</span> |
315 | <span·class="go">array([[0.40039307,·0.99434954,·0.10246408],</span> | ||
316 | <span·class="go">·······[0.06876076,·0.87994385,·0.8579417·],</span> | ||
317 | <span·class="go">·······[0.38329616,·0.5371457·,·0.9643367·],</span> | ||
318 | <span·class="go">·······[0.6468892·,·0.730762··,·0.671027··],</span> | ||
319 | <span·class="go">·······[0.35040882,·0.4094625·,·0.84355944],</span> | ||
320 | <span·class="go">·······[0.46662906,·0.941722··,·0.76584077],</span> | ||
321 | <span·class="go">·······[0.94926435,·0.49257588,·0.5611686·],</span> | ||
322 | <span·class="go">·······[0.3486009·,·0.84582174,·0.22406223],</span> | ||
323 | <span·class="go"> | 315 | <span·class="go">array([[6.65686727e-01,·6.98582709e-01,·8.52547526e-01],</span> |
316 | <span·class="go">·······[3.37835640e-01,·8.69938254e-01,·4.82903779e-01],</span> | ||
317 | <span·class="go">·······[6.52554512e-01,·9.48889077e-01,·1.17393650e-01],</span> | ||
318 | <span·class="go">·······[1.97739413e-04,·6.25990212e-01,·7.27304280e-01],</span> | ||
319 | <span·class="go">·······[1.53515264e-01,·2.71801114e-01,·1.70649678e-01],</span> | ||
320 | <span·class="go">·······[1.86216608e-01,·7.67121315e-01,·1.20234296e-01],</span> | ||
321 | <span·class="go">·······[4.68542367e-01,·8.75569344e-01,·1.09036034e-02],</span> | ||
322 | <span·class="go">·······[4.38084632e-01,·3.75774980e-01,·6.68026865e-01],</span> | ||
323 | <span·class="go">·······[4.76435721e-01,·6.19751573e-01,·8.24197590e-01]],·dtype=float32)</span> | ||
324 | </pre></div> | 324 | </pre></div> |
325 | </div> | 325 | </div> |
326 | <p><a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.HOOMDTrajectory"·title="gsd.hoomd.HOOMDTrajectory"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.HOOMDTrajectory</span></code></a>·supports·random·indexing·of·frames·in·the·file. | 326 | <p><a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.HOOMDTrajectory"·title="gsd.hoomd.HOOMDTrajectory"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.HOOMDTrajectory</span></code></a>·supports·random·indexing·of·frames·in·the·file. |
327 | Indexing·into·a·trajectory·returns·a·<a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.Frame"·title="gsd.hoomd.Frame"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.Frame</span></code></a>.</p> | 327 | Indexing·into·a·trajectory·returns·a·<a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.Frame"·title="gsd.hoomd.Frame"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.Frame</span></code></a>.</p> |
328 | </section> | 328 | </section> |
329 | <section·id="slicing-and-selection"> | 329 | <section·id="slicing-and-selection"> |
330 | <h2>Slicing·and·selection<a·class="headerlink"·href="#slicing-and-selection"·title="Link·to·this·heading">#</a></h2> | 330 | <h2>Slicing·and·selection<a·class="headerlink"·href="#slicing-and-selection"·title="Link·to·this·heading">#</a></h2> |
Offset 353, 21 lines modified | Offset 353, 21 lines modified | ||
353 | <h2>Pure·python·reader<a·class="headerlink"·href="#pure-python-reader"·title="Link·to·this·heading">#</a></h2> | 353 | <h2>Pure·python·reader<a·class="headerlink"·href="#pure-python-reader"·title="Link·to·this·heading">#</a></h2> |
354 | <div·class="highlight-ipython·notranslate"><div·class="highlight"><pre><span></span><span·class="gp">In·[23]:·</span><span·class="n">f</span>·<span·class="o">=</span>·<span·class="n">gsd</span><span·class="o">.</span><span·class="n">pygsd</span><span·class="o">.</span><span·class="n">GSDFile</span><span·class="p">(</span><span·class="nb">open</span><span·class="p">(</span><span·class="s1">'example.gsd'</span><span·class="p">,</span>·<span·class="s1">'rb'</span><span·class="p">))</span> | 354 | <div·class="highlight-ipython·notranslate"><div·class="highlight"><pre><span></span><span·class="gp">In·[23]:·</span><span·class="n">f</span>·<span·class="o">=</span>·<span·class="n">gsd</span><span·class="o">.</span><span·class="n">pygsd</span><span·class="o">.</span><span·class="n">GSDFile</span><span·class="p">(</span><span·class="nb">open</span><span·class="p">(</span><span·class="s1">'example.gsd'</span><span·class="p">,</span>·<span·class="s1">'rb'</span><span·class="p">))</span> |
355 | <span·class="gp">In·[24]:·</span><span·class="n">trajectory</span>·<span·class="o">=</span>·<span·class="n">gsd</span><span·class="o">.</span><span·class="n">hoomd</span><span·class="o">.</span><span·class="n">HOOMDTrajectory</span><span·class="p">(</span><span·class="n">f</span><span·class="p">);</span> | 355 | <span·class="gp">In·[24]:·</span><span·class="n">trajectory</span>·<span·class="o">=</span>·<span·class="n">gsd</span><span·class="o">.</span><span·class="n">hoomd</span><span·class="o">.</span><span·class="n">HOOMDTrajectory</span><span·class="p">(</span><span·class="n">f</span><span·class="p">);</span> |
356 | <span·class="gp">In·[25]:·</span><span·class="n">trajectory</span><span·class="p">[</span><span·class="mi">3</span><span·class="p">]</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">position</span> | 356 | <span·class="gp">In·[25]:·</span><span·class="n">trajectory</span><span·class="p">[</span><span·class="mi">3</span><span·class="p">]</span><span·class="o">.</span><span·class="n">particles</span><span·class="o">.</span><span·class="n">position</span> |
357 | <span·class="gh">Out[25]:·</span> | 357 | <span·class="gh">Out[25]:·</span> |
358 | <span·class="go">array([[0. | 358 | <span·class="go">array([[0.910303··,·0.7384886·,·0.8179899·],</span> |
359 | <span·class="go">·······[0. | 359 | <span·class="go">·······[0.74037···,·0.14415053,·0.9039177·],</span> |
360 | <span·class="go">·······[0. | 360 | <span·class="go">·······[0.94426143,·0.24477029,·0.6357065·],</span> |
361 | <span·class="go">·······[0. | 361 | <span·class="go">·······[0.03951965,·0.8470701·,·0.47118354],</span> |
362 | <span·class="go">·······[0.8663125·,·0.9212821·,·0.20224068],</span> | ||
363 | <span·class="go">·······[0.3 | 362 | <span·class="go">·······[0.32188544,·0.6139978·,·0.05531228],</span> |
363 | <span·class="go">·······[0.751679··,·0.9560624·,·0.27425295],</span> | ||
364 | <span·class="go">·······[0. | 364 | <span·class="go">·······[0.25444984,·0.3156979·,·0.05031436]],·dtype=float32)</span> |
365 | </pre></div> | 365 | </pre></div> |
366 | </div> | 366 | </div> |
367 | <p>You·can·use·<strong>GSD</strong>·without·needing·to·compile·C·code·to·read·<strong>GSD</strong>·files | 367 | <p>You·can·use·<strong>GSD</strong>·without·needing·to·compile·C·code·to·read·<strong>GSD</strong>·files |
368 | using·<a·class="reference·internal"·href="python-module-gsd.pygsd.html#gsd.pygsd.GSDFile"·title="gsd.pygsd.GSDFile"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.pygsd.GSDFile</span></code></a>·in·combination·with·<a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.HOOMDTrajectory"·title="gsd.hoomd.HOOMDTrajectory"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.HOOMDTrajectory</span></code></a>.·It | 368 | using·<a·class="reference·internal"·href="python-module-gsd.pygsd.html#gsd.pygsd.GSDFile"·title="gsd.pygsd.GSDFile"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.pygsd.GSDFile</span></code></a>·in·combination·with·<a·class="reference·internal"·href="python-module-gsd.hoomd.html#gsd.hoomd.HOOMDTrajectory"·title="gsd.hoomd.HOOMDTrajectory"><code·class="xref·any·py·py-class·docutils·literal·notranslate"><span·class="pre">gsd.hoomd.HOOMDTrajectory</span></code></a>.·It |
369 | only·supports·the·<code·class="docutils·literal·notranslate"><span·class="pre">rb</span></code>·mode·and·does·not·read·files·as·fast·as·the·C | 369 | only·supports·the·<code·class="docutils·literal·notranslate"><span·class="pre">rb</span></code>·mode·and·does·not·read·files·as·fast·as·the·C |
370 | implementation.·It·takes·in·a·python·file-like·object,·so·it·can·be·used·with | 370 | implementation.·It·takes·in·a·python·file-like·object,·so·it·can·be·used·with |
371 | in-memory·IO·classes,·and·grid·file·classes·that·access·data·over·the·internet.</p> | 371 | in-memory·IO·classes,·and·grid·file·classes·that·access·data·over·the·internet.</p> |
Offset 118, 23 lines modified | Offset 118, 23 lines modified | ||
118 | Out[16]:·5 | 118 | Out[16]:·5 |
119 | In·[17]:·frame.particles.N | 119 | In·[17]:·frame.particles.N |
120 | Out[17]:·9 | 120 | Out[17]:·9 |
121 | In·[18]:·frame.particles.position | 121 | In·[18]:·frame.particles.position |
122 | Out[18]: | 122 | Out[18]: |
123 | array([[0.40039307,·0.99434954,·0.10246408], | ||
124 | ·······[0.06876076,·0.87994385,·0.8579417·], | ||
125 | ·······[0.38329616,·0.5371457·,·0.9643367·], | ||
126 | ·······[0.6468892·,·0.730762··,·0.671027··], | ||
127 | ·······[0.35040882,·0.4094625·,·0.84355944], | ||
128 | ·······[0.46662906,·0.941722··,·0.76584077], | ||
129 | ·······[0.94926435,·0.49257588,·0.5611686·], | ||
130 | ·······[0.3486009·,·0.84582174,·0.22406223], | ||
131 | 123 | array([[6.65686727e-01,·6.98582709e-01,·8.52547526e-01], | |
124 | ·······[3.37835640e-01,·8.69938254e-01,·4.82903779e-01], | ||
125 | ·······[6.52554512e-01,·9.48889077e-01,·1.17393650e-01], | ||
126 | ·······[1.97739413e-04,·6.25990212e-01,·7.27304280e-01], | ||
127 | ·······[1.53515264e-01,·2.71801114e-01,·1.70649678e-01], | ||
128 | ·······[1.86216608e-01,·7.67121315e-01,·1.20234296e-01], | ||
129 | ·······[4.68542367e-01,·8.75569344e-01,·1.09036034e-02], | ||
130 | ·······[4.38084632e-01,·3.75774980e-01,·6.68026865e-01], | ||
131 | ·······[4.76435721e-01,·6.19751573e-01,·8.24197590e-01]],·dtype=float32) | ||
132 | gsd.hoomd.HOOMDTrajectory·supports·random·indexing·of·frames·in·the·file. | 132 | gsd.hoomd.HOOMDTrajectory·supports·random·indexing·of·frames·in·the·file. |
133 | Indexing·into·a·trajectory·returns·a·gsd.hoomd.Frame. | 133 | Indexing·into·a·trajectory·returns·a·gsd.hoomd.Frame. |
134 | *****·Slicing·and·selection#·***** | 134 | *****·Slicing·and·selection#·***** |
135 | Use·the·slicing·operator·to·select·individual·frames·or·a·subset·of·a | 135 | Use·the·slicing·operator·to·select·individual·frames·or·a·subset·of·a |
136 | trajectory. | 136 | trajectory. |
137 | In·[19]:·f·=·gsd.hoomd.open(name='example.gsd',·mode='r') | 137 | In·[19]:·f·=·gsd.hoomd.open(name='example.gsd',·mode='r') |
Offset 155, 21 lines modified | Offset 155, 21 lines modified | ||
155 | *****·Pure·python·reader#·***** | 155 | *****·Pure·python·reader#·***** |
156 | In·[23]:·f·=·gsd.pygsd.GSDFile(open('example.gsd',·'rb')) | 156 | In·[23]:·f·=·gsd.pygsd.GSDFile(open('example.gsd',·'rb')) |
157 | In·[24]:·trajectory·=·gsd.hoomd.HOOMDTrajectory(f); | 157 | In·[24]:·trajectory·=·gsd.hoomd.HOOMDTrajectory(f); |
158 | In·[25]:·trajectory[3].particles.position | 158 | In·[25]:·trajectory[3].particles.position |
159 | Out[25]: | 159 | Out[25]: |
160 | array([[0.73853356,·0.2753343·,·0.2149242·], | ||
161 | ·······[0.62652504,·0.71915096,·0.54798913], | ||
162 | ·······[0.65886444,·0.30511704,·0.612627··], | ||
163 | ·······[0.21213518,·0.1196993·,·0.3353937·], | ||
164 | ·······[0.8663125·,·0.9212821·,·0.20224068], | ||
165 | ·······[0.39211458,·0.18077596,·0.90534204], | ||
166 | 160 | array([[0.910303··,·0.7384886·,·0.8179899·], | |
161 | ·······[0.74037···,·0.14415053,·0.9039177·], | ||
162 | ·······[0.94426143,·0.24477029,·0.6357065·], | ||
163 | ·······[0.03951965,·0.8470701·,·0.47118354], | ||
164 | ·······[0.32188544,·0.6139978·,·0.05531228], | ||
165 | ·······[0.751679··,·0.9560624·,·0.27425295], | ||
166 | ·······[0.25444984,·0.3156979·,·0.05031436]],·dtype=float32) | ||
167 | You·can·use·GSD·without·needing·to·compile·C·code·to·read·GSD·files·using | 167 | You·can·use·GSD·without·needing·to·compile·C·code·to·read·GSD·files·using |
168 | gsd.pygsd.GSDFile·in·combination·with·gsd.hoomd.HOOMDTrajectory.·It·only | 168 | gsd.pygsd.GSDFile·in·combination·with·gsd.hoomd.HOOMDTrajectory.·It·only |
169 | supports·the·rb·mode·and·does·not·read·files·as·fast·as·the·C·implementation. | 169 | supports·the·rb·mode·and·does·not·read·files·as·fast·as·the·C·implementation. |
170 | It·takes·in·a·python·file-like·object,·so·it·can·be·used·with·in-memory·IO | 170 | It·takes·in·a·python·file-like·object,·so·it·can·be·used·with·in-memory·IO |
171 | classes,·and·grid·file·classes·that·access·data·over·the·internet. | 171 | classes,·and·grid·file·classes·that·access·data·over·the·internet. |
172 | Warning | 172 | Warning |
173 | gsd.pygsd·is·slow.·Use·gsd.hoomd.open·whenever·possible. | 173 | gsd.pygsd·is·slow.·Use·gsd.hoomd.open·whenever·possible. |
Offset 890, 65 lines modified | Offset 890, 68 lines modified | ||
890 | ········"create_fram":·8, | 890 | ········"create_fram":·8, |
891 | ········"step":·[8,·11,·15,·18], | 891 | ········"step":·[8,·11,·15,·18], |
892 | ········"random":·[8,·9], | 892 | ········"random":·[8,·9], |
893 | ········"extend":·[8,·15], | 893 | ········"extend":·[8,·15], |
894 | ········"rang":·[8,·14], | 894 | ········"rang":·[8,·14], |
895 | ········"similar":·8, | 895 | ········"similar":·8, |
896 | ········"express":·[8,·12], | 896 | ········"express":·[8,·12], |
897 | ········"65686727e":·8, | ||
897 | ········" | 898 | ········"01":·8, |
899 | ········"98582709e":·8, | ||
900 | ········"52547526e":·8, | ||
901 | ········"37835640e":·8, | ||
898 | ········" | 902 | ········"69938254e":·8, |
903 | ········"82903779e":·8, | ||
904 | ········"52554512e":·8, | ||
905 | ········"48889077e":·8, | ||
906 | ········"17393650e":·8, | ||
907 | ········"97739413e":·8, | ||
899 | ········" | 908 | ········"04":·8, |
900 | ········"06876076":·8, | ||
901 | ········"87994385":·8, | ||
902 | ········" | 909 | ········"25990212e":·8, |
903 | ········" | 910 | ········"27304280e":·8, |
904 | ········"53 | 911 | ········"53515264e":·8, |
912 | ········"71801114e":·8, | ||
913 | ········"70649678e":·8, | ||
914 | ········"86216608e":·8, | ||
915 | ········"67121315e":·8, | ||
916 | ········"20234296e":·8, | ||
905 | ········" | 917 | ········"68542367e":·8, |
906 | ········" | 918 | ········"75569344e":·8, |
919 | ········"09036034e":·8, | ||
907 | ········" | 920 | ········"02":·8, |
908 | ········"671027":·8, | ||
909 | ········"35040882":·8, | ||
910 | ········" | 921 | ········"38084632e":·8, |
911 | ········"84355944":·8, | ||
912 | ········"46662906":·8, | ||
913 | ········"941722":·8, | ||
914 | ········"7 | 922 | ········"75774980e":·8, |
915 | ········"94926435":·8, | ||
916 | ········"49257588":·8, | ||
917 | ········" | 923 | ········"68026865e":·8, |
918 | ········"3486009":·8, | ||
919 | ········" | 924 | ········"76435721e":·8, |
925 | ········"19751573e":·8, | ||
920 | ········"2 | 926 | ········"24197590e":·8, |
921 | ········"946478":·8, | ||
922 | ········"48283222":·8, | ||
923 | ········"87761766":·8, | ||
924 | ········"individu":·8, | 927 | ········"individu":·8, |
925 | ········"print":·[8,·16], | 928 | ········"print":·[8,·16], |
926 | ········"every_2nd_fram":·8, | 929 | ········"every_2nd_fram":·8, |
927 | ········"73853356":·8, | ||
928 | ········"2753343":·8, | ||
929 | ········"2149242":·8, | ||
930 | ········"62652504":·8, | ||
931 | ········"71915096":·8, | ||
932 | ········"54798913":·8, | ||
933 | ········"65886444":·8, | ||
934 | ········"30511704":·8, | ||
935 | ········"612627":·8, | ||
936 | ········"21213518":·8, | ||
937 | ········"1196993":·8, | ||
938 | ········"3353937":·8, | ||
939 | ········"8663125":·8, | ||
940 | ········"9212821":·8, | ||
941 | ········"20224068":·8, | ||
942 | ········"39211458":·8, | ||
943 | ········"18077596":·8, | ||
944 | ········"9 | 930 | ········"910303":·8, |
931 | ········"7384886":·8, | ||
932 | ········"8179899":·8, | ||
933 | ········"74037":·8, | ||
934 | ········"14415053":·8, | ||
945 | ········"9 | 935 | ········"9039177":·8, |
936 | ········"94426143":·8, | ||
937 | ········"24477029":·8, | ||
938 | ········"6357065":·8, | ||
939 | ········"03951965":·8, | ||
946 | ········" | 940 | ········"8470701":·8, |
947 | ········"7 | 941 | ········"47118354":·8, |
942 | ········"32188544":·8, | ||
943 | ········"6139978":·8, | ||
944 | ········"05531228":·8, | ||
945 | ········"751679":·8, | ||
946 | ········"9560624":·8, | ||
947 | ········"27425295":·8, | ||
948 | ········"25444984":·8, | ||
949 | ········"3156979":·8, | ||
950 | ········"05031436":·8, | ||
948 | ········"It":·[8,·13,·16,·18], | 951 | ········"It":·[8,·13,·16,·18], |
949 | ········"like":·[8,·14,·16], | 952 | ········"like":·[8,·14,·16], |
950 | ········"grid":·[8,·16], | 953 | ········"grid":·[8,·16], |
951 | ········"over":·[8,·15], | 954 | ········"over":·[8,·15], |
952 | ········"internet":·[8,·11], | 955 | ········"internet":·[8,·11], |
953 | ········"slow":·8, | 956 | ········"slow":·8, |
954 | ········"whenev":·8, | 957 | ········"whenev":·8, |