VMD-L Mailing List

From: Simon Dürr (simon.duerr_at_uni-konstanz.de)
Date: Thu Nov 26 2015 - 08:37:45 CST

Hi Vlad,

If you're talking about a linear regression (or Orthgonal Linear
Regression in 3D) I'm sure you can write a tcl script to calculate
your vector and from this vector a start and an end point and then
use the draw function to draw a line between those points. You just
need to do the math with tcl.
mol new
mol rename top DRAWINGNAME
draw color 0
draw line {x1 y1 z1} {x2 y2 z2} [width w] [style solid|dashed]
http://www.ks.uiuc.edu/Research/vmd/vmd-1.9.1/ug/node128.html

I however think you're better off to just use the programming language
of your choice that probably has a orthogonal linear regression method
already implemented, calculate your vector and generate a .vmd File
(Visualization State) that later can be loaded into VMD and that
displays your fitted line. The drawing will then be like a molecule in
VMD (so you can delete or hide it temporarily).

In the VMD File you use exactly the same synthax as you would in the
tcl console to draw a line.

Cheers,
Simon

2015-11-25 17:10 GMT+01:00 Vlad Cojocaru <vlad.cojocaru_at_mpi-muenster.mpg.de>:
> Dear VMD users,
>
> Is there a way to do a line fit on 3D data points in VMD ? In other words,
> if I have a number of 3D points can I find the vector representing the line
> that best fits those points ?
>
> Thanks for any advice
>
> Best wishes
> Vlad
>
> --
> Dr. Vlad Cojocaru
> Computational Structural Biology Laboratory
> Department of Cell and Developmental Biology
> Max Planck Institute for Molecular Biomedicine
> Röntgenstrasse 20, 48149 Münster, Germany
> Tel: +49-251-70365-324; Fax: +49-251-70365-399
> Email: vlad.cojocaru[at]mpi-muenster.mpg.de
> http://www.mpi-muenster.mpg.de/43241/cojocaru
>