Processing Data with Ruby

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Brief overview of how to deal with processing scientific data using Ruby to interface with existing software.

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Processing Data with Ruby

  1. 1. Data Processing with Ruby Brian Chapados http://chapados.org SDRuby April 3, 2008
  2. 2. Understanding Proteins sequence: 1-D linear chain > Archaeglobus PCNA MIDVIMTGELLKTVTRAIVALVSEARIHFLEKGLHSRAVDPANVAMVIVDIPK DSFEVYNIDEEKTIGVDMDRIFDISKSISTKDLVELIVEDESTLKVKFGSVEYK VALIDPSAIRKEPRIPELELPAKIVMDAGEFKKAIAAADKISDQVIFRSDKEGF RIEAKGDVDSIVFHMTETELIEFNGGEARSMFSVDYLKEFCKVAGSGDLLTI HLGTNYPVRLVFELVGGRAKVEYILAPRIESE structure: 3-D after folding
  3. 3. Hard to do structures with several components
  4. 4. X-ray scattering C. Trame, personal communication. Sousa et al. 2000. Cell 103: 633-643.
  5. 5. Raw Data Distance distribution function of particle R P(R) ERROR 0.0000E+00 0.0000E+00 0.0000E+00 0.5000E+00 0.3157E-02 0.0000E+00 0.1000E+01 0.6069E-02 0.0000E+00 0.1500E+01 0.8740E-02 0.0000E+00 0.2000E+01 0.1118E-01 0.0000E+00 0.2500E+01 0.1339E-01 0.0000E+00 0.3000E+01 0.1538E-01 0.0000E+00 0.3500E+01 0.1718E-01 0.0000E+00 0.4000E+01 0.1879E-01 0.0000E+00 0.4500E+01 0.2023E-01 0.0000E+00 0.5000E+01 0.2153E-01 0.0000E+00 0.5500E+01 0.2269E-01 0.0000E+00 0.6000E+01 0.2374E-01 0.0000E+00 0.6500E+01 0.2471E-01 0.0000E+00 0.7000E+01 0.2560E-01 0.0000E+00 0.7500E+01 0.2645E-01 0.0000E+00 0.8000E+01 0.2727E-01 0.0000E+00 0.8500E+01 0.2809E-01 0.0000E+00 0.9000E+01 0.2891E-01 0.0000E+00 0.9500E+01 0.2976E-01 0.0000E+00 0.1000E+02 0.3065E-01 0.0000E+00 0.1050E+02 0.3160E-01 0.0000E+00
  6. 6. Existing Software Svergun group @ EMBL http://www.embl-hamburg.de/ExternalInfo/Research/Sax/software.html Works well, but... requires running each program multiple times “interactive” interfaces not easily scriptable no really... you have to see it to believe it
  7. 7. Help from Ruby We want to use linux clusters with hundreds of CPUs Ruby wrap external programs write shell scripts to run external programs Rake define relationships between inputs/outputs of different programs launch external programs after dependencies are satisfied
  8. 8. Do more with Ruby quick and dirty... Define input parameters in a script Define common tasks in a library more robust... Ruby API for running commands More sophisticated information processing Evolve towards a micro-framework
  9. 9. Acknowledgements Lab (Scripps Research Institute) John Tainer Scott Williams Chris Putnam Data Collection Funding Beamline 12.3.1 NIH, DOE, NCI The Advanced Light Source (ALS, LBNL)

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