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# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
# $FreeBSD$
PORTNAME= gromacs
PORTVERSION= 4.6.5
PORTREVISION= 2
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
MAINTAINER= ports@FreeBSD.org
COMMENT= Compute molecular dynamics
LICENSE= LGPL21
OPTIONS_DEFINE= ATLAS FLOAT GSL SIMD X11
OPTIONS_DEFAULT= FLOAT GSL X11
OPTIONS_RADIO= MPI
OPTIONS_RADIO_MPI= MPICH OMPI
OPTIONS_SUB= yes
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
FLOAT_DESC= Use single instead of double precision
GSL_DESC= Extra analysis using math/gsl
MPICH_DESC= MPI support using net/mpich2
OMPI_DESC= MPI support using net/openmpi
USES= cmake fortran perl5 pkgconfig shebangfix
SHEBANG_FILES= admin/*.pl scripts/*.pl scripts/*.sh src/gmxlib/selection/*.sh
bash_CMD= ${SH}
CMAKE_ARGS= -DBLAS_LIBRARIES:FILEPATH="${BLAS_LIBS}" \
-DLAPACK_LIBRARIES:FILEPATH="${LAPACK_LIBS}"
USE_LDCONFIG= yes
GSL_LIB_DEPENDS= libgsl.so:${PORTSDIR}/math/gsl
GSL_CMAKE_ON= -DGMX_GSL:BOOL=ON
GSL_CMAKE_OFF= -DGMX_GSL:BOOL=OFF
SIMD_CMAKE_OFF= -DGMX_CPU_ACCELERATION:STRING="None"
X11_USE= XORG=xext,x11
X11_CMAKE_ON= -DGMX_X11:BOOL=ON
X11_CMAKE_OFF= -DGMX_X11:BOOL=OFF
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MATLAS}
LIB_DEPENDS+= libalapack.so:${PORTSDIR}/math/atlas
BLAS_LIBS= ${LOCALBASE}/lib/libcblas.so;${LOCALBASE}/lib/libf77blas.so
LAPACK_LIBS= ${LOCALBASE}/lib/libalapack.so
.else
LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas \
liblapack.so:${PORTSDIR}/math/lapack
BLAS_LIBS= ${LOCALBASE}/lib/libblas.so
LAPACK_LIBS= ${LOCALBASE}/lib/liblapack.so
.endif
.if ${PORT_OPTIONS:MFLOAT}
BUILD_DEPENDS+= fftw3>0:${PORTSDIR}/math/fftw3
LIB_DEPENDS+= libfftw3f.so:${PORTSDIR}/math/fftw3-float
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=OFF
PLIST_SUB+= SUFFIX_D=""
.else
LIB_DEPENDS+= libfftw3.so:${PORTSDIR}/math/fftw3
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=ON
PLIST_SUB+= SUFFIX_D="_d"
.endif
.if ${PORT_OPTIONS:MMPICH} || ${PORT_OPTIONS:MOMPI}
CMAKE_ARGS+= -DGMX_MPI:BOOL=ON \
-DMPI_C_COMPILER:FILEPATH="${MPICC}"
PLIST_SUB+= SUFFIX_MPI="_mpi"
.else
CMAKE_ARGS+= -DGMX_MPI:BOOL=OFF
PLIST_SUB+= SUFFIX_MPI=""
.endif
.if ${PORT_OPTIONS:MMPICH}
BUILD_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
RUN_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
MPICC= ${LOCALBASE}/bin/mpicc
.endif
.if ${PORT_OPTIONS:MOMPI}
BUILD_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
RUN_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
MPICC= ${LOCALBASE}/mpi/openmpi/bin/mpicc
.endif
post-patch:
@${FIND} ${WRKSRC} -name "CMakeLists.txt" | ${XARGS} \
${REINPLACE_CMD} -e \
's|share/man|man| ; \
s|-lpthread|-pthread| ; \
/pkgconfig/s|LIB_INSTALL_DIR}|CMAKE_INSTALL_PREFIX}/libdata|'
@${FIND} ${WRKSRC} -name "GMXRC.*" | ${XARGS} ${REINPLACE_CMD} -e \
's|LDLIB/pkgconfig|LDLIB/../libdata/pkgconfig| ; \
s|LDLIB}/pkgconfig|LDLIB}/../libdata/pkgconfig|'
@${REINPLACE_CMD} -e '/CMAKE_REQUIRED_LIBRARIES/d' \
${WRKSRC}/cmake/gmxTestdlopen.cmake
.include <bsd.port.mk>
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