svn commit: r561586 - in head/science: . shelxle shelxle/files
Yuri Victorovich
yuri at FreeBSD.org
Thu Jan 14 19:14:13 UTC 2021
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 at 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
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