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Code Issues Releases Activity

update from 3.7 to 3.8

Browse Source 
PR:		24371
Submitted by:	MAINTAINER
This commit is contained in:
Ying-Chieh Liao 2001-01-24 17:58:44 +00:00
parent 9ddea6faab
commit 5c6705c3ff
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=37545
18 changed files with 742 additions and 203 deletions
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64
biology/tinker/Makefile
View File

@ -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 @@ INSTALL_TARGET= rename
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
@ -44,54 +63,55 @@ post-install:
${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
${MKDIR} ${PREFIX}/share/tinker/bench
${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/*.cell \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.chair \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.dat \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.dyn0 \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.key \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.log \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.pdb \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/*.xyz \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/argon.1st \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/crambin.pdb \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.boat \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/cyclohex.chair \
${PREFIX}/share/examples/tinker
${INSTALL_DATA} ${WRKDIR}/tinker/example/formamide.cell \
${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
@ -99,6 +119,14 @@ ${PREFIX}/share/tinker/bench
${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 "

2
biology/tinker/distinfo
View File

@ -1 +1 @@
MD5 (tinker.tar.gz) = 057d58a10c3b35370b04f3239fbdce1d
MD5 (tinker.tar.gz) = e3784b524b5e8acf80b592657c457602

97
biology/tinker/files/patch-aa
View File

@ -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
@@ -486,11 +515,13 @@
xyzpdb.x \
xyzsybyl.x
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}
+.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 \

12
biology/tinker/files/patch-ab
View File

@ -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

13
biology/tinker/files/patch-ac
View File

@ -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,

7
biology/tinker/files/patch-ad
View File

@ -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

7
biology/tinker/files/patch-ae
View File

@ -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

11
biology/tinker/files/patch-af
View File

@ -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

11
biology/tinker/files/patch-ag Normal file
View File

@ -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)

5
biology/tinker/files/patch-ah Normal file
View File

@ -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

5
biology/tinker/files/patch-ai Normal file
View File

@ -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

5
biology/tinker/files/patch-aj Normal file
View File

@ -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

7
biology/tinker/files/patch-ak Normal file
View File

@ -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

7
biology/tinker/files/patch-al Normal file
View File

@ -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

15
biology/tinker/pkg-descr
View File

@ -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:

231
biology/tinker/pkg-plist
View File

@ -4,6 +4,7 @@ bin/anneal
bin/archive
bin/correlate
bin/crystal
bin/diffuse
bin/distgeom
bin/document
bin/dynamic
@ -12,8 +13,10 @@ bin/intedit
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/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
@ -43,14 +48,80 @@ bin/xyzedit
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/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
@ -59,79 +130,10 @@ 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/guide.pdf
share/doc/tinker/guide.ps.Z
share/doc/tinker/guide.txt
share/doc/tinker/license.pdf
share/doc/tinker/license.ps.Z
share/doc/tinker/license.txt
share/doc/tinker/logo.ps.Z
share/doc/tinker/spine.ps
share/doc/tinker/summary.pdf
share/doc/tinker/summary.ps
share/doc/tinker/summary.txt
share/examples/tinker/README
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.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.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.key
share/examples/tinker/formamide.log
share/examples/tinker/formamide.run
share/examples/tinker/helix.in1
share/examples/tinker/helix.key
share/examples/tinker/helix.log
share/examples/tinker/helix.run
share/examples/tinker/helix.xyz
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/params/water.prm
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/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
@ -195,13 +203,20 @@ 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
@ -221,12 +236,12 @@ 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.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/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/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.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
@ -260,11 +289,19 @@ 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
@ -287,14 +324,24 @@ 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
@ -317,6 +364,8 @@ 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
@ -337,9 +386,9 @@ share/tinker/test/white.int
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

399
biology/tinker/pkg-plist.viewer Normal file
View File

@ -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

47
biology/tinker/scripts/build_viewer Normal file
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@ -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