This worksheet makes use of several examples programs that are all available for download from this website. Aims By the end of this worksheet you will be able to:
An Exercise with FortranFormat I recently released an open source Java library for parsing input and formatting output using Fortran Format.
This library is very valuable for chemoinformaticists as many chemical file formats are easily parsed and generated with Fortran Format, and some even require it! You can learn more about the library, FortranFormat, at its official webpageso I will not go into the details.
Briefly, FortranFormat allows Java programmers to easily input and output data to and from strict column width formats.
This story will help to answer the following questions: How do I read or write a PDB file? How do I read or write a SMD file?
How do I use FortranFormat? There are several great reasons for adding FortranFormat to your parsing library. It significantly reduces the amount of code you will need to tediously write, as we will see. You may use the same FortranFormat object to both read and write data lines, so you can create it once statically and reduce overhead.
In this story I will demonstrate how to use FortranFormat to parse and generate two chemical file formats: PDB format is very popular for 3-dimensional data, while SMD format is very similar to other standard connection tables, but is defined with Fortran Format.
Please note that I did not test the following code, so it may need some minor tweaking. To begin, I will define three data structures: Atom, Bond and Molecule.
I will keep the code light and avoid more robust practices using private members, getters and setters, error handling, constructors, etc.15 Puzzle Game You are encouraged to solve this task according to the task description, using any language you may know.
Fortran 90 netCDF introduction Introduction to using the netCDF data format with Fortran 90 Michael Thorne ([email protected]) Last Updated: July 20, In the following example I show a simple way to write a 2D array of data into a netCDF file.
Here is an. The Columbia University Statistical Laboratory (location unknown) includes Hollerith tabulating, punching, and sorting machines, Burroughs adding machines, Brunsviga and Millionaire calculators (the latter was the first device to perform direct multiplication), plus reference works such as math and statistical tables.
Prof. Robert E. Chaddock (Statistics Dept) was in charge. Printing a Fortran Array with write. February 6, Fortran 77, by default, includes a newline after every write statement.
This can be a problem if you want to print a number of elements on the same line, but you don’t know how many elements there will be at compile time. You can now read and write PDB atom tables with a minimal amount of code all while avoiding the tedious parsing involved.
SMD This is because parsing of SMD connection tables is dependent on Fortran Format specification strings embedded in them. Sample Software Resume 2.
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