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25 lines
1.1 KiB
25 lines
1.1 KiB
<?xml version="1.0" encoding="UTF-8"?>
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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
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<pkgmetadata>
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<maintainer type="project">
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<email>sci-chemistry@gentoo.org</email>
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<name>Gentoo Chemistry Project</name>
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</maintainer>
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<longdescription>
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The Brookhaven Protein Data Bank stores atomic coordinate information
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for protein structures in a column based format. This is designed to
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be read easily read by FORTRAN programs. Indeed, if you get the
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format description (from anonymous ftp to ftp.pdb.bnl.gov, the file
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/pub/format.desc.ps) they show the single input line needed to read
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each record type.
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However, I am a C/C++ programmer in the Unix environment. It is a
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easier for me to deal with field based input than column based ones.
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If the fields are white space delimited I can easily use awk and perl
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to manipulate the coordinate information. So I needed some way to
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convert the ATOM and HETATM records of PDB files from the standard
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column based format to a field based one and back again. It needed
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to denote missing fields if they exist.
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That converter is `pdbcat'.
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</longdescription>
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</pkgmetadata>
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