diff options
| -rw-r--r-- | academic/wxmacmolplt/README | 8 | ||||
| -rw-r--r-- | academic/wxmacmolplt/doinsh.sh | 14 | ||||
| -rw-r--r-- | academic/wxmacmolplt/slack-desc | 19 | ||||
| -rw-r--r-- | academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch | 33 | ||||
| -rw-r--r-- | academic/wxmacmolplt/wxmacmolplt.SlackBuild | 93 | ||||
| -rw-r--r-- | academic/wxmacmolplt/wxmacmolplt.info | 8 |
6 files changed, 175 insertions, 0 deletions
diff --git a/academic/wxmacmolplt/README b/academic/wxmacmolplt/README new file mode 100644 index 0000000000000..9f96e6c41c41b --- /dev/null +++ b/academic/wxmacmolplt/README @@ -0,0 +1,8 @@ +The MacMolPlt molecular visualization program + +MacMolPlt is designed to display the input and output of +the GAMESS(US) and PCGAMESS quantum chemistry packages. +It produces animations and/or publication quality output +from a variety of input file formats. + +wxMacMolPlt requres wxGTK built with OpenGL support. diff --git a/academic/wxmacmolplt/doinsh.sh b/academic/wxmacmolplt/doinsh.sh new file mode 100644 index 0000000000000..9830478e8cc75 --- /dev/null +++ b/academic/wxmacmolplt/doinsh.sh @@ -0,0 +1,14 @@ +if [ -x /usr/bin/update-desktop-database ]; then + /usr/bin/update-desktop-database -q usr/share/applications >/dev/null 2>&1 +fi + +if [ -x /usr/bin/update-mime-database ]; then + /usr/bin/update-mime-database usr/share/mime >/dev/null 2>&1 +fi + +if [ -e usr/share/icons/hicolor/icon-theme.cache ]; then + if [ -x /usr/bin/gtk-update-icon-cache ]; then + /usr/bin/gtk-update-icon-cache usr/share/icons/hicolor >/dev/null 2>&1 + fi +fi + diff --git a/academic/wxmacmolplt/slack-desc b/academic/wxmacmolplt/slack-desc new file mode 100644 index 0000000000000..91a0a32b06505 --- /dev/null +++ b/academic/wxmacmolplt/slack-desc @@ -0,0 +1,19 @@ +# HOW TO EDIT THIS FILE: +# The "handy ruler" below makes it easier to edit a package description. Line +# up the first '|' above the ':' following the base package name, and the '|' on +# the right side marks the last column you can put a character in. You must make +# exactly 11 lines for the formatting to be correct. It's also customary to +# leave one space after the ':'. + + |-----handy-ruler------------------------------------------------------| +wxmacmolplt: MacMolPlt (molecular visualization program) +wxmacmolplt: +wxmacmolplt: MacMolPlt is designed to display the input and output of +wxmacmolplt: the GAMESS quantum chemistry package. It produces animations +wxmacmolplt: and/or publication quality output from a variety of input file +wxmacmolplt: formats. +wxmacmolplt: +wxmacmolplt: +wxmacmolplt: +wxmacmolplt: +wxmacmolplt: diff --git a/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch b/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch new file mode 100644 index 0000000000000..6845b0bdaafeb --- /dev/null +++ b/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch @@ -0,0 +1,33 @@ +diff -Nru wxmacmolplt-7.2.1.orig/src/Frame.cpp wxmacmolplt-7.2.1/src/Frame.cpp +--- wxmacmolplt-7.2.1.orig/src/Frame.cpp 2008-04-10 01:04:51.000000000 +0400 ++++ wxmacmolplt-7.2.1/src/Frame.cpp 2009-03-09 10:59:11.000000000 +0300 +@@ -1896,6 +1896,29 @@ + } else tVib = icol; + } + } ++ if (Buffer->LocateKeyWord("RAMAN ACTIVITY:", 15, Buffer->GetFilePos()+132)) { ++ Buffer->GetLine(LineText); ++ LinePos = 16; ++ if ((imode == NumVibs)&&(lVibs->RamanIntensity.empty())) { ++ lVibs->RamanIntensity.reserve(NumModes); ++ } ++ LineLength = strlen(LineText); ++ long tVib = NumVibs; ++ float raman; ++ for (long icol=0; icol<tVib; icol++) { ++ if (LinePos<LineLength) { ++ test = sscanf(&(LineText[LinePos]), "%s%n", &token, &nchar); ++ LinePos += nchar; ++ if (test) { ++ if (token[0] != '*') { ++ test = sscanf(token, "%f", &raman); ++ if (test) ++ lVibs->RamanIntensity.push_back(raman); ++ } else lVibs->RamanIntensity.push_back(10000.0); ++ } else tVib = icol; ++ } else tVib = icol; ++ } ++ } + if (Buffer->LocateKeyWord("DEPOLARIZATION:", 15, Buffer->GetFilePos()+132)) { + Buffer->GetLine(LineText); + LinePos = 16; diff --git a/academic/wxmacmolplt/wxmacmolplt.SlackBuild b/academic/wxmacmolplt/wxmacmolplt.SlackBuild new file mode 100644 index 0000000000000..d1791a0ccb1a8 --- /dev/null +++ b/academic/wxmacmolplt/wxmacmolplt.SlackBuild @@ -0,0 +1,93 @@ +#!/bin/sh + +# Slackware build script for wxmacmolplt + +# Written by Daniil Bratashov <dn2010@gmail.com> + +PRGNAM=wxmacmolplt +VERSION=${VERSION:-7.3} +ARCH=${ARCH:-i486} +BUILD=${BUILD:-1} +TAG=${TAG:-_SBo} + +CWD=$(pwd) +TMP=${TMP:-/tmp/SBo} +PKG=$TMP/package-$PRGNAM +OUTPUT=${OUTPUT:-/tmp} + +if [ "$ARCH" = "i486" ]; then + SLKCFLAGS="-O2 -march=i486 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "i686" ]; then + SLKCFLAGS="-O2 -march=i686 -mtune=i686" + LIBDIRSUFFIX="" +elif [ "$ARCH" = "x86_64" ]; then + SLKCFLAGS="-O2 -fPIC" + LIBDIRSUFFIX="64" +fi + +set -e + +rm -rf $PKG +mkdir -p $TMP $PKG $OUTPUT +cd $TMP +rm -rf $PRGNAM-$VERSION +tar xvf $CWD/$PRGNAM-$VERSION.tar.gz +cd $PRGNAM-$VERSION + +# Fix for PCGAMESS new raman activities format +patch -p1 -E < $CWD/wxmacmolplt-7.2.1-raman.patch + +chown -R root:root . +find . \ + \( -perm 777 -o -perm 775 -o -perm 711 -o -perm 555 -o -perm 511 \) \ + -exec chmod 755 {} \; -o \ + \( -perm 666 -o -perm 664 -o -perm 600 -o -perm 444 -o -perm 440 -o -perm 400 \) \ + -exec chmod 644 {} \; + +CFLAGS="$SLKCFLAGS" \ +CXXFLAGS="$SLKCFLAGS" \ +./configure \ + --without-ming \ + --prefix=/usr \ + --libdir=/usr/lib${LIBDIRSUFFIX} \ + --sysconfdir=/etc \ + --localstatedir=/var \ + --mandir=/usr/man \ + --docdir=/usr/doc/$PRGNAM-$VERSION \ + --build=$ARCH-slackware-linux +#libming support is broken in current version + +make +make install DESTDIR=$PKG + +( cd $PKG + find . | xargs file | grep "executable" | grep ELF | cut -f 1 -d : | \ + xargs strip --strip-unneeded 2> /dev/null || true + find . | xargs file | grep "shared object" | grep ELF | cut -f 1 -d : | \ + xargs strip --strip-unneeded 2> /dev/null +) + +mkdir -p $PKG/usr/share/icons/hicolor/128x128/apps +cp resources/wxmacmolplt.png $PKG/usr/share/icons/hicolor/128x128/apps +mkdir -p $PKG/usr/share/applications +cp resources/wxmacmolplt.desktop $PKG/usr/share/applications + +( cd $PKG/usr/man + find . -type f -exec gzip -9 {} \; + for i in $( find . -type l ) ; do ln -s $( readlink $i ).gz $i.gz ; rm $i ; done +) + +mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION +cp -a \ + AUTHORS LICENSE NEWS README \ + $PKG/usr/doc/$PRGNAM-$VERSION +cat $CWD/$PRGNAM.SlackBuild > $PKG/usr/doc/$PRGNAM-$VERSION/$PRGNAM.SlackBuild +mv $PKG/usr/share/$PRGNAM/MacMolPlt_Manual.html $PKG/usr/doc/$PRGNAM-$VERSION +mv $PKG/usr/share/$PRGNAM/Manual_pages $PKG/usr/doc/$PRGNAM-$VERSION + +mkdir -p $PKG/install +cat $CWD/slack-desc > $PKG/install/slack-desc + +cd $PKG +/sbin/makepkg -l y -c n $OUTPUT/$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.tgz diff --git a/academic/wxmacmolplt/wxmacmolplt.info b/academic/wxmacmolplt/wxmacmolplt.info new file mode 100644 index 0000000000000..bc6e1b8a11677 --- /dev/null +++ b/academic/wxmacmolplt/wxmacmolplt.info @@ -0,0 +1,8 @@ +PRGNAM="wxmacmolplt" +VERSION="7.3" +HOMEPAGE="http://www.scl.ameslab.gov/MacMolPlt/" +DOWNLOAD="http://www.scl.ameslab.gov/MacMolPlt/download/wxmacmolplt-7.3.tar.gz" +MD5SUM="867071582b2eaff49efdf0bfa2094252" +MAINTAINER="Daniil Bratashov" +EMAIL="dn2010@gmail.com" +APPROVED="rworkman" |