Date: Mon, 15 Jan 2001 22:16:23 -0600 (CST) From: Glenn Johnson <glennpj@charter.net> To: FreeBSD-gnats-submit@freebsd.org Subject: ports/24371: Update of tinker port from 3.7 to 3.8 Message-ID: <200101160416.f0G4GNJ35745@gforce.homelan.net>
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>Number: 24371
>Category: ports
>Synopsis: Update the biology/tinker port from 3.7 to 3.8
>Confidential: no
>Severity: serious
>Priority: medium
>Responsible: freebsd-ports
>State: open
>Quarter:
>Keywords:
>Date-Required:
>Class: change-request
>Submitter-Id: current-users
>Arrival-Date: Mon Jan 15 20:20:01 PST 2001
>Closed-Date:
>Last-Modified:
>Originator: Glenn Johnson
>Release: FreeBSD 4.2-STABLE i386
>Organization:
>Environment:
>Description:
The enclosed patch updates the biology/tinker port to the latest
version. The support for building on older versions of FreeBSD (pre
egcs and g77) is still in the Makefile but I have no way of testing it
with older FreeBSD versions.
>How-To-Repeat:
>Fix:
Apply the enclosed patch to ${PORTSDIR}/biology/tinker.
The following are new files relative to the previous port version:
pkg-plist.viewer, scripts/build_viewer, files/patch-ag, files/patch-ah,
files/patch-ai, files/patch-aj, files/patch-ak, files/patch-al
The following files have been removed relative to the previous port
version: files/patch-ab, files/patch-ac, files/patch-ad, files/patch-ae,
files/patch-af
diff -ruN tinker.old/Makefile tinker/Makefile
--- tinker.old/Makefile Mon Jan 15 19:15:40 2001
+++ tinker/Makefile Mon Jan 15 21:21:59 2001
@@ -6,7 +6,7 @@
#
PORTNAME= tinker
-PORTVERSION= 3.7
+PORTVERSION= 3.8
CATEGORIES= biology
MASTER_SITES= ftp://dasher.wustl.edu/pub/
DISTNAME= ${PORTNAME}
@@ -37,6 +37,25 @@
RESTRICTED= author requests no distribution except from his FTP site
+
+.if defined(WANT_VIEWER)
+.if ${XFREE86_VERSION} == 3
+BUILD_DEPENDS+= imake:${PORTSDIR}/devel/imake
+.elif ${XFREE86_VERSION} == 4
+BUILD_DEPENDS+= imake:${PORTSDIR}/devel/imake-4
+.endif
+PLIST= ${PKGDIR}/pkg-plist.viewer
+USE_XLIB= yes
+post-build:
+ ${SETENV} ${SCRIPTS_ENV} ${SH} ${SCRIPTDIR}/build_viewer
+.else
+pre-extract:
+ @${ECHO} ""
+ @${ECHO} If you would like to also build
+ @${ECHO} the molecular viewer, define WANT_VIEWER.
+ @${ECHO} ""
+.endif
+
post-install:
${MKDIR} ${PREFIX}/share/tinker
${MKDIR} ${PREFIX}/share/tinker/params
@@ -44,6 +63,7 @@
${PREFIX}/share/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/params/* \
${PREFIX}/share/tinker/params
+
.if !defined(NOPORTDOCS)
${MKDIR} ${PREFIX}/share/doc/tinker
${MKDIR} ${PREFIX}/share/examples/tinker
@@ -51,54 +71,62 @@
${MKDIR} ${PREFIX}/share/tinker/test
${INSTALL_DATA} ${WRKDIR}/tinker/doc/README \
${PREFIX}/share/doc/tinker
+ ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.gz \
+${PREFIX}/share/doc/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.pdf \
${PREFIX}/share/doc/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.ps \
${PREFIX}/share/doc/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.Z \
-${PREFIX}/share/doc/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/doc/*.txt \
${PREFIX}/share/doc/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/README \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/anion.dyn0 \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.1st \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.in* \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.boat \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.key \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.cell \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.log \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.chair \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.xyz \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.dat \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/argon.1st \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.dyn0 \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/crambin.pdb \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.key \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.boat \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.log \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.chair \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.pdb \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/example/formamide.cell \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/example/*.xyz \
${PREFIX}/share/examples/tinker
${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/clean.make \
${PREFIX}/share/examples/tinker
${INSTALL_SCRIPT} ${WRKDIR}/tinker/example/*.run \
${PREFIX}/share/examples/tinker
- ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.input \
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.dyn0 \
+${PREFIX}/share/tinker/bench
+ ${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.log \
${PREFIX}/share/tinker/bench
${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.key \
${PREFIX}/share/tinker/bench
${INSTALL_DATA} ${WRKDIR}/tinker/bench/*.xyz \
${PREFIX}/share/tinker/bench
- ${INSTALL_DATA} ${WRKDIR}/tinker/bench/water.dyn0 \
-${PREFIX}/share/tinker/bench
${INSTALL_DATA} ${WRKDIR}/tinker/bench/results* \
${PREFIX}/share/tinker/bench
${INSTALL_SCRIPT} ${WRKDIR}/tinker/bench/*.run \
${PREFIX}/share/tinker/bench
${INSTALL_DATA} ${WRKDIR}/tinker/test/* ${PREFIX}/share/tinker/test
.endif
+
+.if defined(WANT_VIEWER)
+ ${MKDIR} ${PREFIX}/share/tinker/rasmol
+ ${INSTALL_PROGRAM} ${WRKDIR}/tinker/rasmol/tview-* ${PREFIX}/bin
+ ${INSTALL_DATA} ${WRKDIR}/tinker/rasmol/rasmol.hlp ${PREFIX}/share/tinker/rasmol
+
+.endif
+
@${ECHO} ""
@${ECHO} " **********************************************************"
@${ECHO} " The author requests that you return a license form "
diff -ruN tinker.old/distinfo tinker/distinfo
--- tinker.old/distinfo Mon Jan 15 19:15:40 2001
+++ tinker/distinfo Mon Jan 15 21:21:59 2001
@@ -1 +1 @@
-MD5 (tinker.tar.gz) = 057d58a10c3b35370b04f3239fbdce1d
+MD5 (tinker.tar.gz) = e3784b524b5e8acf80b592657c457602
diff -ruN tinker.old/files/patch-aa tinker/files/patch-aa
--- tinker.old/files/patch-aa Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-aa Mon Jan 15 21:21:59 2001
@@ -1,5 +1,5 @@
---- ../make/Makefile.orig Mon Jul 12 10:56:36 1999
-+++ ../make/Makefile Wed May 31 16:00:31 2000
+--- ../make/Makefile.orig Mon Jan 15 12:39:52 2001
++++ ../make/Makefile Mon Jan 15 15:48:37 2001
@@ -9,8 +9,8 @@
##
## 1. make all Build all the TINKER executables
@@ -24,41 +24,36 @@
####################################################################
## Known Machine Types; Uncomment One of the Following Sections ##
-@@ -45,13 +45,13 @@
- ## Compiler: DEC Fortran 77/90, V4.1
+@@ -87,12 +87,12 @@
+ ## Compiler: GNU g77
##
--F77 = /usr/bin/f77
--RM = /sbin/rm
+-F77 = /usr/bin/g77
-LIBS =
-F77FLAGS = -c
--OPTFLAGS = -fast -tune host
--LIBFLAGS = -rlv
--LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched
-+#F77 = /usr/bin/f77
-+#RM = /sbin/rm
+-OPTFLAGS = -O3 -ffast-math
+-LIBFLAGS = -crusv
+-LINKFLAGS =
++#F77 = /usr/bin/g77
+#LIBS =
+#F77FLAGS = -c
-+#OPTFLAGS = -fast -tune host
-+#LIBFLAGS = -rlv
-+#LINKFLAGS = -fast -non_shared -om -WL,-om_no_inst_sched
++#OPTFLAGS = -O3 -ffast-math
++#LIBFLAGS = -crusv
++#LINKFLAGS =
##
- ## Machine: Silicon Graphics
-@@ -104,6 +104,40 @@
- #diagq.o:
- # ${F77} ${F77FLAGS} -ffast-math diagq.f
+ ## Machine: IntelPC / Linux
+@@ -108,6 +108,35 @@
+ #LIBFLAGS = -crusv
+ #LINKFLAGS =
+##
-+## Machine: IntelPC
-+## CPU Type: Pentium Pro
-+## Oper Sys: FreeBSD 3.0
-+## Compiler: f77(f2c/gcc version 2.7.2.1) || egcs g77
-+##
++## Machine: IntelPC / FreeBSD
++## CPU Type: Intel, AMD, Cyrix
++## Oper Sys: FreeBSD 4.2
++## Compiler: f77 , aka g77
+
+F77 = ${FC}
-+RM = /bin/rm
-+
+.if ${FC}==f77
+.if !defined(HAVE_G2C)
+LIBS = -lU77
@@ -70,32 +65,38 @@
+LINKFLAGS =
+.endif
+.elseif ${FC}==g77
-+LIBS=
++LIBS =
+F77FLAGS = -Wno-globals -fno-globals -c -w
+LINKFLAGS =
+.endif
+
+OPTFLAGS = ${FFLAGS} -ffast-math
+.if ${MACHINE_ARCH} == "i386"
-+OPTFLAGS+= -malign-double
++OPTFLAGS += -malign-double
+.endif
+LIBFLAGS = -rcuv
-+diagq.o:
-+ ${F77} ${F77FLAGS} -ffast-math diagq.f
+
#################################################################
## Should not be Necessary to Change Things Below this Point ##
#################################################################
-@@ -775,6 +809,7 @@
- volume2.o \
- writeout.o \
- xyzatm.o
-+ ranlib libtinker.a
-
- alchemy.x:
- ${F77} ${LINKFLAGS} -o alchemy.x alchemy.o libtinker.a ${LIBS}
-@@ -868,51 +903,51 @@
- ${F77} ${LINKFLAGS} -o xyzsybyl.x xyzsybyl.o libtinker.a ${LIBS}
+@@ -486,11 +515,13 @@
+ xyzpdb.x \
+ xyzsybyl.x
+
++.SUFFIXES: .x
++
+ .f.o:
+ ${F77} ${F77FLAGS} ${OPTFLAGS} $*.f
+
+-%.x: %.o libtinker.a
+- ${F77} ${LINKFLAGS} -o $@ $^ ${LIBS}
++.o.x: libtinker.a
++ ${F77} ${LINKFLAGS} -o $@ $< libtinker.a ${LIBS}
+
+ all: ${EXEFILES}
+
+@@ -501,56 +532,56 @@
+ cat *.i *.f > tinker.txt
rename:
- mv alchemy.x $(BINDIR)/alchemy
@@ -104,6 +105,7 @@
- mv archive.x $(BINDIR)/archive
- 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
@@ -112,8 +114,10 @@
- mv intxyz.x $(BINDIR)/intxyz
- mv minimize.x $(BINDIR)/minimize
- mv minirot.x $(BINDIR)/minirot
+- mv minrigid.x $(BINDIR)/minrigid
- 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
@@ -123,10 +127,12 @@
- 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 sybylxyz.x $(BINDIR)/sybylxyz
- mv testgrad.x $(BINDIR)/testgrad
@@ -149,6 +155,7 @@
+ ${INSTALL_PROGRAM} archive.x $(BINDIR)/archive
+ ${INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate
+ ${INSTALL_PROGRAM} crystal.x $(BINDIR)/crystal
++ ${INSTALL_PROGRAM} diffuse.x $(BINDIR)/diffuse
+ ${INSTALL_PROGRAM} distgeom.x $(BINDIR)/distgeom
+ ${INSTALL_PROGRAM} document.x $(BINDIR)/document
+ ${INSTALL_PROGRAM} dynamic.x $(BINDIR)/dynamic
@@ -157,8 +164,10 @@
+ ${INSTALL_PROGRAM} intxyz.x $(BINDIR)/intxyz
+ ${INSTALL_PROGRAM} minimize.x $(BINDIR)/minimize
+ ${INSTALL_PROGRAM} minirot.x $(BINDIR)/minirot
++ ${INSTALL_PROGRAM} minrigid.x $(BINDIR)/minrigid
+ ${INSTALL_PROGRAM} newton.x $(BINDIR)/newton
+ ${INSTALL_PROGRAM} newtrot.x $(BINDIR)/newtrot
++ ${INSTALL_PROGRAM} nucleic.x $(BINDIR)/nucleic
+ ${INSTALL_PROGRAM} optimize.x $(BINDIR)/optimize
+ ${INSTALL_PROGRAM} optirot.x $(BINDIR)/optirot
+ ${INSTALL_PROGRAM} optrigid.x $(BINDIR)/optrigid
@@ -168,10 +177,12 @@
+ ${INSTALL_PROGRAM} pss.x $(BINDIR)/pss
+ ${INSTALL_PROGRAM} pssrigid.x $(BINDIR)/pssrigid
+ ${INSTALL_PROGRAM} pssrot.x $(BINDIR)/pssrot
++ ${INSTALL_PROGRAM} radial.x $(BINDIR)/radial
+ ${INSTALL_PROGRAM} saddle.x $(BINDIR)/saddle
+ ${INSTALL_PROGRAM} scan.x $(BINDIR)/scan
+ ${INSTALL_PROGRAM} sniffer.x $(BINDIR)/sniffer
+ ${INSTALL_PROGRAM} spacefill.x $(BINDIR)/spacefill
++ ${INSTALL_PROGRAM} spectrum.x $(BINDIR)/spectrum
+ ${INSTALL_PROGRAM} superpose.x $(BINDIR)/superpose
+ ${INSTALL_PROGRAM} sybylxyz.x $(BINDIR)/sybylxyz
+ ${INSTALL_PROGRAM} testgrad.x $(BINDIR)/testgrad
@@ -191,3 +202,13 @@
remove_links:
rm -f $(LINKDIR)/alchemy
+@@ -671,8 +702,8 @@
+ bspline.o \
+ calendar.o \
+ center.o \
+- chkxyz.o \
+ cholesky.o \
++ chkxyz.o \
+ clock.o \
+ cluster.o \
+ column.o \
diff -ruN tinker.old/files/patch-ab tinker/files/patch-ab
--- tinker.old/files/patch-ab Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-ab Wed Dec 31 18:00:00 1969
@@ -1,12 +0,0 @@
---- ../doc/license.txt.orig Wed Jun 16 13:54:43 1999
-+++ ../doc/license.txt Sat Jun 19 14:19:18 1999
-@@ -1,7 +1,7 @@
-- TINKER Software Tools for Molecular Design
-+ TINKER - Software Tools for Molecular Design
-
- Version 3.7 June 1999
-- Copyright © 1990-1999 Jay William Ponder
-+ Copyright (c) 1990-1999 Jay William Ponder
-
- TINKER is a modular program package for molecular mechanics-
- based potential energy calculations, molecular dynamics
diff -ruN tinker.old/files/patch-ac tinker/files/patch-ac
--- tinker.old/files/patch-ac Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-ac Wed Dec 31 18:00:00 1969
@@ -1,13 +0,0 @@
-*** ../doc/summary.txt.orig Fri Aug 28 23:50:17 1998
---- ../doc/summary.txt Fri Aug 28 23:50:33 1998
-***************
-*** 1,4 ****
-! TINKER Software Tools for Molecular Design
-
- Jay Ponder Lab, Dept. of Biochemistry & Molecular
- Biophysics,
---- 1,4 ----
-! TINKER - Software Tools for Molecular Design
-
- Jay Ponder Lab, Dept. of Biochemistry & Molecular
- Biophysics,
diff -ruN tinker.old/files/patch-ad tinker/files/patch-ad
--- tinker.old/files/patch-ad Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-ad Wed Dec 31 18:00:00 1969
@@ -1,7 +0,0 @@
-*** ../bench/crambin.run.orig Sat Aug 29 21:54:06 1998
---- ../bench/crambin.run Sat Aug 29 21:54:20 1998
-***************
-*** 1 ****
-! ../bin/timer < crambin.input
---- 1 ----
-! timer < crambin.input
diff -ruN tinker.old/files/patch-ae tinker/files/patch-ae
--- tinker.old/files/patch-ae Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-ae Wed Dec 31 18:00:00 1969
@@ -1,7 +0,0 @@
-*** ../bench/crystal.run.orig Sat Aug 29 21:56:20 1998
---- ../bench/crystal.run Sat Aug 29 21:56:30 1998
-***************
-*** 1 ****
-! ../bin/timer < crystal.input
---- 1 ----
-! timer < crystal.input
diff -ruN tinker.old/files/patch-af tinker/files/patch-af
--- tinker.old/files/patch-af Mon Jan 15 19:15:40 2001
+++ tinker/files/patch-af Wed Dec 31 18:00:00 1969
@@ -1,11 +0,0 @@
-*** ../bench/water.run.orig Sat Aug 29 21:56:44 1998
---- ../bench/water.run Sat Aug 29 21:56:58 1998
-***************
-*** 1,3 ****
- cp water.dyn0 water.dyn
-! time ../bin/dynamic < water.input
- rm water.dyn
---- 1,3 ----
- cp water.dyn0 water.dyn
-! time dynamic < water.input
- rm water.dyn
diff -ruN tinker.old/files/patch-ag tinker/files/patch-ag
--- tinker.old/files/patch-ag Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-ag Mon Jan 15 21:21:59 2001
@@ -0,0 +1,11 @@
+--- sizes.i.orig Fri Jan 12 11:43:06 2001
++++ sizes.i Fri Jan 12 11:43:38 2001
+@@ -52,7 +52,7 @@
+ integer maxvar,maxopt,maxhess,maxlight,maxvib,maxgeo,maxcell
+ integer maxring,maxfix,maxbio,maxres,maxamino,maxnuc,maxbnd
+ integer maxang,maxtors,maxpi,maxpib,maxpit
+- parameter (maxatm=10000)
++ parameter (maxatm=2500)
+ parameter (maxval=4)
+ parameter (maxgrp=100)
+ parameter (maxtyp=1000)
diff -ruN tinker.old/files/patch-ah tinker/files/patch-ah
--- tinker.old/files/patch-ah Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-ah Mon Jan 15 21:21:59 2001
@@ -0,0 +1,5 @@
+--- ../bench/bench-1.run.orig Tue Jan 9 14:28:53 2001
++++ ../bench/bench-1.run Tue Jan 9 14:29:19 2001
+@@ -1 +1 @@
+-../bin/timer bench-1 1 y
++timer bench-1 1 y
diff -ruN tinker.old/files/patch-ai tinker/files/patch-ai
--- tinker.old/files/patch-ai Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-ai Mon Jan 15 21:21:59 2001
@@ -0,0 +1,5 @@
+--- ../bench/bench-2.run.orig Tue Jan 9 14:29:26 2001
++++ ../bench/bench-2.run Tue Jan 9 14:29:33 2001
+@@ -1 +1 @@
+-../bin/timer bench-2 1 y
++timer bench-2 1 y
diff -ruN tinker.old/files/patch-aj tinker/files/patch-aj
--- tinker.old/files/patch-aj Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-aj Mon Jan 15 21:21:59 2001
@@ -0,0 +1,5 @@
+--- ../bench/bench-3.run.orig Tue Jan 9 14:29:40 2001
++++ ../bench/bench-3.run Tue Jan 9 14:29:53 2001
+@@ -1 +1 @@
+-time ../bin/vibrate bench-3 0
++time vibrate bench-3 0
diff -ruN tinker.old/files/patch-ak tinker/files/patch-ak
--- tinker.old/files/patch-ak Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-ak Mon Jan 15 21:21:59 2001
@@ -0,0 +1,7 @@
+--- ../bench/bench-4.run.orig Tue Jan 9 14:29:59 2001
++++ ../bench/bench-4.run Tue Jan 9 14:30:14 2001
+@@ -1,3 +1,3 @@
+ cp bench-4.dyn0 bench-4.dyn
+-time ../bin/dynamic bench-4 1000 1.0 10.0 2 298.0
++time dynamic bench-4 1000 1.0 10.0 2 298.0
+ rm bench-4.dyn
diff -ruN tinker.old/files/patch-al tinker/files/patch-al
--- tinker.old/files/patch-al Wed Dec 31 18:00:00 1969
+++ tinker/files/patch-al Mon Jan 15 21:21:59 2001
@@ -0,0 +1,7 @@
+--- ../bench/bench-5.run.orig Tue Jan 9 14:30:18 2001
++++ ../bench/bench-5.run Tue Jan 9 14:30:29 2001
+@@ -1,3 +1,3 @@
+ cp bench-5.dyn0 bench-5.dyn
+-time ../bin/dynamic bench-5 100 1.0 10.0 2 298.0
++time dynamic bench-5 100 1.0 10.0 2 298.0
+ rm bench-5.dyn
diff -ruN tinker.old/pkg-descr tinker/pkg-descr
--- tinker.old/pkg-descr Mon Jan 15 19:15:40 2001
+++ tinker/pkg-descr Mon Jan 15 21:21:59 2001
@@ -1,10 +1,15 @@
Tinker is a set of small programs for doing general purpose molecular
-modeling. Tools are included for energy minimizations, geometry
-calculations, and molecular analysis calculations. Tools for converting
-coordinate sets are also provided.
+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.
-Tinker employs several force fields and minimizaation techniques.
-Simulated annealing and molecular dynamics can be performed with Tinker.
+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:
diff -ruN tinker.old/pkg-plist tinker/pkg-plist
--- tinker.old/pkg-plist Mon Jan 15 19:15:40 2001
+++ tinker/pkg-plist Mon Jan 15 21:21:59 2001
@@ -4,6 +4,7 @@
bin/archive
bin/correlate
bin/crystal
+bin/diffuse
bin/distgeom
bin/document
bin/dynamic
@@ -12,8 +13,10 @@
bin/intxyz
bin/minimize
bin/minirot
+bin/minrigid
bin/newton
bin/newtrot
+bin/nucleic
bin/optimize
bin/optirot
bin/optrigid
@@ -23,10 +26,12 @@
bin/pss
bin/pssrigid
bin/pssrot
+bin/radial
bin/saddle
bin/scan
bin/sniffer
bin/spacefill
+bin/spectrum
bin/superpose
bin/sybylxyz
bin/testgrad
@@ -43,95 +48,92 @@
bin/xyzint
bin/xyzpdb
bin/xyzsybyl
-share/tinker/bench/crambin.input
-share/tinker/bench/crambin.key
-share/tinker/bench/crambin.run
-share/tinker/bench/crambin.xyz
-share/tinker/bench/crystal.input
-share/tinker/bench/crystal.key
-share/tinker/bench/crystal.run
-share/tinker/bench/crystal.xyz
-share/tinker/bench/results-2.3
-share/tinker/bench/results-2.4
-share/tinker/bench/results-2.9
-share/tinker/bench/results-3.1
-share/tinker/bench/results-3.2
-share/tinker/bench/results-3.4
-share/tinker/bench/results-3.5
-share/tinker/bench/results-3.7
-share/tinker/bench/water.dyn0
-share/tinker/bench/water.input
-share/tinker/bench/water.key
-share/tinker/bench/water.run
-share/tinker/bench/water.xyz
share/doc/tinker/README
+share/doc/tinker/announce.txt
share/doc/tinker/guide.pdf
-share/doc/tinker/guide.ps.Z
+share/doc/tinker/guide.ps.gz
share/doc/tinker/guide.txt
share/doc/tinker/license.pdf
-share/doc/tinker/license.ps.Z
+share/doc/tinker/license.ps
share/doc/tinker/license.txt
-share/doc/tinker/logo.ps.Z
-share/doc/tinker/spine.ps
+share/doc/tinker/logo.pdf
+share/doc/tinker/logo.ps.gz
share/doc/tinker/summary.pdf
share/doc/tinker/summary.ps
share/doc/tinker/summary.txt
share/examples/tinker/README
+share/examples/tinker/anion.dat
share/examples/tinker/anion.dyn0
-share/examples/tinker/anion.in1
-share/examples/tinker/anion.in2
share/examples/tinker/anion.key
share/examples/tinker/anion.log
share/examples/tinker/anion.run
share/examples/tinker/anion.xyz
share/examples/tinker/argon.1st
-share/examples/tinker/argon.in1
-share/examples/tinker/argon.in2
share/examples/tinker/argon.key
share/examples/tinker/argon.log
share/examples/tinker/argon.run
share/examples/tinker/clean.make
-share/examples/tinker/cluster.in1
+share/examples/tinker/cluster.dat
share/examples/tinker/cluster.key
share/examples/tinker/cluster.log
share/examples/tinker/cluster.run
share/examples/tinker/cluster.xyz
-share/examples/tinker/crambin.in1
-share/examples/tinker/crambin.in2
-share/examples/tinker/crambin.in3
share/examples/tinker/crambin.key
share/examples/tinker/crambin.log
share/examples/tinker/crambin.pdb
share/examples/tinker/crambin.run
share/examples/tinker/cyclohex.boat
share/examples/tinker/cyclohex.chair
-share/examples/tinker/cyclohex.in1
-share/examples/tinker/cyclohex.in2
-share/examples/tinker/cyclohex.in3
share/examples/tinker/cyclohex.key
share/examples/tinker/cyclohex.log
share/examples/tinker/cyclohex.run
-share/examples/tinker/enkephalin.in1
-share/examples/tinker/enkephalin.in2
-share/examples/tinker/enkephalin.in3
+share/examples/tinker/enkephalin.dat
share/examples/tinker/enkephalin.key
share/examples/tinker/enkephalin.log
share/examples/tinker/enkephalin.run
share/examples/tinker/formamide.cell
-share/examples/tinker/formamide.in1
-share/examples/tinker/formamide.in2
-share/examples/tinker/formamide.in3
-share/examples/tinker/formamide.in4
+share/examples/tinker/formamide.dat
share/examples/tinker/formamide.key
share/examples/tinker/formamide.log
share/examples/tinker/formamide.run
-share/examples/tinker/helix.in1
+share/examples/tinker/helix.1st
share/examples/tinker/helix.key
share/examples/tinker/helix.log
share/examples/tinker/helix.run
-share/examples/tinker/helix.xyz
+share/examples/tinker/salt.cell
+share/examples/tinker/salt.key
+share/examples/tinker/salt.log
+share/examples/tinker/salt.run
+share/tinker/bench/bench-1.key
+share/tinker/bench/bench-1.run
+share/tinker/bench/bench-1.xyz
+share/tinker/bench/bench-2.key
+share/tinker/bench/bench-2.run
+share/tinker/bench/bench-2.xyz
+share/tinker/bench/bench-3.key
+share/tinker/bench/bench-3.run
+share/tinker/bench/bench-3.xyz
+share/tinker/bench/bench-4.dyn0
+share/tinker/bench/bench-4.key
+share/tinker/bench/bench-4.log
+share/tinker/bench/bench-4.run
+share/tinker/bench/bench-4.xyz
+share/tinker/bench/bench-5.dyn0
+share/tinker/bench/bench-5.key
+share/tinker/bench/bench-5.run
+share/tinker/bench/bench-5.xyz
+share/tinker/bench/results-2.3
+share/tinker/bench/results-2.4
+share/tinker/bench/results-2.9
+share/tinker/bench/results-3.1
+share/tinker/bench/results-3.2
+share/tinker/bench/results-3.4
+share/tinker/bench/results-3.5
+share/tinker/bench/results-3.7
+share/tinker/bench/results-3.8
share/tinker/params/README
share/tinker/params/amber.prm
+share/tinker/params/amberN.prm
share/tinker/params/charmm.prm
share/tinker/params/emr.prm
share/tinker/params/hoch.prm
@@ -147,19 +149,18 @@
share/tinker/test/README
share/tinker/test/ala20.key
share/tinker/test/ala20.xyz
-share/tinker/test/annulene.int
-share/tinker/test/annulene.key
-share/tinker/test/annulene.xyz
-share/tinker/test/annulene2.key
-share/tinker/test/annulene2.xyz
-share/tinker/test/annulene3.key
-share/tinker/test/annulene3.xyz
+share/tinker/test/alkane.key
+share/tinker/test/alkane.xyz
share/tinker/test/arach.int
share/tinker/test/arach.key
share/tinker/test/arach.xyz
share/tinker/test/azulene.int
share/tinker/test/azulene.key
share/tinker/test/azulene.xyz
+share/tinker/test/bdna.int
+share/tinker/test/bdna.key
+share/tinker/test/bdna.seq
+share/tinker/test/bdna.xyz
share/tinker/test/bearing.key
share/tinker/test/bearing.pdb
share/tinker/test/bearing.xyz
@@ -169,6 +170,13 @@
share/tinker/test/benzene.int
share/tinker/test/benzene.key
share/tinker/test/benzene.xyz
+share/tinker/test/bowl.int
+share/tinker/test/bowl.key
+share/tinker/test/bowl.xyz
+share/tinker/test/bowl2.key
+share/tinker/test/bowl2.xyz
+share/tinker/test/bowl3.key
+share/tinker/test/bowl3.xyz
share/tinker/test/butane.int
share/tinker/test/butane.key
share/tinker/test/butane.xyz
@@ -195,13 +203,20 @@
share/tinker/test/c7eq.key
share/tinker/test/c7eq.seq
share/tinker/test/c7eq.xyz
+share/tinker/test/calmodulin.key
+share/tinker/test/calmodulin.pdb
+share/tinker/test/calmodulin.seq
+share/tinker/test/calmodulin.xyz
share/tinker/test/cpentene.key
share/tinker/test/cpentene.xyz
share/tinker/test/crambin.key
+share/tinker/test/crambin.min
share/tinker/test/crambin.pdb
share/tinker/test/crambin.seq
+share/tinker/test/crambin.super
share/tinker/test/crambin.xyz
share/tinker/test/crambinx.key
+share/tinker/test/crambinx.ray
share/tinker/test/crambinx.xyz
share/tinker/test/crown.int
share/tinker/test/crown.key
@@ -221,12 +236,12 @@
share/tinker/test/dimethane.key
share/tinker/test/dimethane.xyz
share/tinker/test/diwater.key
+share/tinker/test/diwater.lin
+share/tinker/test/diwater.min
share/tinker/test/diwater.xyz
share/tinker/test/enkephalin.int
share/tinker/test/enkephalin.key
share/tinker/test/enkephalin.make
-share/tinker/test/enkephalin.pdb
-share/tinker/test/enkephalin.run
share/tinker/test/enkephalin.seq
share/tinker/test/enkephalin.xyz
share/tinker/test/ermer.int
@@ -237,14 +252,21 @@
share/tinker/test/ethane.int
share/tinker/test/ethane.key
share/tinker/test/ethane.xyz
+share/tinker/test/ethanol.int
+share/tinker/test/ethanol.key
+share/tinker/test/ethanol.xyz
share/tinker/test/ethylene.int
share/tinker/test/ethylene.key
share/tinker/test/ethylene.xyz
share/tinker/test/flane.int
share/tinker/test/flane.key
share/tinker/test/flane.xyz
-share/tinker/test/formamide.key
-share/tinker/test/formamide.xyz
+share/tinker/test/form.key
+share/tinker/test/form.xyz
+share/tinker/test/formbig.key
+share/tinker/test/formbig.xyz
+share/tinker/test/formbox.key
+share/tinker/test/formbox.xyz
share/tinker/test/furan.int
share/tinker/test/furan.key
share/tinker/test/furan.xyz
@@ -252,6 +274,13 @@
share/tinker/test/glucose.xyz
share/tinker/test/helix.key
share/tinker/test/helix.xyz
+share/tinker/test/hexane.int
+share/tinker/test/hexane.key
+share/tinker/test/hexane.xyz
+share/tinker/test/hexanes.dyn
+share/tinker/test/hexanes.key
+share/tinker/test/hexanes.run
+share/tinker/test/hexanes.xyz
share/tinker/test/imidazole.int
share/tinker/test/imidazole.key
share/tinker/test/imidazole.xyz
@@ -260,11 +289,19 @@
share/tinker/test/imine.xyz
share/tinker/test/lactam.key
share/tinker/test/lactam.xyz
+share/tinker/test/melittin.key
+share/tinker/test/melittin.pdb
+share/tinker/test/melittin.seq
+share/tinker/test/melittin.xyz
share/tinker/test/methane.int
share/tinker/test/methane.key
share/tinker/test/methane.xyz
share/tinker/test/methanol.key
share/tinker/test/methanol.xyz
+share/tinker/test/nacl.key
+share/tinker/test/nacl.xyz
+share/tinker/test/naphthalene.key
+share/tinker/test/naphthalene.xyz
share/tinker/test/nma.int
share/tinker/test/nma.key
share/tinker/test/nma.xyz
@@ -287,14 +324,24 @@
share/tinker/test/peptide.int
share/tinker/test/peptide.key
share/tinker/test/peptide.make
+share/tinker/test/peptide.min
share/tinker/test/peptide.pdb
share/tinker/test/peptide.seq
share/tinker/test/peptide.xyz
share/tinker/test/phenanth.key
share/tinker/test/phenanth.xyz
+share/tinker/test/photo.key
+share/tinker/test/photo.pdb
+share/tinker/test/photo.seq
+share/tinker/test/photo.xyz
+share/tinker/test/propane.key
+share/tinker/test/propane.ray
+share/tinker/test/propane.xyz
share/tinker/test/propellane.int
share/tinker/test/propellane.key
share/tinker/test/propellane.xyz
+share/tinker/test/propyne.key
+share/tinker/test/propyne.xyz
share/tinker/test/pyridine.int
share/tinker/test/pyridine.key
share/tinker/test/pyridine.xyz
@@ -317,6 +364,8 @@
share/tinker/test/thr.int
share/tinker/test/thr.key
share/tinker/test/thr.xyz
+share/tinker/test/tip5p.key
+share/tinker/test/tip5p.xyz
share/tinker/test/water.int
share/tinker/test/water.key
share/tinker/test/water.xyz
@@ -337,9 +386,9 @@
share/tinker/test/white.key
share/tinker/test/white.xyz
share/tinker/tinker.txt
-@dirrm share/tinker/bench
@dirrm share/doc/tinker
@dirrm share/examples/tinker
+@dirrm share/tinker/bench
@dirrm share/tinker/params
@dirrm share/tinker/test
@dirrm share/tinker
diff -ruN tinker.old/pkg-plist.viewer tinker/pkg-plist.viewer
--- tinker.old/pkg-plist.viewer Wed Dec 31 18:00:00 1969
+++ tinker/pkg-plist.viewer Mon Jan 15 21:21:59 2001
@@ -0,0 +1,399 @@
+bin/alchemy
+bin/analyze
+bin/anneal
+bin/archive
+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/newton
+bin/newtrot
+bin/nucleic
+bin/optimize
+bin/optirot
+bin/optrigid
+bin/path
+bin/pdbxyz
+bin/protein
+bin/pss
+bin/pssrigid
+bin/pssrot
+bin/radial
+bin/saddle
+bin/scan
+bin/sniffer
+bin/spacefill
+bin/spectrum
+bin/superpose
+bin/sybylxyz
+bin/testgrad
+bin/testhess
+bin/testlight
+bin/testrot
+bin/timer
+bin/timerot
+bin/tview-8
+bin/tview-16
+bin/tview-32
+bin/vibrate
+bin/vibrot
+bin/xtalfit
+bin/xtalmin
+bin/xyzedit
+bin/xyzint
+bin/xyzpdb
+bin/xyzsybyl
+share/doc/tinker/README
+share/doc/tinker/announce.txt
+share/doc/tinker/guide.pdf
+share/doc/tinker/guide.ps.gz
+share/doc/tinker/guide.txt
+share/doc/tinker/license.pdf
+share/doc/tinker/license.ps
+share/doc/tinker/license.txt
+share/doc/tinker/logo.pdf
+share/doc/tinker/logo.ps.gz
+share/doc/tinker/summary.pdf
+share/doc/tinker/summary.ps
+share/doc/tinker/summary.txt
+share/examples/tinker/README
+share/examples/tinker/anion.dat
+share/examples/tinker/anion.dyn0
+share/examples/tinker/anion.key
+share/examples/tinker/anion.log
+share/examples/tinker/anion.run
+share/examples/tinker/anion.xyz
+share/examples/tinker/argon.1st
+share/examples/tinker/argon.key
+share/examples/tinker/argon.log
+share/examples/tinker/argon.run
+share/examples/tinker/clean.make
+share/examples/tinker/cluster.dat
+share/examples/tinker/cluster.key
+share/examples/tinker/cluster.log
+share/examples/tinker/cluster.run
+share/examples/tinker/cluster.xyz
+share/examples/tinker/crambin.key
+share/examples/tinker/crambin.log
+share/examples/tinker/crambin.pdb
+share/examples/tinker/crambin.run
+share/examples/tinker/cyclohex.boat
+share/examples/tinker/cyclohex.chair
+share/examples/tinker/cyclohex.key
+share/examples/tinker/cyclohex.log
+share/examples/tinker/cyclohex.run
+share/examples/tinker/enkephalin.dat
+share/examples/tinker/enkephalin.key
+share/examples/tinker/enkephalin.log
+share/examples/tinker/enkephalin.run
+share/examples/tinker/formamide.cell
+share/examples/tinker/formamide.dat
+share/examples/tinker/formamide.key
+share/examples/tinker/formamide.log
+share/examples/tinker/formamide.run
+share/examples/tinker/helix.1st
+share/examples/tinker/helix.key
+share/examples/tinker/helix.log
+share/examples/tinker/helix.run
+share/examples/tinker/salt.cell
+share/examples/tinker/salt.key
+share/examples/tinker/salt.log
+share/examples/tinker/salt.run
+share/tinker/bench/bench-1.key
+share/tinker/bench/bench-1.run
+share/tinker/bench/bench-1.xyz
+share/tinker/bench/bench-2.key
+share/tinker/bench/bench-2.run
+share/tinker/bench/bench-2.xyz
+share/tinker/bench/bench-3.key
+share/tinker/bench/bench-3.run
+share/tinker/bench/bench-3.xyz
+share/tinker/bench/bench-4.dyn0
+share/tinker/bench/bench-4.key
+share/tinker/bench/bench-4.log
+share/tinker/bench/bench-4.run
+share/tinker/bench/bench-4.xyz
+share/tinker/bench/bench-5.dyn0
+share/tinker/bench/bench-5.key
+share/tinker/bench/bench-5.run
+share/tinker/bench/bench-5.xyz
+share/tinker/bench/results-2.3
+share/tinker/bench/results-2.4
+share/tinker/bench/results-2.9
+share/tinker/bench/results-3.1
+share/tinker/bench/results-3.2
+share/tinker/bench/results-3.4
+share/tinker/bench/results-3.5
+share/tinker/bench/results-3.7
+share/tinker/bench/results-3.8
+share/tinker/params/README
+share/tinker/params/amber.prm
+share/tinker/params/amberN.prm
+share/tinker/params/charmm.prm
+share/tinker/params/emr.prm
+share/tinker/params/hoch.prm
+share/tinker/params/mm2.prm
+share/tinker/params/mm3.prm
+share/tinker/params/mm3pro.prm
+share/tinker/params/opls.prm
+share/tinker/params/oplsaa.prm
+share/tinker/params/smooth.prm
+share/tinker/params/smoothaa.prm
+share/tinker/params/tinker.prm
+share/tinker/params/water.prm
+share/tinker/rasmol/rasmol.hlp
+share/tinker/test/README
+share/tinker/test/ala20.key
+share/tinker/test/ala20.xyz
+share/tinker/test/alkane.key
+share/tinker/test/alkane.xyz
+share/tinker/test/arach.int
+share/tinker/test/arach.key
+share/tinker/test/arach.xyz
+share/tinker/test/azulene.int
+share/tinker/test/azulene.key
+share/tinker/test/azulene.xyz
+share/tinker/test/bdna.int
+share/tinker/test/bdna.key
+share/tinker/test/bdna.seq
+share/tinker/test/bdna.xyz
+share/tinker/test/bearing.key
+share/tinker/test/bearing.pdb
+share/tinker/test/bearing.xyz
+share/tinker/test/bearing2.key
+share/tinker/test/bearing2.pdb
+share/tinker/test/bearing2.xyz
+share/tinker/test/benzene.int
+share/tinker/test/benzene.key
+share/tinker/test/benzene.xyz
+share/tinker/test/bowl.int
+share/tinker/test/bowl.key
+share/tinker/test/bowl.xyz
+share/tinker/test/bowl2.key
+share/tinker/test/bowl2.xyz
+share/tinker/test/bowl3.key
+share/tinker/test/bowl3.xyz
+share/tinker/test/butane.int
+share/tinker/test/butane.key
+share/tinker/test/butane.xyz
+share/tinker/test/butane2.int
+share/tinker/test/butane2.key
+share/tinker/test/butane2.xyz
+share/tinker/test/butanes.dyn
+share/tinker/test/butanes.key
+share/tinker/test/butanes.xyz
+share/tinker/test/butanex.key
+share/tinker/test/butanex.xyz
+share/tinker/test/butopls.int
+share/tinker/test/butopls.key
+share/tinker/test/butopls.xyz
+share/tinker/test/butopls2.int
+share/tinker/test/butopls2.key
+share/tinker/test/butopls2.xyz
+share/tinker/test/c5.key
+share/tinker/test/c5.seq
+share/tinker/test/c5.xyz
+share/tinker/test/c7ax.key
+share/tinker/test/c7ax.seq
+share/tinker/test/c7ax.xyz
+share/tinker/test/c7eq.key
+share/tinker/test/c7eq.seq
+share/tinker/test/c7eq.xyz
+share/tinker/test/calmodulin.key
+share/tinker/test/calmodulin.pdb
+share/tinker/test/calmodulin.seq
+share/tinker/test/calmodulin.xyz
+share/tinker/test/cpentene.key
+share/tinker/test/cpentene.xyz
+share/tinker/test/crambin.key
+share/tinker/test/crambin.min
+share/tinker/test/crambin.pdb
+share/tinker/test/crambin.seq
+share/tinker/test/crambin.super
+share/tinker/test/crambin.xyz
+share/tinker/test/crambinx.key
+share/tinker/test/crambinx.ray
+share/tinker/test/crambinx.xyz
+share/tinker/test/crown.int
+share/tinker/test/crown.key
+share/tinker/test/crown.xyz
+share/tinker/test/cychept.int
+share/tinker/test/cychept.key
+share/tinker/test/cychept.xyz
+share/tinker/test/cyclo.int
+share/tinker/test/cyclo.key
+share/tinker/test/cyclo.xyz
+share/tinker/test/cyclo2.int
+share/tinker/test/cyclo2.key
+share/tinker/test/cyclo2.xyz
+share/tinker/test/diene.int
+share/tinker/test/diene.key
+share/tinker/test/diene.xyz
+share/tinker/test/dimethane.key
+share/tinker/test/dimethane.xyz
+share/tinker/test/diwater.key
+share/tinker/test/diwater.lin
+share/tinker/test/diwater.min
+share/tinker/test/diwater.xyz
+share/tinker/test/enkephalin.int
+share/tinker/test/enkephalin.key
+share/tinker/test/enkephalin.make
+share/tinker/test/enkephalin.seq
+share/tinker/test/enkephalin.xyz
+share/tinker/test/ermer.int
+share/tinker/test/ermer.key
+share/tinker/test/ermer.xyz
+share/tinker/test/ester.key
+share/tinker/test/ester.xyz
+share/tinker/test/ethane.int
+share/tinker/test/ethane.key
+share/tinker/test/ethane.xyz
+share/tinker/test/ethanol.int
+share/tinker/test/ethanol.key
+share/tinker/test/ethanol.xyz
+share/tinker/test/ethylene.int
+share/tinker/test/ethylene.key
+share/tinker/test/ethylene.xyz
+share/tinker/test/flane.int
+share/tinker/test/flane.key
+share/tinker/test/flane.xyz
+share/tinker/test/form.key
+share/tinker/test/form.xyz
+share/tinker/test/formbig.key
+share/tinker/test/formbig.xyz
+share/tinker/test/formbox.key
+share/tinker/test/formbox.xyz
+share/tinker/test/furan.int
+share/tinker/test/furan.key
+share/tinker/test/furan.xyz
+share/tinker/test/glucose.key
+share/tinker/test/glucose.xyz
+share/tinker/test/helix.key
+share/tinker/test/helix.xyz
+share/tinker/test/hexane.int
+share/tinker/test/hexane.key
+share/tinker/test/hexane.xyz
+share/tinker/test/hexanes.dyn
+share/tinker/test/hexanes.key
+share/tinker/test/hexanes.run
+share/tinker/test/hexanes.xyz
+share/tinker/test/imidazole.int
+share/tinker/test/imidazole.key
+share/tinker/test/imidazole.xyz
+share/tinker/test/imine.int
+share/tinker/test/imine.key
+share/tinker/test/imine.xyz
+share/tinker/test/lactam.key
+share/tinker/test/lactam.xyz
+share/tinker/test/melittin.key
+share/tinker/test/melittin.pdb
+share/tinker/test/melittin.seq
+share/tinker/test/melittin.xyz
+share/tinker/test/methane.int
+share/tinker/test/methane.key
+share/tinker/test/methane.xyz
+share/tinker/test/methanol.key
+share/tinker/test/methanol.xyz
+share/tinker/test/nacl.key
+share/tinker/test/nacl.xyz
+share/tinker/test/naphthalene.key
+share/tinker/test/naphthalene.xyz
+share/tinker/test/nma.int
+share/tinker/test/nma.key
+share/tinker/test/nma.xyz
+share/tinker/test/nmabox.dyn
+share/tinker/test/nmabox.key
+share/tinker/test/nmabox.xyz
+share/tinker/test/nstilbene.int
+share/tinker/test/nstilbene.key
+share/tinker/test/nstilbene.xyz
+share/tinker/test/octane.int
+share/tinker/test/octane.key
+share/tinker/test/octane.xyz
+share/tinker/test/octane2.int
+share/tinker/test/octane2.key
+share/tinker/test/octane2.xyz
+share/tinker/test/octene.key
+share/tinker/test/octene.xyz
+share/tinker/test/palmitate.key
+share/tinker/test/palmitate.xyz
+share/tinker/test/peptide.int
+share/tinker/test/peptide.key
+share/tinker/test/peptide.make
+share/tinker/test/peptide.min
+share/tinker/test/peptide.pdb
+share/tinker/test/peptide.seq
+share/tinker/test/peptide.xyz
+share/tinker/test/phenanth.key
+share/tinker/test/phenanth.xyz
+share/tinker/test/photo.key
+share/tinker/test/photo.pdb
+share/tinker/test/photo.seq
+share/tinker/test/photo.xyz
+share/tinker/test/propane.key
+share/tinker/test/propane.ray
+share/tinker/test/propane.xyz
+share/tinker/test/propellane.int
+share/tinker/test/propellane.key
+share/tinker/test/propellane.xyz
+share/tinker/test/propyne.key
+share/tinker/test/propyne.xyz
+share/tinker/test/pyridine.int
+share/tinker/test/pyridine.key
+share/tinker/test/pyridine.xyz
+share/tinker/test/pyrrole.int
+share/tinker/test/pyrrole.key
+share/tinker/test/pyrrole.xyz
+share/tinker/test/retinoic.key
+share/tinker/test/retinoic.xyz
+share/tinker/test/sterol.key
+share/tinker/test/sterol.xyz
+share/tinker/test/styrene.int
+share/tinker/test/styrene.key
+share/tinker/test/styrene.xyz
+share/tinker/test/thiadiene.int
+share/tinker/test/thiadiene.key
+share/tinker/test/thiadiene.xyz
+share/tinker/test/thiophene.int
+share/tinker/test/thiophene.key
+share/tinker/test/thiophene.xyz
+share/tinker/test/thr.int
+share/tinker/test/thr.key
+share/tinker/test/thr.xyz
+share/tinker/test/tip5p.key
+share/tinker/test/tip5p.xyz
+share/tinker/test/water.int
+share/tinker/test/water.key
+share/tinker/test/water.xyz
+share/tinker/test/waterbig.key
+share/tinker/test/waterbig.xyz
+share/tinker/test/waterbox.dyn
+share/tinker/test/waterbox.key
+share/tinker/test/waterbox.xyz
+share/tinker/test/waterhuge.key
+share/tinker/test/waterhuge.xyz
+share/tinker/test/wateroct.dyn
+share/tinker/test/wateroct.key
+share/tinker/test/wateroct.xyz
+share/tinker/test/watersmall.dyn
+share/tinker/test/watersmall.key
+share/tinker/test/watersmall.xyz
+share/tinker/test/white.int
+share/tinker/test/white.key
+share/tinker/test/white.xyz
+share/tinker/tinker.txt
+@dirrm share/doc/tinker
+@dirrm share/examples/tinker
+@dirrm share/tinker/bench
+@dirrm share/tinker/params
+@dirrm share/tinker/rasmol
+@dirrm share/tinker/test
+@dirrm share/tinker
diff -ruN tinker.old/scripts/build_viewer tinker/scripts/build_viewer
--- tinker.old/scripts/build_viewer Wed Dec 31 18:00:00 1969
+++ tinker/scripts/build_viewer Mon Jan 15 21:21:59 2001
@@ -0,0 +1,47 @@
+#!/bin/sh
+
+# This builds the molecular viewer for tinker files. It is a modified
+# version of rasmol. One of the problems with rasmol is that is only
+# works at one color depth. This script will build three viewers at
+# different color depths, 8-bit, 16-bit, and 32-bit. The binaries are
+# called tview-8, tview-16, and tview-32 respectively.
+
+cd ${WRKSRC}/../rasmol
+
+cp Imakefile Imakefile.orig
+
+sed s@/user/ponder@${PREFIX}/share@ Imakefile > Imakefile.temp
+
+sed s@'ComplexProgramTarget(rasmol)'@'ComplexProgramTarget(tview-32)'@ \
+ Imakefile.temp > Imakefile
+
+xmkmf -a
+
+make clean && make
+
+sed -e s@'DEPTHDEF = -DTHIRTYTWOBIT'@'# DEPTHDEF = -DTHIRTYTWOBIT'@ \
+ -e s@'# DEPTHDEF = -DSIXTEENBIT'@'DEPTHDEF = -DSIXTEENBIT'@ \
+ -e s@'ComplexProgramTarget(rasmol)'@'ComplexProgramTarget(tview-16)'@ \
+ Imakefile.temp > Imakefile
+
+xmkmf -a
+
+make clean && make
+
+sed -e s@'DEPTHDEF = -DTHIRTYTWOBIT'@'# DEPTHDEF = -DTHIRTYTWOBIT'@ \
+ -e s@'# DEPTHDEF = -DEIGHTBIT'@'DEPTHDEF = -DEIGHTBIT'@ \
+ -e s@'ComplexProgramTarget(rasmol)'@'ComplexProgramTarget(tview-8)'@ \
+ Imakefile.temp > Imakefile
+
+xmkmf -a
+
+make clean && make
+
+# Restore Imakefile to original state so that rerunning this script does
+# the right thing.
+rm Imakefile.temp
+mv Imakefile.orig Imakefile
+xmkmf -a
+make clean
+
+exit 0
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