Atom Object
Class for representing a single atom.
Parameters
| symbol | str or int | Can be a chemical symbol (str) or an atomic number (int). |
|---|---|---|
| position | sequence of 3 floats | Atomi position. |
| tag | int | Special purpose tag. |
| momentum | sequence of 3 floats | Momentum for atom. |
| mass | float | Atomic mass in atomic units. |
| magmom | float or 3 floats | Magnetic moment. |
| charge | float | Atomic charge. |
Methods
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<td width=“100%”>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 reference to atoms <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 attribute.</tt></dd></dl>
<dl><dt><a name=“Atom-get”><strong>get</strong></a>(self, name)</dt><dd><tt>Get attribute, return default if not explicitely 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 attribute, return None if not explicitely 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 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 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 magnetic moment</tt></dd> </dl> <dl><dt><strong>mass</strong></dt> <dd><tt>Atomic 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 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 symbol</tt></dd> </dl> <dl><dt><strong>tag</strong></dt> <dd><tt>Integer 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-coordinat</tt></dd> </dl> </td></tr></tbody></table></p></td></tr></tbody></table></p><p><br> </p> </html>