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seminar:atom_object 2013/10/30 11:14 seminar:atom_object 2013/10/30 11:16 現在
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<html> <html>
-+ 
-</html>+<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 
 +><td align=right valign=bottom 
 +><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> 
 +<p> 
 +<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_object.txt · 最終更新: 2013/10/30 11:16 by kimi
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