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author | Robin H. Johnson <robbat2@gentoo.org> | 2015-08-08 13:49:04 -0700 |
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committer | Robin H. Johnson <robbat2@gentoo.org> | 2015-08-08 17:38:18 -0700 |
commit | 56bd759df1d0c750a065b8c845e93d5dfa6b549d (patch) | |
tree | 3f91093cdb475e565ae857f1c5a7fd339e2d781e /sci-chemistry/pdbmat | |
download | gentoo-56bd759df1d0c750a065b8c845e93d5dfa6b549d.tar.gz gentoo-56bd759df1d0c750a065b8c845e93d5dfa6b549d.tar.bz2 gentoo-56bd759df1d0c750a065b8c845e93d5dfa6b549d.zip |
proj/gentoo: Initial commit
This commit represents a new era for Gentoo:
Storing the gentoo-x86 tree in Git, as converted from CVS.
This commit is the start of the NEW history.
Any historical data is intended to be grafted onto this point.
Creation process:
1. Take final CVS checkout snapshot
2. Remove ALL ChangeLog* files
3. Transform all Manifests to thin
4. Remove empty Manifests
5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$
5.1. Do not touch files with -kb/-ko keyword flags.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests
X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project
X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration
X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn
X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts
X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration
X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging
X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed
Diffstat (limited to 'sci-chemistry/pdbmat')
-rw-r--r-- | sci-chemistry/pdbmat/Manifest | 1 | ||||
-rw-r--r-- | sci-chemistry/pdbmat/files/CMakeLists.txt | 14 | ||||
-rw-r--r-- | sci-chemistry/pdbmat/metadata.xml | 24 | ||||
-rw-r--r-- | sci-chemistry/pdbmat/pdbmat-3.89.ebuild | 29 |
4 files changed, 68 insertions, 0 deletions
diff --git a/sci-chemistry/pdbmat/Manifest b/sci-chemistry/pdbmat/Manifest new file mode 100644 index 000000000000..2a19bccb5f04 --- /dev/null +++ b/sci-chemistry/pdbmat/Manifest @@ -0,0 +1 @@ +DIST pdbmat-3.89.tar.gz 124727 SHA256 98f75acd3da3f172213de0688825abad8b3a59c516b5b4ac411a494f6d355f72 SHA512 2c7f8f32344fe1abc662878c2556c10bd6671e683787231827399866f485389c3a63253b00d5a5bdbe8d0b8b779891e846962c9372d927b94c45f0fac59a4fb6 WHIRLPOOL 62f0b8cb2a99797d49c427a085ad24b41e045ba96433cb8c1769c614402cf729737b2335fcb356ad42de1e24079eadccd2c3db6eaa8ff062eb1249a13723b7f0 diff --git a/sci-chemistry/pdbmat/files/CMakeLists.txt b/sci-chemistry/pdbmat/files/CMakeLists.txt new file mode 100644 index 000000000000..2f1937d84b3f --- /dev/null +++ b/sci-chemistry/pdbmat/files/CMakeLists.txt @@ -0,0 +1,14 @@ +cmake_minimum_required (VERSION 2.6) +project (PDBMAT Fortran) + +option (EXAMPLES "Instal additional example files" OFF) + +add_executable(diagstd diagstd.f) +add_executable(pdbmat pdbmat.f) + +install (TARGETS diagstd pdbmat DESTINATION bin) +install (FILES diagstd.README pdbmat.README DESTINATION share/doc/pdbmat) + +if ( EXAMPLES ) + install (DIRECTORY ../Try_ENM2011 DESTINATION share/pdbmat/examples) +endif (EXAMPLES) diff --git a/sci-chemistry/pdbmat/metadata.xml b/sci-chemistry/pdbmat/metadata.xml new file mode 100644 index 000000000000..d542eb59e001 --- /dev/null +++ b/sci-chemistry/pdbmat/metadata.xml @@ -0,0 +1,24 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <herd>sci-chemistry</herd> + <maintainer> + <email>jlec@gentoo.org</email> + </maintainer> + <longdescription> +A fortran program in which Tirion's model (also called the Elastic Network +Model) is implemented. Within the frame of this model, atoms (particles) +less than cutoff (angstroms) away from each others are linked by springs of +same strength. Alternatively, a list of interacting atoms can be given to the +program. +Requirements: a file with the coordinates of the system, in PDB (Protein Data +Bank) or "x y z mass" format. + +Output: the hessian (the mass-weighted second derivatives of energy matrix), +in the "i j non-zero-ij-matrix-element" format. + +Diagstd, a fortran program with a standard diagonalization routine, can next +be used in order to obtain the corresponding normal modes of the system. If +the system is large, the RTB approximation can prove usefull (see below). +</longdescription> +</pkgmetadata> diff --git a/sci-chemistry/pdbmat/pdbmat-3.89.ebuild b/sci-chemistry/pdbmat/pdbmat-3.89.ebuild new file mode 100644 index 000000000000..89445471ef73 --- /dev/null +++ b/sci-chemistry/pdbmat/pdbmat-3.89.ebuild @@ -0,0 +1,29 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Id$ + +EAPI=4 + +inherit cmake-utils fortran-2 + +DESCRIPTION="Calculate Tirion's model from pdb structures" +HOMEPAGE="http://ecole.modelisation.free.fr/modes.html" +SRC_URI="http://ecole.modelisation.free.fr/enm2011.tar.gz -> ${P}.tar.gz" + +SLOT="0" +LICENSE="CeCILL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="examples" + +S="${WORKDIR}"/Source_ENM2011 + +src_prepare() { + cp "${FILESDIR}"/CMakeLists.txt . || die +} + +src_configure() { + mycmakeargs=( + $(cmake-utils_use examples EXAMPLES) + ) + cmake-utils_src_configure +} |