<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN" "http://www.w3.org/TR/html40/loose.dtd"> <html> <head> <title>Class: coords_optimizer</title> </head> <body bgcolor="#ffffff"> <p><i><a href="../../../../index.html">Table of Contents</a></i></p> <table border="0" cellpadding="5" cellspacing="0" width="100%"> <tr> <th rowspan="2" valign="top" align="left" width="10%" bgcolor="#88bbee"><font color="#000000">Class: coords_optimizer</font> </th> <th bgcolor="#88bbee" width="90%" align="right"><font color="#000000">../bkchem/oasa/oasa/coords_optimizer.py</font> </th> </tr> <tr> <td> <table border="0" cellpadding="5" cellspacing="0" width="100%"> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="Methods">Methods</a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000"> </font> </th> </tr> <tr> <td> <a href="#__init__">__init__</a><br> <a href="#get_angle_gradient">get_angle_gradient</a><br> <a href="#get_angle_gradient2">get_angle_gradient2</a><br> <a href="#get_length_gradient">get_length_gradient</a><br> <a href="#optimize_coords">optimize_coords</a><br> <a href="#set_gradient">set_gradient</a><br> <a href="#step">step</a><br> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="__init__"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">__init__ </font> </th> </tr> <tr> <td> <font color="#000088"><pre> __init__ ( self ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="get_angle_gradient"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">get_angle_gradient </font> </th> </tr> <tr> <td> <font color="#000088"><pre> get_angle_gradient ( self, opt_angle, refv, v1, v2, ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="get_angle_gradient2"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">get_angle_gradient2 </font> </th> </tr> <tr> <td> <font color="#000088"><pre> get_angle_gradient2 ( self, opt_angle, refv, v1, v2, ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="get_length_gradient"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">get_length_gradient </font> </th> </tr> <tr> <td> <font color="#000088"><pre> get_length_gradient ( self, v1, v2, opt_length=0, ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="optimize_coords"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">optimize_coords </font> </th> </tr> <tr> <td> <font color="#000088"><pre> optimize_coords ( self, mol, bond_length=1, callback=None, ) </pre></font> <p>callback may be used to obtain information about the running optimization, it is called after each step with three parameters - step number, RMS grad and maxgrad</p> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="set_gradient"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">set_gradient </font> </th> </tr> <tr> <td> <font color="#000088"><pre> set_gradient ( self, vertex ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="step"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">step </font> </th> </tr> <tr> <td> <font color="#000088"><pre> step ( self, callback=None ) </pre></font> </td></tr> </td></tr> </table> </td> </tr> </table> <hr> <p><i><a href="../../../../index.html">Table of Contents</a></i></p> <font size="-2"><i>This document was automatically generated on Tue Dec 12 13:46:43 2006 by <a href="http://happydoc.sourceforge.net">HappyDoc</a> version 2.1</i></font> </body> </html>