From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-mathematics/diagrtb/Manifest | 6 ++++++ sci-mathematics/diagrtb/diagrtb-2.64.ebuild | 32 ++++++++++++++++++++++++++++ sci-mathematics/diagrtb/files/CMakeLists.txt | 13 +++++++++++ sci-mathematics/diagrtb/metadata.xml | 27 +++++++++++++++++++++++ 4 files changed, 78 insertions(+) create mode 100644 sci-mathematics/diagrtb/Manifest create mode 100644 sci-mathematics/diagrtb/diagrtb-2.64.ebuild create mode 100644 sci-mathematics/diagrtb/files/CMakeLists.txt create mode 100644 sci-mathematics/diagrtb/metadata.xml (limited to 'sci-mathematics/diagrtb') diff --git a/sci-mathematics/diagrtb/Manifest b/sci-mathematics/diagrtb/Manifest new file mode 100644 index 000000000000..d9f0ce56de60 --- /dev/null +++ b/sci-mathematics/diagrtb/Manifest @@ -0,0 +1,6 @@ +AUX CMakeLists.txt 364 SHA256 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868e64815be28cc00c952f682e31dd07a6fa2d244a97ab15805be62ad288531284da74aeb4525210477c00952ebe039de503af572ecd1aad0ceef7160a0578fd WHIRLPOOL a5471336efaf972e04b0d8e0347d5100d5b902894ef70a17ca389c8e048f7c7d33704c22b241652d729979701eaf019a375d7182187dbe4c2df3e8872669151b diff --git a/sci-mathematics/diagrtb/diagrtb-2.64.ebuild b/sci-mathematics/diagrtb/diagrtb-2.64.ebuild new file mode 100644 index 000000000000..7d68ff7897a9 --- /dev/null +++ b/sci-mathematics/diagrtb/diagrtb-2.64.ebuild @@ -0,0 +1,32 @@ +# Copyright 1999-2017 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=6 + +inherit cmake-utils fortran-2 + +DESCRIPTION="Calculation of some eigenvectors of a large real, symmetrical, matrix" +HOMEPAGE="http://ecole.modelisation.free.fr/modes.html" +SRC_URI="http://ecole.modelisation.free.fr/rtb2011.tar.gz -> ${P}.tar.gz" + +LICENSE="all-rights-reserved" +SLOT="0" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="examples" +RESTRICT="mirror bindist" + +S="${WORKDIR}"/Source_RTB2011 + +src_prepare() { + cp "${FILESDIR}"/CMakeLists.txt . || die + + cmake-utils_src_prepare +} + +src_configure() { + local mycmakeargs=( + -DEXAMPLES=$(usex examples) + ) + + cmake-utils_src_configure +} diff --git a/sci-mathematics/diagrtb/files/CMakeLists.txt b/sci-mathematics/diagrtb/files/CMakeLists.txt new file mode 100644 index 000000000000..d1eb6c62f09f --- /dev/null +++ b/sci-mathematics/diagrtb/files/CMakeLists.txt @@ -0,0 +1,13 @@ +cmake_minimum_required (VERSION 2.6) +project (DIAGRTB Fortran) + +option (EXAMPLES "Instal additional example files" OFF) + +add_executable(diagrtb diagrtb.f) + +install (TARGETS diagrtb DESTINATION bin) +install (FILES diagrtb.README DESTINATION share/doc/diagrtb) + +if ( EXAMPLES ) + install (DIRECTORY ../Try_RTB2011 DESTINATION share/diagrtb/examples) +endif (EXAMPLES) diff --git a/sci-mathematics/diagrtb/metadata.xml b/sci-mathematics/diagrtb/metadata.xml new file mode 100644 index 000000000000..a8d5288c5ad0 --- /dev/null +++ b/sci-mathematics/diagrtb/metadata.xml @@ -0,0 +1,27 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + +A fortran program for the calculation of some eigenvectors of a large real, +symmetrical, matrix. +If the matrix was obtained, for instance, with the PDBMAT program, these +eigenvectors correspond to the low-frequency normal modes (i.e., mostly +those with a collective character) of the system. Note that in the case of +proteins, low-frequency normal modes thus obtained are found to be very close +to those obtained with standard, much more realistic (e.g., all atoms with +empirical force fields), models. + +The method used rests upon the RTB approximation (standing for +Rotations-Translations-of-Blocks). Within the frame of this approximation, +blocks of n (n=1,2,...) consecutive monomers (amino-acid residues) are +assumed to behave like rigid bodies. + +Requirements: a matrix in the "i j non-zero-ij-matrix-element" format. +A file with the coordinates of the system, in the PDB or "x y z mass +block-number" format. + + -- cgit v1.2.3