Table of Contents

Class: coords_optimizer | ../bkchem/oasa/oasa/coords_optimizer.py
--- | ---
Methods |
--- | ---
__init__ get_angle_gradient get_angle_gradient2 get_length_gradient optimize_coords set_gradient step
| __init__
    __init__ ( self )
| get_angle_gradient
    get_angle_gradient (
            self,
            opt_angle,
            refv,
            v1,
            v2,
            )
| get_angle_gradient2
    get_angle_gradient2 (
            self,
            opt_angle,
            refv,
            v1,
            v2,
            )
| get_length_gradient
    get_length_gradient (
            self,
            v1,
            v2,
            opt_length=0,
            )
| optimize_coords
    optimize_coords (
            self,
            mol,
            bond_length=1,
            callback=None,
            )
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
| set_gradient
    set_gradient ( self,  vertex )
| step
    step ( self,  callback=None )

Table of Contents

This document was automatically generated on Tue Dec 12 13:46:43 2006 by HappyDoc version 2.1