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seminar:atom_by_pydoc

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<table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“heading”> <tr bgcolor=“#7799ee”> <td valign=bottom>&nbsp;<br> <font color=“#ffffff” face=“helvetica, arial”>&nbsp;<br><big><big><strong><a href=“ase.html”><font color=“#ffffff”>ase</font></a>.atom</strong></big></big></font></td

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<font color=“#ffffff” face=“helvetica, arial”><a href=“.”>index</a><br><a href=“file:/usr/local/lib/python2.7/dist-packages/ase/atom.py”>/usr/local/lib/python2.7/dist-packages/ase/atom.py</a></font></td></tr></table>
  <p><tt>This&nbsp;module&nbsp;defines&nbsp;the&nbsp;<a href="#Atom">Atom</a>&nbsp;<a href="__builtin__.html#object">object</a>.</tt></p>

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<table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“section”> <tr bgcolor=“#aa55cc”> <td colspan=3 valign=bottom>&nbsp;<br> <font color=“#ffffff” face=“helvetica, arial”><big><strong>Modules</strong></big></font></td></tr>

<tr><td bgcolor=“#aa55cc”><tt>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</tt></td><td>&nbsp;</td> <td width=“100%”><table width=“100%” summary=“list”><tr><td width=“25%” valign=top><a href=“numpy.html”>numpy</a><br> </td><td width=“25%” valign=top><a href=“warnings.html”>warnings</a><br> </td><td width=“25%” valign=top></td><td width=“25%” valign=top></td></tr></table></td></tr></table><p> <table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“section”> <tr bgcolor=“#ee77aa”> <td colspan=3 valign=bottom>&nbsp;<br> <font color=“#ffffff” face=“helvetica, arial”><big><strong>Classes</strong></big></font></td></tr>

<tr><td bgcolor=“#ee77aa”><tt>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</tt></td><td>&nbsp;</td> <td width=“100%”><dl> <dt><font face=“helvetica, arial”><a href=“builtin.html#object”>builtin.object</a> </font></dt><dd> <dl> <dt><font face=“helvetica, arial”><a href=“ase.atom.html#Atom”>Atom</a> </font></dt></dl> </dd> </dl> <p> <table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“section”> <tr bgcolor=“#ffc8d8”> <td colspan=3 valign=bottom>&nbsp;<br> <font color=“#000000” face=“helvetica, arial”><a name=“Atom”>class <strong>Atom</strong></a>(<a href=“builtin.html#object”>builtin.object</a>)</font></td></tr>

<tr bgcolor=“#ffc8d8”><td rowspan=2><tt>&nbsp;&nbsp;&nbsp;</tt></td> <td colspan=2><tt>Class&nbsp;for&nbsp;representing&nbsp;a&nbsp;single&nbsp;atom.<br> &nbsp;<br> Parameters:<br> &nbsp;<br> symbol:&nbsp;str&nbsp;or&nbsp;int<br> &nbsp;&nbsp;&nbsp;&nbsp;Can&nbsp;be&nbsp;a&nbsp;chemical&nbsp;symbol&nbsp;(str)&nbsp;or&nbsp;an&nbsp;atomic&nbsp;number&nbsp;(int).<br> position:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br> &nbsp;&nbsp;&nbsp;&nbsp;Atomi&nbsp;position.<br> tag:&nbsp;int<br> &nbsp;&nbsp;&nbsp;&nbsp;Special&nbsp;purpose&nbsp;tag.<br> momentum:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br> &nbsp;&nbsp;&nbsp;&nbsp;Momentum&nbsp;for&nbsp;atom.<br> mass:&nbsp;float<br> &nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;mass&nbsp;in&nbsp;atomic&nbsp;units.<br> magmom:&nbsp;float&nbsp;or&nbsp;3&nbsp;floats<br> &nbsp;&nbsp;&nbsp;&nbsp;Magnetic&nbsp;moment.<br> charge:&nbsp;float<br> &nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;charge.<br>&nbsp;</tt></td></tr> <tr><td>&nbsp;</td> <td width=“100%”>Methods defined here:<br> <dl><dt><a name=“Atom-init”><strong>init</strong></a>(self, symbol<font color=“#909090”>='X'</font>, position<font color=“#909090”>=(0, 0, 0)</font>, tag<font color=“#909090”>=None</font>, momentum<font color=“#909090”>=None</font>, mass<font color=“#909090”>=None</font>, magmom<font color=“#909090”>=None</font>, charge<font color=“#909090”>=None</font>, atoms<font color=“#909090”>=None</font>, index<font color=“#909090”>=None</font>)</dt></dl>

<dl><dt><a name=“Atom-repr”><strong>repr</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-cut_reference_to_atoms”><strong>cut_reference_to_atoms</strong></a>(self)</dt><dd><tt>Cut&nbsp;reference&nbsp;to&nbsp;atoms&nbsp;<a href=“builtin.html#object”>object</a>.</tt></dd></dl>

<dl><dt><a name=“Atom-delete”><strong>delete</strong></a>(self, name)</dt><dd><tt>Delete&nbsp;attribute.</tt></dd></dl>

<dl><dt><a name=“Atom-get”><strong>get</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;default&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>

<dl><dt><a name=“Atom-get_atomic_number”><strong>get_atomic_number</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_charge”><strong>get_charge</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_initial_magnetic_moment”><strong>get_initial_magnetic_moment</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_mass”><strong>get_mass</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_momentum”><strong>get_momentum</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_position”><strong>get_position</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_raw”><strong>get_raw</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;None&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>

<dl><dt><a name=“Atom-get_symbol”><strong>get_symbol</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-get_tag”><strong>get_tag</strong></a>(self)</dt></dl>

<dl><dt><a name=“Atom-set”><strong>set</strong></a>(self, name, value)</dt><dd><tt>Set&nbsp;attribute.</tt></dd></dl>

<dl><dt><a name=“Atom-set_atomic_number”><strong>set_atomic_number</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_charge”><strong>set_charge</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_initial_magnetic_moment”><strong>set_initial_magnetic_moment</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_mass”><strong>set_mass</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_momentum”><strong>set_momentum</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_position”><strong>set_position</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_symbol”><strong>set_symbol</strong></a>(self, value)</dt></dl>

<dl><dt><a name=“Atom-set_tag”><strong>set_tag</strong></a>(self, value)</dt></dl>

<hr> Data descriptors defined here:<br> <dl><dt><strong>atoms</strong></dt> </dl> <dl><dt><strong>charge</strong></dt> <dd><tt>Atomic&nbsp;charge</tt></dd> </dl> <dl><dt><strong>data</strong></dt> </dl> <dl><dt><strong>index</strong></dt> </dl> <dl><dt><strong>magmom</strong></dt> <dd><tt>Initial&nbsp;magnetic&nbsp;moment</tt></dd> </dl> <dl><dt><strong>mass</strong></dt> <dd><tt>Atomic&nbsp;mass</tt></dd> </dl> <dl><dt><strong>momentum</strong></dt> <dd><tt>XYZ-momentum</tt></dd> </dl> <dl><dt><strong>number</strong></dt> <dd><tt>Atomic&nbsp;number</tt></dd> </dl> <dl><dt><strong>position</strong></dt> <dd><tt>XYZ-coordinates</tt></dd> </dl> <dl><dt><strong>symbol</strong></dt> <dd><tt>Chemical&nbsp;symbol</tt></dd> </dl> <dl><dt><strong>tag</strong></dt> <dd><tt>Integer&nbsp;tag</tt></dd> </dl> <dl><dt><strong>x</strong></dt> <dd><tt>X-coordinate</tt></dd> </dl> <dl><dt><strong>y</strong></dt> <dd><tt>Y-coordinate</tt></dd> </dl> <dl><dt><strong>z</strong></dt> <dd><tt>Z-coordinate</tt></dd> </dl> </td></tr></table></td></tr></table><p> <table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“section”> <tr bgcolor=“#eeaa77”> <td colspan=3 valign=bottom>&nbsp;<br> <font color=“#ffffff” face=“helvetica, arial”><big><strong>Functions</strong></big></font></td></tr>

<tr><td bgcolor=“#eeaa77”><tt>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</tt></td><td>&nbsp;</td> <td width=“100%”><dl><dt><a name=“-atomproperty”><strong>atomproperty</strong></a>(name, doc)</dt><dd><tt>Helper&nbsp;function&nbsp;to&nbsp;easily&nbsp;create&nbsp;<a href=“#Atom”>Atom</a>&nbsp;attribute&nbsp;property.</tt></dd></dl> <dl><dt><a name=“-xyzproperty”><strong>xyzproperty</strong></a>(index)</dt><dd><tt>Helper&nbsp;function&nbsp;to&nbsp;easily&nbsp;create&nbsp;<a href=“#Atom”>Atom</a>&nbsp;XYZ-property.</tt></dd></dl> </td></tr></table><p> <table width=“100%” cellspacing=0 cellpadding=2 border=0 summary=“section”> <tr bgcolor=“#55aa55”> <td colspan=3 valign=bottom>&nbsp;<br> <font color=“#ffffff” face=“helvetica, arial”><big><strong>Data</strong></big></font></td></tr>

<tr><td bgcolor=“#55aa55”><tt>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</tt></td><td>&nbsp;</td> <td width=“100%”><strong>atomic_masses</strong> = array([ 0. , 1.00794, 4.0026 , 6…. nan, nan, nan, nan])<br> <strong>atomic_numbers</strong> = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18, 'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, …}<br> <strong>chemical_symbols</strong> = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', …]<br> <strong>names</strong> = {'charge': ('charges', 0.0), 'magmom': ('magmoms', 0.0), 'mass': ('masses', None), 'momentum': ('momenta', array([ 0., 0., 0.])), 'number': ('numbers', 0), 'position': ('positions', array([ 0., 0., 0.])), 'tag': ('tags', 0)}</td></tr></table></html>

seminar/atom_by_pydoc.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1

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