ase.atom

<html><head><title>Python: module ase.atom</title></head><body bgcolor=“#f0f0f8”>

<tr> <td width=“100%”><dl></dl> <table summary=“section” border=“0” cellpadding=“2” cellspacing=“0” width=“100%”> <tbody><tr bgcolor=“#ffc8d8”> <td colspan=“3” valign=“bottom”>  <a name=“Atom”>class Atom</a>(<a href=“builtin.html#object”>builtin.object</a>)</td></tr>

<tr bgcolor=“#ffc8d8”><td rowspan=“2”><tt>   </tt></td> <td colspan=“2”><tt>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.  </tt></td></tr> <tr><td> </td> <td width=“100%”>Methods defined here:

<dl><dt><a name=“Atom-init”>init</a>(self, symbol='X', position=(0, 0, 0), tag=None, momentum=None, mass=None, magmom=None, charge=None, atoms=None, index=None)</dt></dl><dl><dt><a name=“Atom-repr”>repr</a>(self)</dt></dl>

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

<hr> Data descriptors defined here: <dl><dt>atoms</dt> </dl> <dl><dt>charge</dt> <dd><tt>Atomic charge</tt></dd> </dl> <dl><dt>data</dt> </dl> <dl><dt>index</dt> </dl> <dl><dt>magmom</dt> <dd><tt>Initial magnetic moment</tt></dd> </dl> <dl><dt>mass</dt> <dd><tt>Atomic mass</tt></dd> </dl> <dl><dt>momentum</dt> <dd><tt>XYZ-momentum</tt></dd> </dl> <dl><dt>number</dt> <dd><tt>Atomic number</tt></dd> </dl> <dl><dt>position</dt> <dd><tt>XYZ-coordinates</tt></dd> </dl> <dl><dt>symbol</dt> <dd><tt>Chemical symbol</tt></dd> </dl> <dl><dt>tag</dt> <dd><tt>Integer tag</tt></dd> </dl> <dl><dt>x</dt> <dd><tt>X-coordinate</tt></dd> </dl> <dl><dt>y</dt> <dd><tt>Y-coordinate</tt></dd> </dl> <dl><dt>z</dt> <dd><tt>Z-coordinat</tt></dd> </dl> </td></tr></tbody></table></td></tr></tbody></table> </body></html>