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|
PORTNAME= namd
DISTVERSION= 2.12
PORTREVISION= 3
CATEGORIES= science
DISTNAME= ${PORTNAME:tu}_${DISTVERSION}_Source
MAINTAINER= yuri@FreeBSD.org
COMMENT= Computer software for molecular dynamics simulation
LICENSE= NAMD_MOLECULAR_DYNAMICS_LICENSE
LICENSE_NAME= NAMD Molecular Dynamics Software
LICENSE_FILE= ${WRKSRC}/license.txt
LICENSE_PERMS= no-auto-accept no-dist-mirror no-pkg-mirror # No redistribution is allowed, commercial use requires a commercial license
ONLY_FOR_ARCHS= amd64 i386
ONLY_FOR_ARCHS_REASON= Not clear if it can be built on other architectures
BROKEN_i386= need to fix the fft library handling
BUILD_DEPENDS= bash:shells/bash \
${LOCALBASE}/include/fftw3.h:math/fftw3
LIB_DEPENDS= libck.so:net/charm \
libfftw3f.so:math/fftw3-float
USES= fortran gmake localbase:ldflags python:build shebangfix tcl
SHEBANG_FILES= config
ARCH_STR= Linux-${ARCH:S/amd64/x86_64/:S/i386/x86/}-g++
ARCH_STR_CHARM= linux${ARCH:S/amd64/64/:S/i386/32/}
PATCH_WRKSRC= ${WRKSRC}
BUILD_WRKSRC= ${WRKSRC}/${ARCH_STR}
CFLAGS+= -D_NO_MALLOC_H -D_NO_ALLOCA_H
CXXFLAGS+= -D_NO_MALLOC_H -D_NO_ALLOCA_H
BINARY_ALIAS= gcc=${CC} g++=${CXX}
PLIST_FILES= bin/flipbinpdb \
bin/flipdcd \
bin/namd2 \
bin/psfgen \
bin/sortreplicas
.include <bsd.port.pre.mk>
.if !exists(${DISTDIR}/${DISTNAME}${EXTRACT_SUFX})
IGNORE= please download the release tarball of the version ${DISTVERSION} (${DISTFILES}) from https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD, put it into ${DISTDIR}, and run 'make' again
.endif
do-configure:
@cd ${WRKSRC} && ${ECHO} "CHARMBASE=${LOCALBASE}" > Make.config
@cd ${WRKSRC} && ./config ${ARCH_STR} --charm-arch multicore-${ARCH_STR_CHARM} ${ARCH:S/amd64/--with-fftw3/:S/${ARCH}//}
@${REINPLACE_CMD} 's|CHARMBASE = .*|CHARMBASE = ${LOCALBASE}|' ${WRKSRC}/Make.charm
@${REINPLACE_CMD} '\
s|FFTDIR=.*|FFTDIR=${LOCALBASE}|; \
s|-lsfftw|-lfft3f|; \
s|-lsrfftw|-lrfft3f|; \
s|TCLDIR=.*|TCLDIR=${LOCALBASE}/include/tcl8.6|; \
s|TCLINCL=.*|TCLINCL=-I${LOCALBASE}/include/tcl8.6|; \
s|TCLLIB=.*|TCLLIB=-L${LOCALBASE}/lib -ltcl86 -lpthread|' \
${WRKSRC}/arch/Linux*
do-install:
.for e in namd2 flipbinpdb flipdcd psfgen sortreplicas
${INSTALL_PROGRAM} ${BUILD_WRKSRC}/${e} ${STAGEDIR}${PREFIX}/bin
.endfor
.include <bsd.port.post.mk>
|
