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<pclass="rubric">Writing the density to a file</p>
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<p>A density can be <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/formats.html">exported to different formats</a> with
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<aclass="reference internal" href="#MDAnalysis.analysis.density.Density.export" title="MDAnalysis.analysis.density.Density.export"><codeclass="xref py py-meth docutils literal notranslate"><spanclass="pre">Density.export()</span></code></a> (thanks to the fact that <aclass="reference internal" href="#MDAnalysis.analysis.density.Density" title="MDAnalysis.analysis.density.Density"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">Density</span></code></a> is a
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subclass <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/core.html#gridData.core.Grid" title="(in GridDataFormats v1.0)"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">gridData.core.Grid</span></code></a>, which provides the functionality).
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subclass <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/core.html#gridData.core.Grid" title="(in GridDataFormats v1.1)"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">gridData.core.Grid</span></code></a>, which provides the functionality).
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For example, to <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/basic.html#writing-out-data">write a DX file</a>
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<codeclass="docutils literal notranslate"><spanclass="pre">water.dx</span></code> that can be read with VMD, PyMOL, or Chimera:</p>
<h2><spanclass="section-number">4.9.1.3. </span>Density object<aclass="headerlink" href="#density-object" title="Link to this heading"></a></h2>
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<p>The main output of the density creation functions is a <aclass="reference internal" href="#MDAnalysis.analysis.density.Density" title="MDAnalysis.analysis.density.Density"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">Density</span></code></a>
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instance, which is derived from a <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/core.html#gridData.core.Grid" title="(in GridDataFormats v1.0)"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">gridData.core.Grid</span></code></a>. A
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instance, which is derived from a <aclass="reference external" href="https://www.mdanalysis.org/GridDataFormats/gridData/core.html#gridData.core.Grid" title="(in GridDataFormats v1.1)"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">gridData.core.Grid</span></code></a>. A
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<aclass="reference internal" href="#MDAnalysis.analysis.density.Density" title="MDAnalysis.analysis.density.Density"><codeclass="xref py py-class docutils literal notranslate"><spanclass="pre">Density</span></code></a> is essentially a 3D array with origin and lengths.</p>
<li><p><strong>filename</strong> (<aclass="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.14)"><em>str</em></a>) – name of the output file</p></li>
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<li><p><strong>file_format</strong> (<em>{'dx'</em><em>, </em><em>'pickle'</em><em>, </em><em>None}</em><em> (</em><em>optional</em><em>)</em>) – output file format, the default is “dx”</p></li>
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<li><p><strong>file_format</strong> (<em>{'dx'</em><em>, </em><em>'pickle'</em><em>, </em><em>'mrc'</em><em>, </em><em>None}</em><em> (</em><em>optional</em><em>)</em>) – output file format, the default is “dx”</p></li>
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<li><p><strong>type</strong> (<aclass="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.14)"><em>str</em></a><em> (</em><em>optional</em><em>)</em>) – <p>for DX, set the output DX array type, e.g., “double” or “float”.
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By default (<codeclass="docutils literal notranslate"><spanclass="pre">None</span></code>), the DX type is determined from the numpy
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dtype of the array of the grid (and this will typically result in
<spanclass="sig-name descname"><spanclass="pre">load</span></span><spanclass="sig-paren">(</span><emclass="sig-param"><spanclass="n"><spanclass="pre">filename</span></span></em>, <emclass="sig-param"><spanclass="n"><spanclass="pre">file_format</span></span><spanclass="o"><spanclass="pre">=</span></span><spanclass="default_value"><spanclass="pre">None</span></span></em><spanclass="sig-paren">)</span><aclass="headerlink" href="#MDAnalysis.analysis.density.Density.load" title="Link to this definition"></a></dt>
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<spanclass="sig-name descname"><spanclass="pre">load</span></span><spanclass="sig-paren">(</span><emclass="sig-param"><spanclass="n"><spanclass="pre">filename</span></span></em>, <emclass="sig-param"><spanclass="n"><spanclass="pre">file_format</span></span><spanclass="o"><spanclass="pre">=</span></span><spanclass="default_value"><spanclass="pre">None</span></span></em>, <emclass="sig-param"><spanclass="n"><spanclass="pre">assume_volumetric</span></span><spanclass="o"><spanclass="pre">=</span></span><spanclass="default_value"><spanclass="pre">False</span></span></em><spanclass="sig-paren">)</span><aclass="headerlink" href="#MDAnalysis.analysis.density.Density.load" title="Link to this definition"></a></dt>
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<dd><p>Load saved grid and edges from <cite>filename</cite></p>
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<p>The <aclass="reference internal" href="#MDAnalysis.analysis.density.Density.load" title="MDAnalysis.analysis.density.Density.load"><codeclass="xref py py-meth docutils literal notranslate"><spanclass="pre">load()</span></code></a> method calls the class’s constructor method and
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completely resets all values, based on the loaded data.</p>
<spanclass="sig-name descname"><spanclass="pre">DEFAULT_ACCEPTORS</span></span><emclass="property"><spanclass="w"></span><spanclass="p"><spanclass="pre">=</span></span><spanclass="w"></span><spanclass="pre">{'CHARMM27':</span><spanclass="pre">('OH',</span><spanclass="pre">'OC1',</span><spanclass="pre">'OG1',</span><spanclass="pre">'OD1',</span><spanclass="pre">'OH2',</span><spanclass="pre">'SG',</span><spanclass="pre">'OE2',</span><spanclass="pre">'SD',</span><spanclass="pre">'O',</span><spanclass="pre">'OG',</span><spanclass="pre">'OE1',</span><spanclass="pre">'OW',</span><spanclass="pre">'NE2',</span><spanclass="pre">'OD2',</span><spanclass="pre">'OC2',</span><spanclass="pre">'ND1'),</span><spanclass="pre">'GLYCAM06':</span><spanclass="pre">('OS',</span><spanclass="pre">'OH',</span><spanclass="pre">'O',</span><spanclass="pre">'N',</span><spanclass="pre">'OY',</span><spanclass="pre">'O2',</span><spanclass="pre">'NT',</span><spanclass="pre">'SM',</span><spanclass="pre">'OW'),</span><spanclass="pre">'other':</span><spanclass="pre">()}</span></em><aclass="headerlink" href="#MDAnalysis.analysis.hydrogenbonds.wbridge_analysis.WaterBridgeAnalysis.DEFAULT_ACCEPTORS" title="Link to this definition"></a></dt>
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<spanclass="sig-name descname"><spanclass="pre">DEFAULT_ACCEPTORS</span></span><emclass="property"><spanclass="w"></span><spanclass="p"><spanclass="pre">=</span></span><spanclass="w"></span><spanclass="pre">{'CHARMM27':</span><spanclass="pre">('OH2',</span><spanclass="pre">'OW',</span><spanclass="pre">'OG',</span><spanclass="pre">'ND1',</span><spanclass="pre">'OE2',</span><spanclass="pre">'OC1',</span><spanclass="pre">'NE2',</span><spanclass="pre">'OD2',</span><spanclass="pre">'SD',</span><spanclass="pre">'OC2',</span><spanclass="pre">'OD1',</span><spanclass="pre">'OG1',</span><spanclass="pre">'O',</span><spanclass="pre">'OH',</span><spanclass="pre">'OE1',</span><spanclass="pre">'SG'),</span><spanclass="pre">'GLYCAM06':</span><spanclass="pre">('SM',</span><spanclass="pre">'NT',</span><spanclass="pre">'O2',</span><spanclass="pre">'OW',</span><spanclass="pre">'O',</span><spanclass="pre">'OH',</span><spanclass="pre">'N',</span><spanclass="pre">'OY',</span><spanclass="pre">'OS'),</span><spanclass="pre">'other':</span><spanclass="pre">()}</span></em><aclass="headerlink" href="#MDAnalysis.analysis.hydrogenbonds.wbridge_analysis.WaterBridgeAnalysis.DEFAULT_ACCEPTORS" title="Link to this definition"></a></dt>
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<dd><p>default atom names that are treated as hydrogen <em>acceptors</em>
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(see <aclass="reference internal" href="#default-atom-names-for-water-bridge-analysis"><spanclass="std std-ref">Default heavy atom names for CHARMM27 force field.</span></a>);
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use the keyword <cite>acceptors</cite> to add a list of additional acceptor names.</p>
<spanclass="sig-name descname"><spanclass="pre">DEFAULT_DONORS</span></span><emclass="property"><spanclass="w"></span><spanclass="p"><spanclass="pre">=</span></span><spanclass="w"></span><spanclass="pre">{'CHARMM27':</span><spanclass="pre">('OG1',</span><spanclass="pre">'OH',</span><spanclass="pre">'SG',</span><spanclass="pre">'N',</span><spanclass="pre">'NH1',</span><spanclass="pre">'NE1',</span><spanclass="pre">'OG',</span><spanclass="pre">'NH2',</span><spanclass="pre">'NZ',</span><spanclass="pre">'ND1',</span><spanclass="pre">'NE2',</span><spanclass="pre">'ND2',</span><spanclass="pre">'OH2',</span><spanclass="pre">'NE',</span><spanclass="pre">'OW'),</span><spanclass="pre">'GLYCAM06':</span><spanclass="pre">('OH',</span><spanclass="pre">'NT',</span><spanclass="pre">'N',</span><spanclass="pre">'N3',</span><spanclass="pre">'OW'),</span><spanclass="pre">'other':</span><spanclass="pre">()}</span></em><aclass="headerlink" href="#MDAnalysis.analysis.hydrogenbonds.wbridge_analysis.WaterBridgeAnalysis.DEFAULT_DONORS" title="Link to this definition"></a></dt>
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<spanclass="sig-name descname"><spanclass="pre">DEFAULT_DONORS</span></span><emclass="property"><spanclass="w"></span><spanclass="p"><spanclass="pre">=</span></span><spanclass="w"></span><spanclass="pre">{'CHARMM27':</span><spanclass="pre">('NE2',</span><spanclass="pre">'NE1',</span><spanclass="pre">'NZ',</span><spanclass="pre">'OH2',</span><spanclass="pre">'OW',</span><spanclass="pre">'OG1',</span><spanclass="pre">'OH',</span><spanclass="pre">'NH2',</span><spanclass="pre">'NH1',</span><spanclass="pre">'N',</span><spanclass="pre">'OG',</span><spanclass="pre">'ND1',</span><spanclass="pre">'NE',</span><spanclass="pre">'SG',</span><spanclass="pre">'ND2'),</span><spanclass="pre">'GLYCAM06':</span><spanclass="pre">('N',</span><spanclass="pre">'NT',</span><spanclass="pre">'OW',</span><spanclass="pre">'OH',</span><spanclass="pre">'N3'),</span><spanclass="pre">'other':</span><spanclass="pre">()}</span></em><aclass="headerlink" href="#MDAnalysis.analysis.hydrogenbonds.wbridge_analysis.WaterBridgeAnalysis.DEFAULT_DONORS" title="Link to this definition"></a></dt>
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<dd><p>default heavy atom names whose hydrogens are treated as <em>donors</em>
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(see <aclass="reference internal" href="#default-atom-names-for-water-bridge-analysis"><spanclass="std std-ref">Default heavy atom names for CHARMM27 force field.</span></a>);
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use the keyword <cite>donors</cite> to add a list of additional donor names.</p>
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