PKGBUILD


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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>

pkgname=gromacs-plumed
pkgver=5.1
_gromacsver=5.1
_plumedver=2.2.0
pkgrel=1
pkgdesc='GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. (Plumed patched)'
url='http://www.gromacs.org/'
license=("LGPL")
arch=('i686' 'x86_64')
depends=('plumed' 'fftw' 'lesstif' 'perl' 'libxml2' 'libsm' 'libx11')
makedepends=('cmake')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
sha1sums=('1630297e853ff9be0767cf348f86effafb1dc1a9')


export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time
                            #Gromacs will have the ability to read any
                            #trajectory file format that can be read by
                            #VMD installation (e.g. AMBER's DCD format). 
prepare() {
  msg2 "Patching plumed for gromacs"
  cd ${srcdir}/gromacs-${pkgver}
  plumed patch -p -e gromacs-5.1.0 --shared
}

build() {
  mkdir -p ${srcdir}/single

  msg2 "Building the single precision files"
  cd ${srcdir}/single
  cmake ../gromacs-5.1 \
        -DCMAKE_INSTALL_PREFIX=/usr/ \
        -DBUILD_SHARED_LIBS=OFF \
        -DGMX_BUILD_MDRUN_ONLY=ON
  make

#        -DREGRESSIONTEST_DOWNLOAD=ON \
}

check () {
  cd ${srcdir}/single
  make check
}

package() {
  msg2 "Making the single precision executables"
  cd ${srcdir}/single 
  make DESTDIR=${pkgdir} install
  rm -rf ${pkgdir}/usr/share
  rm  ${pkgdir}/usr/bin/gmx-completion-mdrun.bash
  mv  ${pkgdir}/usr/bin/mdrun ${pkgdir}/usr/bin/mdrun_plumed
}