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Science Tools for GNU-Darwin

Dr. Michael L. Love,
updated Tue Aug 26 13:27:53 EDT 2008

Updates:

The PyMOL Molecular Graphics System has been ported to GNU-Darwin and Mac OSX.
PyMOL is a powerful molecular graphics package for structural biology and other sciences. This interactive system is fully scriptable using the Python computing language, and it is free software! PyMOL is in CVS, and it will be added to the ports system.

Pymol is an effective molecular builder, but it can also produce stunningly beautiful and realistic 3D graphics. Be sure to see the GNU-Darwin Art page for an example.

The GNU-Darwin build of PyMOL-0.60 is available now for distribution, along with the required dependent packages, tcl-8.3.2, tk-8.3.2, python-2.0.1, py-tkinter, and py-pmw. In addition, these packages also require XFree86-4.1 (see XonX). Be sure to read the package installation instructions.

Incidentally, IDLE is a good editor/debugger for python scripts. IDLE is also available from GNU-Darwin.

Other Key Crystallographic and Molecular Graphics Programs Ported *

CCP4-4.1 including PROTIN, Refmac, AMoRe, DM, MLPHARE, CAD, ARP_WARP, PLTDEV, FFT, OASIS, SCALEIT, SFALL, XDLMAPMAN, HKLVIEW, and RasMol

Here is a link to our CCP4 porting tips page.

CNS: no package available due to license restrictions.

    "YOU SHALL NOT DISCLOSE IN ANY FORM EITHER THE DELIVERED SOFTWARE OR DOCUMENTATION OR ANY MODIFICATIONS OR DERIVATIVE WORKS BASED ON THE SOFTWARE OR DOCUMENTATION TO THIRD PARTIES WITHOUT PRIOR WRITTEN AUTHORIZATION."

POV-ray: with package available POV-ray builds automatically with the ports system.

PovScript: no package available due to license restrictions (see Molscript).

Molscript with GL: no package available due to license restrictions.

    "The LICENSEE shall not disclose in any form either the delivered SOFTWARE or any modifications or derivative works based on the SOFTWARE to third parties without prior written authorization from the LICENSOR."

    Tip: There are compiled molscript sources available from the Tenon third party apps page.

Raster3D: We now have a package available, and the Darwin modifications are in CVS

Mosflm: Here is a screen shot. Mosflm is now part of CCP4.

    Mosflm has been ported, but not yet tested to our knowledge.

DPS should be ready soon as well!

* The code will be optimized for the parallel architecture of an Apple G4 dual processor super cluster.

More Biology and Chemistry programs for GNU-Darwin

William Van Etten of Blackstone Technology Group has kindly provided the building instructions for EMBOSS, the sequence analysis suite.

babel: Molecular Coordinate Conversion Utility

clustalw: Multiple Sequence Alignment

fastdnaml: Maximum Likelihood Phylogenetic Tree Generation

gperiodic: GTK Periodic Table

hmmer: Markoff Analysis of Biological Sequences

molden: Molecular Graphics and Density Display

mopac: Calculation of Molecular Orbitals

nab: Nucleic Acid Building

ortep3: Thermal Ellipsoid Plotter for Crystal Structures

p5-bioperl: Perl Modules for Bioinformatics and Genomics

phylip: Package for the study of Phylogeny

povchem: PDB rendering for POVray

psi88: 3D Waveform Plotter

sim4: Alignment of Expressed and Genomic Sequences

xmolwt: Molecular Weight Calculator for Elemental Analysis

Astronomy Tools for GNU-Darwin

dgpsip: Internet DGPS corrections

luna: console moon phase calculator

p5-GPS: perl interface to a GPS receiver with Garmin protocol

rmap: Earth image generation

saoimage: Astonomical image display

sattrack: Satellite Tracking and Orbit Prediction Software

wmmoonclock: Moon Phase WindowMaker applet

wmspaceweather: WindowMaker space weather dockapp

wmsun: Sun rising and setting times WM dockapp

xearth: Earth imaging clock

xplanet: Planet rendering tool

Misc. Tools for GNU-Darwin

fftw: Discrete Fourier Transform calculation library


Scientific Consulting

I do crystallographic consulting for data collection, refinement, and molecular graphics; with much synchrotron experience and particular expertise in the Supper Mirror System. I'm also a Physical Chemistry consultant specializing in water vapor equilibria in medical devices. Please feel free to contact me, if you want my help in porting these programs to your Mac, or anything else. Here are links to my cv and NIH Biosketch.

Contact Info

Michael L. Love Ph.D
Department of Biophysics and Biophysical Chemistry
School of Medicine
Johns Hopkins University
725 N. Wolfe Street
Room 608B WBSB
Baltimore MD 21205-2185

Interoffice Mail: 608B WBSB, SoM

office: 410-614-2267
lab: 410-614-3179
fax: 410-502-6910
cell: 443-824-3451

GNU-Darwin.org
proclus@gnu-darwin.org

Links
Apple's SciTech Page

Now you can do real science on your Mac! I have ported a variety of scientific computing programs to Darwin. In order to facilitate this work I have created a Package Distribution of Darwin and MacOSX software.