Date: Thu, 14 Jan 2021 19:14:12 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r561586 - in head/science: . shelxle shelxle/files Message-ID: <202101141914.10EJECub011960@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Thu Jan 14 19:14:12 2021 New Revision: 561586 URL: https://svnweb.freebsd.org/changeset/ports/561586 Log: New port: science/shelxle: Graphical user interface for small-molecule structure refinement Added: head/science/shelxle/ head/science/shelxle/Makefile (contents, props changed) head/science/shelxle/distinfo (contents, props changed) head/science/shelxle/files/ head/science/shelxle/files/patch-shelXle.pro (contents, props changed) head/science/shelxle/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Jan 14 19:09:26 2021 (r561585) +++ head/science/Makefile Thu Jan 14 19:14:12 2021 (r561586) @@ -317,6 +317,7 @@ SUBDIR += rubygem-ruby-netcdf SUBDIR += scidavis SUBDIR += segyio + SUBDIR += shelxle SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware Added: head/science/shelxle/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/shelxle/Makefile Thu Jan 14 19:14:12 2021 (r561586) @@ -0,0 +1,26 @@ +# $FreeBSD$ + +PORTNAME= shelxle +DISTVERSION= 1.0.1205 +CATEGORIES= science # chemistry +MASTER_SITES= SF/${PORTNAME}/code/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Graphical user interface for small-molecule structure refinement + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/COPYING + +USES= dos2unix gl qmake qt:5 tar:bz2 +DOS2UNIX_FILES= shelXle.pro +USE_QT= core gui network opengl widgets buildtools_build +USE_GL= gl + +PLIST_FILES= bin/shelxle \ + share/applications/shelxle.desktop \ + share/pixmaps/shelxle.png + +post-patch: + @${FIND} ${WRKSRC} -name "*.cpp" -o -name "*.h" | ${XARGS} ${REINPLACE_CMD} -e 's|NULL|nullptr|g' + +.include <bsd.port.mk> Added: head/science/shelxle/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/shelxle/distinfo Thu Jan 14 19:14:12 2021 (r561586) @@ -0,0 +1,3 @@ +TIMESTAMP = 1610650046 +SHA256 (shelxle-1.0.1205.tar.bz2) = c6c62e1091e02efaa3a5abfbc32da7adc0d92fda63e82656e4966ebe89202383 +SIZE (shelxle-1.0.1205.tar.bz2) = 3232124 Added: head/science/shelxle/files/patch-shelXle.pro ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/shelxle/files/patch-shelXle.pro Thu Jan 14 19:14:12 2021 (r561586) @@ -0,0 +1,22 @@ +--- shelXle.pro.orig 2021-01-14 18:57:12 UTC ++++ shelXle.pro +@@ -11,15 +11,15 @@ win32 { + !mac{ + unix { + TARGET = shelxle +-target.path = /usr/bin ++target.path = $$PREFIX/bin + INSTALLS += target +-data.path = /usr/share/shelxle ++data.path = $$PREFIX/share/shelxle + data.files = help/* + INSTALLS += data +-icon.path = /usr/share/pixmaps ++icon.path = $$PREFIX/share/pixmaps + icon.files = shelxle.png + INSTALLS += icon +-desktop.path = /usr/share/applications ++desktop.path = $$PREFIX/share/applications + desktop.files = shelxle.desktop + INSTALLS += desktop + }} Added: head/science/shelxle/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/shelxle/pkg-descr Thu Jan 14 19:14:12 2021 (r561586) @@ -0,0 +1,13 @@ +ShelXle is a graphical user interface for SHELXL, currently the most widely used +program for small-molecule structure refinement. It combines an editor with +syntax highlighting for the SHELXL-associated .ins (input) and .res (output) +files with an interactive graphical display for visualization of a +three-dimensional structure including the electron density (Fo) and difference +density (Fo-Fc) maps. Special features of ShelXle include intuitive atom +(re-)naming, a strongly coupled editor, structure visualization in various mono +and stereo modes, and a novel way of displaying disorder extending over special +positions. ShelXle is completely compatible with all features of SHELXL and is +written entirely in C++ using the Qt and FFTW libraries. It is available at no +cost for Windows, Linux and Mac-OS X and as source code. + +WWW: https://www.shelxle.org/shelx/eingabe.php
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?202101141914.10EJECub011960>