Comments on: Graphical = good and command line = bad?

By: Christine

Christine — Thu, 08 Jan 2009 19:00:55 +0000

Thanks for the answer!
I finally finished rendering 3\times14 orbitals (to compare qualitatively the orbitals from CASSCF and DFT calculations with 2 different functionals) – by hand, one after the other… ;-)

Christine

By: isilanes

isilanes — Thu, 08 Jan 2009 10:36:23 +0000

Thanks Christine! I don't know what you actually expect, but I fear you will be disappointed. The Perl script does not automate the operations with Molekel, just the cropping of the images. If that is what you want, here you are:

#!/usr/bin/perl -w use strict;


my $basename = 'dip'; # for files "$basename.NUMBER.$ext
my $ext = 'rgb'; # extension
my $crop = '736x330+0+160' # WidthxHeight+Xoffset+Yoffset (pixels)

for my $n ('071'..'087')
{
  print "Converting $n... ";
  system "convert $basename.$n.*.$ext -crop 736x330+0+160 $basename.$n.jpg";
  system "convert $basename.$n.jpg eps3:$basename.$n.eps";
  print "\n";
};

The program will convert from orbital 071 to 087, cropping the original and then converting to EPS (to include in LaTeX documents). You can modify to your heart's content, of course.

By: Christine

Christine — Wed, 07 Jan 2009 16:24:06 +0000

Hi!
What a nice post, I completely agree with you! The thing is, I am using Molekel the first time and I am facing the same problem as you did – but I did not find out how to do it. Could you maybe post your perl script? This would help me a lot.

Cheers
Christine