diff options
author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-07 00:19:22 +0000 |
---|---|---|
committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-10-07 00:19:22 +0000 |
commit | 377565226d42ee3d4104898e85efa57cf9126df2 (patch) | |
tree | 0f6a776c777618165cdb2629f2b885b2d8f1985a /science/tinker | |
parent | 52e1a26ea3fcf29240bdcbbe8e242c0fec6bcf58 (diff) | |
download | ports-377565226d42ee3d4104898e85efa57cf9126df2.tar.gz ports-377565226d42ee3d4104898e85efa57cf9126df2.zip |
biology/tinker: Update 7.1.3 -> 8.4.4; Move to science/
Port changes:
* Take maintainership
* Implement the 'benchmarks' target, and stop installing benchmarks
* Add USES=gmake
* Update license
* Change MASTER_SITES and WWW to https
* Silence some commands
Notes
Notes:
svn path=/head/; revision=481406
Diffstat (limited to 'science/tinker')
-rw-r--r-- | science/tinker/Makefile | 77 | ||||
-rw-r--r-- | science/tinker/distinfo | 3 | ||||
-rw-r--r-- | science/tinker/files/patch-make_Makefile | 255 | ||||
-rw-r--r-- | science/tinker/files/patch-source_openend.f | 16 | ||||
-rw-r--r-- | science/tinker/files/pkg-message.in | 11 | ||||
-rw-r--r-- | science/tinker/pkg-descr | 16 | ||||
-rw-r--r-- | science/tinker/pkg-plist | 186 |
7 files changed, 564 insertions, 0 deletions
diff --git a/science/tinker/Makefile b/science/tinker/Makefile new file mode 100644 index 000000000000..fefd326efc71 --- /dev/null +++ b/science/tinker/Makefile @@ -0,0 +1,77 @@ +# Created by: Glenn Johnson +# $FreeBSD$ + +PORTNAME= tinker +DISTVERSION= 8.4.4 +CATEGORIES= science +MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= General purpose molecular modelling package + +LICENSE= TINKER +LICENSE_NAME= TINKER license agreement +LICENSE_FILE= ${WRKSRC}/doc/license.pdf +LICENSE_PERMS= auto-accept # internal academic purposes only, no commercial use + +OPTIONS_DEFINE= OPTIMIZED_FFLAGS DOCS EXAMPLES +OPTIMIZED_FFLAGS_DESC= compilation optimizations + +WRKSRC= ${WRKDIR}/${PORTNAME} +BUILD_WRKSRC= ${WRKSRC}/source +INSTALL_WRKSRC= ${WRKSRC}/source + +LIB_DEPENDS= libfftw3.so:math/fftw3 + +USES= fortran gmake +MAKE_ENV= HAVE_G2C=yes +MAKE_ARGS= RANLIB=ranlib BINDIR=${STAGEDIR}${PREFIX}/bin +MAKEFILE= ${WRKSRC}/make/Makefile +EXTRACT_AFTER_ARGS=--exclude fftw --exclude windows --exclude macosx + +SUB_FILES= pkg-message + +BINARY_ALIAS= gfortran=gfortran${GCC_DEFAULT} + +PORTDOCS= * +PORTEXAMPLES= * + +.include <bsd.port.options.mk> + +.if ${PORT_OPTIONS:MOPTIMIZED_FFLAGS} +FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations +.if (${ARCH} == "i386") +FFLAGS+= -mfancy-math-387 -malign-double +.endif # i386 +.endif + +post-extract: + @${RM} ${BUILD_WRKSRC}/*.c + @${RM} ${WRKSRC}/other/eopbend.orig + +post-patch: + @${REINPLACE_CMD} -i '' 's|\.\./bin/|${STAGEDIR}${PREFIX}/bin/|' ${BUILD_WRKSRC}/../bench/bench*.run + +post-install: + @${MKDIR} ${STAGEDIR}${DATADIR} + @${MKDIR} ${STAGEDIR}${DATADIR}/params + cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params + @${MKDIR} ${STAGEDIR}${DATADIR}/test + cd ${WRKSRC}/test && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/test + +post-install-DOCS-on: + @${MKDIR} ${STAGEDIR}${DOCSDIR} + cd ${WRKSRC}/doc && ${INSTALL_DATA} 0README *.pdf ${STAGEDIR}${DOCSDIR} + +post-install-EXAMPLES-on: + @${MKDIR} ${STAGEDIR}${EXAMPLESDIR} + cd ${WRKSRC}/example && ${INSTALL_DATA} \ + 0README *.make *.dyn *.int *.frac *.key *.seq *.pdb *.xyz \ + ${STAGEDIR}${EXAMPLESDIR} + +benchmarks: stage +.for n in 1 2 3 4 5 6 7 8 9 + @cd ${BUILD_WRKSRC}/../bench && ./bench${n}.run +.endfor + +.include <bsd.port.mk> diff --git a/science/tinker/distinfo b/science/tinker/distinfo new file mode 100644 index 000000000000..d20c59c39ccc --- /dev/null +++ b/science/tinker/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1538861663 +SHA256 (tinker-8.4.4.tar.gz) = c263298383bcd5a72f281d25640f7be2e9c465e08c1a61c3c3de59b6bb828da6 +SIZE (tinker-8.4.4.tar.gz) = 35549655 diff --git a/science/tinker/files/patch-make_Makefile b/science/tinker/files/patch-make_Makefile new file mode 100644 index 000000000000..3e9f9d05450e --- /dev/null +++ b/science/tinker/files/patch-make_Makefile @@ -0,0 +1,255 @@ +--- make/Makefile.orig 2018-10-06 22:01:02 UTC ++++ make/Makefile +@@ -754,130 +754,130 @@ listing: + cat *.f *.c > tinker.txt + + rename_bin: +- mv alchemy.x $(BINDIR)/alchemy +- mv analyze.x $(BINDIR)/analyze +- mv anneal.x $(BINDIR)/anneal +- mv archive.x $(BINDIR)/archive +- mv bar.x $(BINDIR)/bar +- mv correlate.x $(BINDIR)/correlate +- mv crystal.x $(BINDIR)/crystal +- mv diffuse.x $(BINDIR)/diffuse +- mv distgeom.x $(BINDIR)/distgeom +- mv document.x $(BINDIR)/document +- mv dynamic.x $(BINDIR)/dynamic +- mv gda.x $(BINDIR)/gda +- mv intedit.x $(BINDIR)/intedit +- mv intxyz.x $(BINDIR)/intxyz +- mv minimize.x $(BINDIR)/minimize +- mv minirot.x $(BINDIR)/minirot +- mv minrigid.x $(BINDIR)/minrigid +- mv mol2xyz.x $(BINDIR)/mol2xyz +- mv molxyz.x $(BINDIR)/molxyz +- mv monte.x $(BINDIR)/monte +- mv newton.x $(BINDIR)/newton +- mv newtrot.x $(BINDIR)/newtrot +- mv nucleic.x $(BINDIR)/nucleic +- mv optimize.x $(BINDIR)/optimize +- mv optirot.x $(BINDIR)/optirot +- mv optrigid.x $(BINDIR)/optrigid +- mv path.x $(BINDIR)/path +- mv pdbxyz.x $(BINDIR)/pdbxyz +- mv polarize.x $(BINDIR)/polarize +- mv poledit.x $(BINDIR)/poledit +- mv potential.x $(BINDIR)/potential +- mv prmedit.x $(BINDIR)/prmedit +- mv protein.x $(BINDIR)/protein +- mv pss.x $(BINDIR)/pss +- mv pssrigid.x $(BINDIR)/pssrigid +- mv pssrot.x $(BINDIR)/pssrot +- mv radial.x $(BINDIR)/radial +- mv saddle.x $(BINDIR)/saddle +- mv scan.x $(BINDIR)/scan +- mv sniffer.x $(BINDIR)/sniffer +- mv spacefill.x $(BINDIR)/spacefill +- mv spectrum.x $(BINDIR)/spectrum +- mv superpose.x $(BINDIR)/superpose +- mv testgrad.x $(BINDIR)/testgrad +- mv testhess.x $(BINDIR)/testhess +- mv testpair.x $(BINDIR)/testpair +- mv testpol.x $(BINDIR)/testpol +- mv testrot.x $(BINDIR)/testrot +- mv timer.x $(BINDIR)/timer +- mv timerot.x $(BINDIR)/timerot +- mv torsfit.x $(BINDIR)/torsfit +- mv valence.x $(BINDIR)/valence +- mv vibbig.x $(BINDIR)/vibbig +- mv vibrate.x $(BINDIR)/vibrate +- mv vibrot.x $(BINDIR)/vibrot +- mv xtalfit.x $(BINDIR)/xtalfit +- mv xtalmin.x $(BINDIR)/xtalmin +- mv xyzedit.x $(BINDIR)/xyzedit +- mv xyzint.x $(BINDIR)/xyzint +- mv xyzmol2.x $(BINDIR)/xyzmol2 +- mv xyzpdb.x $(BINDIR)/xyzpdb ++ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy ++ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze ++ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal ++ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive ++ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar ++ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate ++ ${BSD_INSTALL_PROGRAM} crystal.x $(BINDIR)/crystal ++ ${BSD_INSTALL_PROGRAM} diffuse.x $(BINDIR)/diffuse ++ ${BSD_INSTALL_PROGRAM} distgeom.x $(BINDIR)/distgeom ++ ${BSD_INSTALL_PROGRAM} document.x $(BINDIR)/document ++ ${BSD_INSTALL_PROGRAM} dynamic.x $(BINDIR)/dynamic ++ ${BSD_INSTALL_PROGRAM} gda.x $(BINDIR)/gda ++ ${BSD_INSTALL_PROGRAM} intedit.x $(BINDIR)/intedit ++ ${BSD_INSTALL_PROGRAM} intxyz.x $(BINDIR)/intxyz ++ ${BSD_INSTALL_PROGRAM} minimize.x $(BINDIR)/minimize ++ ${BSD_INSTALL_PROGRAM} minirot.x $(BINDIR)/minirot ++ ${BSD_INSTALL_PROGRAM} minrigid.x $(BINDIR)/minrigid ++ ${BSD_INSTALL_PROGRAM} mol2xyz.x $(BINDIR)/mol2xyz ++ ${BSD_INSTALL_PROGRAM} molxyz.x $(BINDIR)/molxyz ++ ${BSD_INSTALL_PROGRAM} monte.x $(BINDIR)/monte ++ ${BSD_INSTALL_PROGRAM} newton.x $(BINDIR)/newton ++ ${BSD_INSTALL_PROGRAM} newtrot.x $(BINDIR)/newtrot ++ ${BSD_INSTALL_PROGRAM} nucleic.x $(BINDIR)/nucleic ++ ${BSD_INSTALL_PROGRAM} optimize.x $(BINDIR)/optimize ++ ${BSD_INSTALL_PROGRAM} optirot.x $(BINDIR)/optirot ++ ${BSD_INSTALL_PROGRAM} optrigid.x $(BINDIR)/optrigid ++ ${BSD_INSTALL_PROGRAM} path.x $(BINDIR)/path ++ ${BSD_INSTALL_PROGRAM} pdbxyz.x $(BINDIR)/pdbxyz ++ ${BSD_INSTALL_PROGRAM} polarize.x $(BINDIR)/polarize ++ ${BSD_INSTALL_PROGRAM} poledit.x $(BINDIR)/poledit ++ ${BSD_INSTALL_PROGRAM} potential.x $(BINDIR)/potential ++ ${BSD_INSTALL_PROGRAM} prmedit.x $(BINDIR)/prmedit ++ ${BSD_INSTALL_PROGRAM} protein.x $(BINDIR)/protein ++ ${BSD_INSTALL_PROGRAM} pss.x $(BINDIR)/pss ++ ${BSD_INSTALL_PROGRAM} pssrigid.x $(BINDIR)/pssrigid ++ ${BSD_INSTALL_PROGRAM} pssrot.x $(BINDIR)/pssrot ++ ${BSD_INSTALL_PROGRAM} radial.x $(BINDIR)/radial ++ ${BSD_INSTALL_PROGRAM} saddle.x $(BINDIR)/saddle ++ ${BSD_INSTALL_PROGRAM} scan.x $(BINDIR)/scan ++ ${BSD_INSTALL_PROGRAM} sniffer.x $(BINDIR)/sniffer ++ ${BSD_INSTALL_PROGRAM} spacefill.x $(BINDIR)/spacefill ++ ${BSD_INSTALL_PROGRAM} spectrum.x $(BINDIR)/spectrum ++ ${BSD_INSTALL_PROGRAM} superpose.x $(BINDIR)/superpose ++ ${BSD_INSTALL_PROGRAM} testgrad.x $(BINDIR)/testgrad ++ ${BSD_INSTALL_PROGRAM} testhess.x $(BINDIR)/testhess ++ ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair ++ ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol ++ ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot ++ ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer ++ ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot ++ ${BSD_INSTALL_PROGRAM} torsfit.x $(BINDIR)/torsfit ++ ${BSD_INSTALL_PROGRAM} valence.x $(BINDIR)/valence ++ ${BSD_INSTALL_PROGRAM} vibbig.x $(BINDIR)/vibbig ++ ${BSD_INSTALL_PROGRAM} vibrate.x $(BINDIR)/vibrate ++ ${BSD_INSTALL_PROGRAM} vibrot.x $(BINDIR)/vibrot ++ ${BSD_INSTALL_PROGRAM} xtalfit.x $(BINDIR)/xtalfit ++ ${BSD_INSTALL_PROGRAM} xtalmin.x $(BINDIR)/xtalmin ++ ${BSD_INSTALL_PROGRAM} xyzedit.x $(BINDIR)/xyzedit ++ ${BSD_INSTALL_PROGRAM} xyzint.x $(BINDIR)/xyzint ++ ${BSD_INSTALL_PROGRAM} xyzmol2.x $(BINDIR)/xyzmol2 ++ ${BSD_INSTALL_PROGRAM} xyzpdb.x $(BINDIR)/xyzpdb + + rename_exe: +- mv alchemy.x $(BINDIR)/alchemy.exe +- mv analyze.x $(BINDIR)/analyze.exe +- mv anneal.x $(BINDIR)/anneal.exe +- mv archive.x $(BINDIR)/archive.exe +- mv bar.x $(BINDIR)/bar.exe +- mv correlate.x $(BINDIR)/correlate.exe +- mv crystal.x $(BINDIR)/crystal.exe +- mv diffuse.x $(BINDIR)/diffuse.exe +- mv distgeom.x $(BINDIR)/distgeom.exe +- mv document.x $(BINDIR)/document.exe +- mv dynamic.x $(BINDIR)/dynamic.exe +- mv gda.x $(BINDIR)/gda.exe +- mv intedit.x $(BINDIR)/intedit.exe +- mv intxyz.x $(BINDIR)/intxyz.exe +- mv minimize.x $(BINDIR)/minimize.exe +- mv minirot.x $(BINDIR)/minirot.exe +- mv minrigid.x $(BINDIR)/minrigid.exe +- mv mol2xyz.x $(BINDIR)/mol2xyz.exe +- mv molxyz.x $(BINDIR)/molxyz.exe +- mv monte.x $(BINDIR)/monte.exe +- mv newton.x $(BINDIR)/newton.exe +- mv newtrot.x $(BINDIR)/newtrot.exe +- mv nucleic.x $(BINDIR)/nucleic.exe +- mv optimize.x $(BINDIR)/optimize.exe +- mv optirot.x $(BINDIR)/optirot.exe +- mv optrigid.x $(BINDIR)/optrigid.exe +- mv path.x $(BINDIR)/path.exe +- mv pdbxyz.x $(BINDIR)/pdbxyz.exe +- mv polarize.x $(BINDIR)/polarize.exe +- mv poledit.x $(BINDIR)/poledit.exe +- mv potential.x $(BINDIR)/potential.exe +- mv prmedit.x $(BINDIR)/prmedit.exe +- mv protein.x $(BINDIR)/protein.exe +- mv pss.x $(BINDIR)/pss.exe +- mv pssrigid.x $(BINDIR)/pssrigid.exe +- mv pssrot.x $(BINDIR)/pssrot.exe +- mv radial.x $(BINDIR)/radial.exe +- mv saddle.x $(BINDIR)/saddle.exe +- mv scan.x $(BINDIR)/scan.exe +- mv sniffer.x $(BINDIR)/sniffer.exe +- mv spacefill.x $(BINDIR)/spacefill.exe +- mv spectrum.x $(BINDIR)/spectrum.exe +- mv superpose.x $(BINDIR)/superpose.exe +- mv testgrad.x $(BINDIR)/testgrad.exe +- mv testhess.x $(BINDIR)/testhess.exe +- mv testpair.x $(BINDIR)/testpair.exe +- mv testpol.x $(BINDIR)/testpol.exe +- mv testrot.x $(BINDIR)/testrot.exe +- mv timer.x $(BINDIR)/timer.exe +- mv timerot.x $(BINDIR)/timerot.exe +- mv torsfit.x $(BINDIR)/torsfit.exe +- mv valence.x $(BINDIR)/valence.exe +- mv vibbig.x $(BINDIR)/vibbig.exe +- mv vibrate.x $(BINDIR)/vibrate.exe +- mv vibrot.x $(BINDIR)/vibrot.exe +- mv xtalfit.x $(BINDIR)/xtalfit.exe +- mv xtalmin.x $(BINDIR)/xtalmin.exe +- mv xyzedit.x $(BINDIR)/xyzedit.exe +- mv xyzint.x $(BINDIR)/xyzint.exe +- mv xyzmol2.x $(BINDIR)/xyzmol2.exe +- mv xyzpdb.x $(BINDIR)/xyzpdb.exe ++ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy.exe ++ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze.exe ++ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal.exe ++ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive.exe ++ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar.exe ++ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate.exe ++ ${BSD_INSTALL_PROGRAM} crystal.x $(BINDIR)/crystal.exe ++ ${BSD_INSTALL_PROGRAM} diffuse.x $(BINDIR)/diffuse.exe ++ ${BSD_INSTALL_PROGRAM} distgeom.x $(BINDIR)/distgeom.exe ++ ${BSD_INSTALL_PROGRAM} document.x $(BINDIR)/document.exe ++ ${BSD_INSTALL_PROGRAM} dynamic.x $(BINDIR)/dynamic.exe ++ ${BSD_INSTALL_PROGRAM} gda.x $(BINDIR)/gda.exe ++ ${BSD_INSTALL_PROGRAM} intedit.x $(BINDIR)/intedit.exe ++ ${BSD_INSTALL_PROGRAM} intxyz.x $(BINDIR)/intxyz.exe ++ ${BSD_INSTALL_PROGRAM} minimize.x $(BINDIR)/minimize.exe ++ ${BSD_INSTALL_PROGRAM} minirot.x $(BINDIR)/minirot.exe ++ ${BSD_INSTALL_PROGRAM} minrigid.x $(BINDIR)/minrigid.exe ++ ${BSD_INSTALL_PROGRAM} mol2xyz.x $(BINDIR)/mol2xyz.exe ++ ${BSD_INSTALL_PROGRAM} molxyz.x $(BINDIR)/molxyz.exe ++ ${BSD_INSTALL_PROGRAM} monte.x $(BINDIR)/monte.exe ++ ${BSD_INSTALL_PROGRAM} newton.x $(BINDIR)/newton.exe ++ ${BSD_INSTALL_PROGRAM} newtrot.x $(BINDIR)/newtrot.exe ++ ${BSD_INSTALL_PROGRAM} nucleic.x $(BINDIR)/nucleic.exe ++ ${BSD_INSTALL_PROGRAM} optimize.x $(BINDIR)/optimize.exe ++ ${BSD_INSTALL_PROGRAM} optirot.x $(BINDIR)/optirot.exe ++ ${BSD_INSTALL_PROGRAM} optrigid.x $(BINDIR)/optrigid.exe ++ ${BSD_INSTALL_PROGRAM} path.x $(BINDIR)/path.exe ++ ${BSD_INSTALL_PROGRAM} pdbxyz.x $(BINDIR)/pdbxyz.exe ++ ${BSD_INSTALL_PROGRAM} polarize.x $(BINDIR)/polarize.exe ++ ${BSD_INSTALL_PROGRAM} poledit.x $(BINDIR)/poledit.exe ++ ${BSD_INSTALL_PROGRAM} potential.x $(BINDIR)/potential.exe ++ ${BSD_INSTALL_PROGRAM} prmedit.x $(BINDIR)/prmedit.exe ++ ${BSD_INSTALL_PROGRAM} protein.x $(BINDIR)/protein.exe ++ ${BSD_INSTALL_PROGRAM} pss.x $(BINDIR)/pss.exe ++ ${BSD_INSTALL_PROGRAM} pssrigid.x $(BINDIR)/pssrigid.exe ++ ${BSD_INSTALL_PROGRAM} pssrot.x $(BINDIR)/pssrot.exe ++ ${BSD_INSTALL_PROGRAM} radial.x $(BINDIR)/radial.exe ++ ${BSD_INSTALL_PROGRAM} saddle.x $(BINDIR)/saddle.exe ++ ${BSD_INSTALL_PROGRAM} scan.x $(BINDIR)/scan.exe ++ ${BSD_INSTALL_PROGRAM} sniffer.x $(BINDIR)/sniffer.exe ++ ${BSD_INSTALL_PROGRAM} spacefill.x $(BINDIR)/spacefill.exe ++ ${BSD_INSTALL_PROGRAM} spectrum.x $(BINDIR)/spectrum.exe ++ ${BSD_INSTALL_PROGRAM} superpose.x $(BINDIR)/superpose.exe ++ ${BSD_INSTALL_PROGRAM} testgrad.x $(BINDIR)/testgrad.exe ++ ${BSD_INSTALL_PROGRAM} testhess.x $(BINDIR)/testhess.exe ++ ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair.exe ++ ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol.exe ++ ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot.exe ++ ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer.exe ++ ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot.exe ++ ${BSD_INSTALL_PROGRAM} torsfit.x $(BINDIR)/torsfit.exe ++ ${BSD_INSTALL_PROGRAM} valence.x $(BINDIR)/valence.exe ++ ${BSD_INSTALL_PROGRAM} vibbig.x $(BINDIR)/vibbig.exe ++ ${BSD_INSTALL_PROGRAM} vibrate.x $(BINDIR)/vibrate.exe ++ ${BSD_INSTALL_PROGRAM} vibrot.x $(BINDIR)/vibrot.exe ++ ${BSD_INSTALL_PROGRAM} xtalfit.x $(BINDIR)/xtalfit.exe ++ ${BSD_INSTALL_PROGRAM} xtalmin.x $(BINDIR)/xtalmin.exe ++ ${BSD_INSTALL_PROGRAM} xyzedit.x $(BINDIR)/xyzedit.exe ++ ${BSD_INSTALL_PROGRAM} xyzint.x $(BINDIR)/xyzint.exe ++ ${BSD_INSTALL_PROGRAM} xyzmol2.x $(BINDIR)/xyzmol2.exe ++ ${BSD_INSTALL_PROGRAM} xyzpdb.x $(BINDIR)/xyzpdb.exe + + remove_links: + rm -f $(LINKDIR)/alchemy diff --git a/science/tinker/files/patch-source_openend.f b/science/tinker/files/patch-source_openend.f new file mode 100644 index 000000000000..cecce208672f --- /dev/null +++ b/science/tinker/files/patch-source_openend.f @@ -0,0 +1,16 @@ +--- source/openend.f.orig Fri Apr 18 13:31:51 2003 ++++ source/openend.f Mon Jul 21 13:36:11 2003 +@@ -29,11 +29,11 @@ + c + c standard Fortran 90, unavailable in some Fortran 77 compilers + c +- open (unit=iunit,file=name,status='old',position='append') ++c open (unit=iunit,file=name,status='old',position='append') + c + c common extension supported by many Fortran 77 compilers + c +-c open (unit=iunit,file=name,status='old',access='append') ++ open (unit=iunit,file=name,status='old',access='append') + c + c some Fortran 77 compilers open files for append by default + c diff --git a/science/tinker/files/pkg-message.in b/science/tinker/files/pkg-message.in new file mode 100644 index 000000000000..58158ef0e8ac --- /dev/null +++ b/science/tinker/files/pkg-message.in @@ -0,0 +1,11 @@ +********************************************************** + The author requests that you return a license form + to him if you find Tinker to be useful. + + See %%PREFIX%%/share/licenses for license forms. + + The name of TINKER's 'analyze' program has been changed + to 'analyze_t' during installation to allow for use on + systems where the very common hunspell package is + installed as well. +********************************************************** diff --git a/science/tinker/pkg-descr b/science/tinker/pkg-descr new file mode 100644 index 000000000000..0f2cc29dedd0 --- /dev/null +++ b/science/tinker/pkg-descr @@ -0,0 +1,16 @@ +Tinker is a set of small programs for doing general purpose molecular +modeling calculations. Tools are included for energy minimizations, +geometry calculations, simulated annealing, molecular dynamics, and +molecular analysis calculations. Tools for converting coordinate sets +are also provided. Tinker employs several force fields and minimization +techniques. + +This port sets the maxatm value to 2500 atoms. This should be +sufficient for most molecular systems. Should you need to work with +larger systems you can set the maxatm parameter in the sizes.i file +located in the tinker/source directory and recompile. Note that if it +is set too large that tinker programs will abort and core dump. + +For more information about Tinker see: + +WWW: https://dasher.wustl.edu/tinker/ diff --git a/science/tinker/pkg-plist b/science/tinker/pkg-plist new file mode 100644 index 000000000000..37d34dca21b1 --- /dev/null +++ b/science/tinker/pkg-plist @@ -0,0 +1,186 @@ +bin/alchemy +bin/analyze +bin/anneal +bin/archive +bin/bar +bin/correlate +bin/crystal +bin/diffuse +bin/distgeom +bin/document +bin/dynamic +bin/gda +bin/intedit +bin/intxyz +bin/minimize +bin/minirot +bin/minrigid +bin/mol2xyz +bin/molxyz +bin/monte +bin/newton +bin/newtrot +bin/nucleic +bin/optimize +bin/optirot +bin/optrigid +bin/path +bin/pdbxyz +bin/polarize +bin/poledit +bin/potential +bin/prmedit +bin/protein +bin/pss +bin/pssrigid +bin/pssrot +bin/radial +bin/saddle +bin/scan +bin/sniffer +bin/spacefill +bin/spectrum +bin/superpose +bin/testgrad +bin/testhess +bin/testpair +bin/testpol +bin/testrot +bin/timer +bin/timerot +bin/torsfit +bin/valence +bin/vibbig +bin/vibrate +bin/vibrot +bin/xtalfit +bin/xtalmin +bin/xyzedit +bin/xyzint +bin/xyzmol2 +bin/xyzpdb +%%DATADIR%%/params/0README +%%DATADIR%%/params/amber94.prm +%%DATADIR%%/params/amber96.prm +%%DATADIR%%/params/amber98.prm +%%DATADIR%%/params/amber99.prm +%%DATADIR%%/params/amber99sb.prm +%%DATADIR%%/params/amoeba04.prm +%%DATADIR%%/params/amoeba09.prm +%%DATADIR%%/params/amoebabio09.prm +%%DATADIR%%/params/amoebabio18.prm +%%DATADIR%%/params/amoebanuc17.prm +%%DATADIR%%/params/amoebapro04.prm +%%DATADIR%%/params/amoebapro13.prm +%%DATADIR%%/params/charmm19.prm +%%DATADIR%%/params/charmm22.prm +%%DATADIR%%/params/charmm22cmap.prm +%%DATADIR%%/params/dang.prm +%%DATADIR%%/params/hoch.prm +%%DATADIR%%/params/iwater.prm +%%DATADIR%%/params/mm2.prm +%%DATADIR%%/params/mm3.prm +%%DATADIR%%/params/mm3pro.prm +%%DATADIR%%/params/mmff.prm +%%DATADIR%%/params/oplsaa.prm +%%DATADIR%%/params/oplsaal.prm +%%DATADIR%%/params/oplsua.prm +%%DATADIR%%/params/smoothaa.prm +%%DATADIR%%/params/smoothua.prm +%%DATADIR%%/params/tiny.prm +%%DATADIR%%/params/water03.prm +%%DATADIR%%/params/water14.prm +%%DATADIR%%/test/0README +%%DATADIR%%/test/anion.dat +%%DATADIR%%/test/anion.dyn0 +%%DATADIR%%/test/anion.key +%%DATADIR%%/test/anion.log +%%DATADIR%%/test/anion.run +%%DATADIR%%/test/anion.xyz +%%DATADIR%%/test/argon.1st +%%DATADIR%%/test/argon.key +%%DATADIR%%/test/argon.log +%%DATADIR%%/test/argon.run +%%DATADIR%%/test/cluster.dat +%%DATADIR%%/test/cluster.key +%%DATADIR%%/test/cluster.log +%%DATADIR%%/test/cluster.run +%%DATADIR%%/test/cluster.xyz +%%DATADIR%%/test/crambin.key +%%DATADIR%%/test/crambin.log +%%DATADIR%%/test/crambin.pdb +%%DATADIR%%/test/crambin.run +%%DATADIR%%/test/cyclohex.boat +%%DATADIR%%/test/cyclohex.chair +%%DATADIR%%/test/cyclohex.key +%%DATADIR%%/test/cyclohex.log +%%DATADIR%%/test/cyclohex.run +%%DATADIR%%/test/dhfr.dyn +%%DATADIR%%/test/dhfr.key +%%DATADIR%%/test/dhfr.log +%%DATADIR%%/test/dhfr.run +%%DATADIR%%/test/dhfr.xyz +%%DATADIR%%/test/dialanine.key +%%DATADIR%%/test/dialanine.log +%%DATADIR%%/test/dialanine.run +%%DATADIR%%/test/dialanine.xyz +%%DATADIR%%/test/enkephalin.dat +%%DATADIR%%/test/enkephalin.key +%%DATADIR%%/test/enkephalin.log +%%DATADIR%%/test/enkephalin.run +%%DATADIR%%/test/ethanol.000 +%%DATADIR%%/test/ethanol.020 +%%DATADIR%%/test/ethanol.040 +%%DATADIR%%/test/ethanol.060 +%%DATADIR%%/test/ethanol.080 +%%DATADIR%%/test/ethanol.100 +%%DATADIR%%/test/ethanol.120 +%%DATADIR%%/test/ethanol.140 +%%DATADIR%%/test/ethanol.160 +%%DATADIR%%/test/ethanol.180 +%%DATADIR%%/test/ethanol.dat +%%DATADIR%%/test/ethanol.key +%%DATADIR%%/test/ethanol.log +%%DATADIR%%/test/ethanol.run +%%DATADIR%%/test/ethanol.xyz +%%DATADIR%%/test/formamide.cell +%%DATADIR%%/test/formamide.dat +%%DATADIR%%/test/formamide.key +%%DATADIR%%/test/formamide.log +%%DATADIR%%/test/formamide.run +%%DATADIR%%/test/gpcr.blk +%%DATADIR%%/test/gpcr.key +%%DATADIR%%/test/gpcr.log +%%DATADIR%%/test/gpcr.run +%%DATADIR%%/test/gpcr.xyz +%%DATADIR%%/test/helix.1st +%%DATADIR%%/test/helix.key +%%DATADIR%%/test/helix.log +%%DATADIR%%/test/helix.run +%%DATADIR%%/test/ice.key +%%DATADIR%%/test/ice.log +%%DATADIR%%/test/ice.run +%%DATADIR%%/test/ice.xyz +%%DATADIR%%/test/ifabp.dat +%%DATADIR%%/test/ifabp.key +%%DATADIR%%/test/ifabp.log +%%DATADIR%%/test/ifabp.run +%%DATADIR%%/test/ifabp.xyz +%%DATADIR%%/test/nitrogen.arc +%%DATADIR%%/test/nitrogen.key +%%DATADIR%%/test/nitrogen.log +%%DATADIR%%/test/nitrogen.run +%%DATADIR%%/test/nitrogen.xyz +%%DATADIR%%/test/salt.cell +%%DATADIR%%/test/salt.key +%%DATADIR%%/test/salt.log +%%DATADIR%%/test/salt.run +%%DATADIR%%/test/tetraala.dat +%%DATADIR%%/test/tetraala.key +%%DATADIR%%/test/tetraala.log +%%DATADIR%%/test/tetraala.run +%%DATADIR%%/test/water.key +%%DATADIR%%/test/water.log +%%DATADIR%%/test/water.pot +%%DATADIR%%/test/water.run +%%DATADIR%%/test/water.xyz |