biology/tinker: 6.2.6 -> 7.0.1

PR: 196376 Submitted by: Nikola Kolev <koue@chaosophia.net>
svn path=/head/; revision=376238
2015-01-04 15:21:12 +00:00 · 2015-01-04 15:21:12 +00:00 · b1d45090b4 · 2021-03-31 03:12:20 +00:00
commit b1d45090b4
parent cef8f1f082
6 changed files with 94 additions and 65 deletions
--- a/biology/tinker/Makefile
+++ b/biology/tinker/Makefile
@ -2,8 +2,7 @@
 # $FreeBSD$

 PORTNAME=	tinker
-PORTVERSION=	6.2.6
-PORTREVISION=	6
+PORTVERSION=	7.0.1
 CATEGORIES=	biology
 MASTER_SITES=	http://dasher.wustl.edu/tinker/downloads/

@ -27,9 +26,11 @@ INSTALL_WRKSRC=	${WRKSRC}/source
 USES=		fortran
 MAKE_ENV=	HAVE_G2C=yes
 MAKEFILE=	${WRKSRC}/make/Makefile
-ALL_TARGET=	all listing
+ALL_TARGET=	all
 INSTALL_TARGET=	rename

+MAKE_JOBS_UNSAFE=yes
+
 SUB_FILES=	pkg-message

 .include <bsd.port.options.mk>
@ -49,10 +50,9 @@ pre-build:

 post-install:
 	${MKDIR} ${STAGEDIR}${DATADIR}
-	(cd ${INSTALL_WRKSRC} && ${INSTALL_DATA} tinker.txt ${STAGEDIR}${DATADIR})
 	${MKDIR} ${STAGEDIR}${DATADIR}/bench
 	(cd ${WRKSRC}/bench && ${INSTALL_DATA} \
-		0README *.dyn0 *.log *.key *.run *.xyz results* \
+		0README *.log *.key *.run *.xyz results* \
 		${STAGEDIR}${DATADIR}/bench)
 	${MKDIR} ${STAGEDIR}${DATADIR}/params
 	(cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params)
--- a/biology/tinker/distinfo
+++ b/biology/tinker/distinfo
@ -1,2 +1,2 @@
-SHA256 (tinker-6.2.6.tar.gz) = a6eb5cb31b7e93a1f2d323ca73e45f16291763a3e0faa3615a3219e6f9814277
-SIZE (tinker-6.2.6.tar.gz) = 20181780
+SHA256 (tinker-7.0.1.tar.gz) = 5c68c097e2843a497224ee58833fb0a816a99529426be612f4dcc5eebd797b1c
+SIZE (tinker-7.0.1.tar.gz) = 28384106
--- a/biology/tinker/files/patch-bench__bench4.run
+++ b/biology/tinker/files/patch-bench__bench4.run
@ -1,7 +1,5 @@
--- bench/bench4.run.orig	Tue Jul 24 14:02:20 2001
-+++ bench/bench4.run	Wed Sep  5 14:02:17 2001
-@@ -1,3 +1,3 @@
- cp bench4.dyn0 bench4.dyn
+--- bench/bench4.run.orig	2014-12-16 05:17:53.000000000 +0200
+++ bench/bench4.run	2014-12-28 18:56:02.000000000 +0200
+@@ -1 +1 @@
 -time ../bin/dynamic bench4 1000 1.0 10.0 2 298.0
 +time dynamic bench4 1000 1.0 10.0 2 298.0
- rm bench4.dyn
--- a/biology/tinker/files/patch-bench__bench5.run
+++ b/biology/tinker/files/patch-bench__bench5.run
@ -1,7 +1,5 @@
--- bench/bench5.run.orig	2010-08-25 00:58:15.000000000 +0400
-+++ bench/bench5.run	2011-01-26 23:35:18.000000000 +0300
-@@ -1,3 +1,3 @@
- cp bench5.dyn0 bench5.dyn
+--- bench/bench5.run.orig	2014-12-16 05:17:53.000000000 +0200
+++ bench/bench5.run	2014-12-28 18:58:45.000000000 +0200
+@@ -1 +1 @@
 -time ../bin/dynamic bench5 1000 1.0 10.0 2 298.0
 +time dynamic bench5 1000 1.0 10.0 2 298.0
- rm bench5.dyn
--- a/biology/tinker/files/patch-make__Makefile
+++ b/biology/tinker/files/patch-make__Makefile
@ -1,10 +1,10 @@
--- make/Makefile.orig	2013-07-14 11:23:53.000000000 +0900
-+++ make/Makefile	2014-03-14 16:59:17.000000000 +0900
-@@ -30,9 +30,9 @@
+--- make/Makefile.orig	2014-12-16 05:18:02.000000000 +0200
+++ make/Makefile	2014-12-30 10:29:50.000000000 +0200
+@@ -33,9 +33,9 @@
+ ##  BINDIR       Hard Copies of TINKER Executables
 ##  LINKDIR      Linked Copies of TINKER Executables
- ##
 
-TINKERDIR = /Users/ponder/tinker
+-TINKERDIR = $(HOME)/tinker
 -BINDIR = $(TINKERDIR)/bin
 -LINKDIR = /usr/local/bin
 +TINKERDIR = ${WRKDIR}
@ -13,68 +13,83 @@
 
 ####################################################################
 ##  Known Machine Types; Uncomment One of the Following Sections  ##
-@@ -40,6 +40,20 @@
- ####################################################################
+@@ -46,26 +46,26 @@ LINKDIR = /usr/local/bin
+ ##  CPU Type: Intel x86 Compatible
+ ##  Compiler: GNU gfortran
 
- ##
-+##  Machine:  IntelPC / FreeBSD
-+##  CPU Type: Intel, AMD, Cyrix
-+##  Oper Sys: FreeBSD 4.2
-+##  Compiler: f77 , aka g77
-+##
-+
+-#F77 = gfortran
+-#LIBS =
+-#F77FLAGS = -c
+-#OPTFLAGS = -O3 -ffast-math
+-#LIBFLAGS = -crusv
+-#RANLIB = ranlib -c
+-#LINKFLAGS = $(OPTFLAGS) -static-libgcc
 +F77 = ${FC}
-+LIBS = 
+LIBS =
 +F77FLAGS = -c ${FFLAGS}
-+LINKFLAGS = ${LDFLAGS}
 +OPTFLAGS = 
 +LIBFLAGS = -rcuv
-+
-+##
- ##  Machine:  Generic Linux
+RANLIB = ranlib
+LINKFLAGS = ${LDFLAGS}
+ 
+ ##  Machine:  Generic Linux or Macintosh
 ##  CPU Type: Intel x86 Compatible
- ##  Oper Sys: Fedora Core
-@@ -104,12 +118,12 @@
+ ##  Compiler: GNU gfortran
 ##  Parallel: OpenMP
- ##
 
-F77 = /opt/intel/bin/ifort
-LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_omp -lfftw3
-F77FLAGS = -c -axSSSE3 -assume cc_omp
-OPTFLAGS = -O3 -no-ipo -no-prec-div -openmp
+-F77 = gfortran
+-LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_threads -lfftw3
+-F77FLAGS = -c
+-OPTFLAGS = -O3 -ffast-math -fopenmp
 -LIBFLAGS = -crusv
-LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.4
-+#F77 = /opt/intel/bin/ifort
-+#LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_omp -lfftw3
-+#F77FLAGS = -c -axSSSE3 -assume cc_omp
-+#OPTFLAGS = -O3 -no-ipo -no-prec-div -openmp
+-RANLIB = ranlib -c
+-LINKFLAGS = $(OPTFLAGS) -static-libgcc
+#F77 = gfortran
+#LIBS = -L$(TINKERDIR)/fftw/lib -lfftw3_threads -lfftw3
+#F77FLAGS = -c
+#OPTFLAGS = -O3 -ffast-math -fopenmp
 +#LIBFLAGS = -crusv
-+#LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.4
+#RANLIB = ranlib -c
+#LINKFLAGS = $(OPTFLAGS) -static-libgcc
+ 
+ ##  Machine:  Generic Linux
+ ##  CPU Type: Intel x86 Compatible (also AMD)
+@@ -106,7 +106,7 @@ LINKFLAGS = $(OPTFLAGS) -static-libgcc
+ #LIBFLAGS = -crusv
+ #RANLIB = ranlib -c
+ #LINKFLAGS = $(OPTFLAGS) -static-intel -mmacosx-version-min=10.6 \
+-             -Wl,-stack_size,0x10000000
+#             -Wl,-stack_size,0x10000000
 
- ##
 ##  Machine:  Macintosh
-@@ -597,14 +611,13 @@
+ ##  CPU Type: Intel Xeon
+@@ -710,93 +710,88 @@ EXEFILES = alchemy.x \
            xyzpdb.x \
            xyzsybyl.x
 
 -%.o: %.f
 -	${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@ 
-+.SUFFIXES: .x
- 
+-
 -%.o: %.c
 -	${CC} ${CFLAGS} ${INCLUDEDIR} ${OPTFLAGS} $<
-+.f.o:
-+	${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@ 
+.SUFFIXES: .x
 
 -%.x: %.o libtinker.a
 -	${F77} ${LINKFLAGS} -o $@ $^ ${LIBS}; strip $@
+.f.o:
+	${F77} ${F77FLAGS} ${OPTFLAGS} $< -o $@ 
+ 
+-all:
+-	${EXEFILES}
 +.o.x: libtinker.a
 +	${F77} ${LINKFLAGS} -o $@ $< libtinker.a ${LIBS}
 
- all:	${EXEFILES}
+-install:
+-	rename
+all:	${EXEFILES}
 
-@@ -612,74 +625,74 @@
- 	rm -f *.o *.a *.x
+ clean:
+ 	rm -f *.o *.mod *.a *.x
 
 listing:
 -	cat *.i *.f *.c > tinker.txt
@ -211,7 +226,7 @@
 	rm -f $(LINKDIR)/anneal
 	rm -f $(LINKDIR)/archive
 	rm -f $(LINKDIR)/bar
-@@ -742,7 +755,7 @@
+@@ -859,7 +854,7 @@ remove_links:
 
 create_links:
 	ln -s $(BINDIR)/alchemy    $(LINKDIR)/alchemy
--- a/biology/tinker/pkg-plist
+++ b/biology/tinker/pkg-plist
@ -162,8 +162,10 @@ bin/xyzsybyl
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.pdb
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.seq
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin.xyz
-%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambinx.key
-%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambinx.xyz
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin2.key
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin2.xyz
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin3.key
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/crambin3.xyz
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.int
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.key
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/crown.xyz
@ -398,6 +400,8 @@ bin/xyzsybyl
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4f.xyz
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.key
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4p.xyz
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4pbox.key
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip4pbox.xyz
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.key
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/tip5p.xyz
 %%PORTEXAMPLES%%%%EXAMPLESDIR%%/trpcage.key
@ -451,14 +455,13 @@ bin/xyzsybyl
 %%DATADIR%%/bench/bench2.run
 %%DATADIR%%/bench/bench2.xyz
 %%DATADIR%%/bench/bench3.key
+%%DATADIR%%/bench/bench3.log
 %%DATADIR%%/bench/bench3.run
 %%DATADIR%%/bench/bench3.xyz
-%%DATADIR%%/bench/bench4.dyn0
 %%DATADIR%%/bench/bench4.key
 %%DATADIR%%/bench/bench4.log
 %%DATADIR%%/bench/bench4.run
 %%DATADIR%%/bench/bench4.xyz
-%%DATADIR%%/bench/bench5.dyn0
 %%DATADIR%%/bench/bench5.key
 %%DATADIR%%/bench/bench5.log
 %%DATADIR%%/bench/bench5.run
@ -471,6 +474,14 @@ bin/xyzsybyl
 %%DATADIR%%/bench/bench7.log
 %%DATADIR%%/bench/bench7.run
 %%DATADIR%%/bench/bench7.xyz
+%%DATADIR%%/bench/bench8.key
+%%DATADIR%%/bench/bench8.log
+%%DATADIR%%/bench/bench8.run
+%%DATADIR%%/bench/bench8.xyz
+%%DATADIR%%/bench/bench9.key
+%%DATADIR%%/bench/bench9.log
+%%DATADIR%%/bench/bench9.run
+%%DATADIR%%/bench/bench9.xyz
 %%DATADIR%%/bench/results-2.3
 %%DATADIR%%/bench/results-2.4
 %%DATADIR%%/bench/results-2.9
@ -489,6 +500,8 @@ bin/xyzsybyl
 %%DATADIR%%/bench/results-5.1
 %%DATADIR%%/bench/results-6.0
 %%DATADIR%%/bench/results-6.2
+%%DATADIR%%/bench/results-6.3
+%%DATADIR%%/bench/results-7.0
 %%DATADIR%%/params/0README
 %%DATADIR%%/params/amber94.prm
 %%DATADIR%%/params/amber96.prm
@ -516,7 +529,8 @@ bin/xyzsybyl
 %%DATADIR%%/params/smoothaa.prm
 %%DATADIR%%/params/smoothua.prm
 %%DATADIR%%/params/tiny.prm
-%%DATADIR%%/params/water.prm
+%%DATADIR%%/params/water03.prm
+%%DATADIR%%/params/water14.prm
 %%DATADIR%%/test/0README
 %%DATADIR%%/test/anion.dat
 %%DATADIR%%/test/anion.dyn0
@ -593,6 +607,11 @@ bin/xyzsybyl
 %%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
@ -606,4 +625,3 @@ bin/xyzsybyl
 %%DATADIR%%/test/water.pot
 %%DATADIR%%/test/water.run
 %%DATADIR%%/test/water.xyz
-%%DATADIR%%/tinker.txt