From fd97d4c549d2843926a3ba9dfea0800efac9e391 Mon Sep 17 00:00:00 2001 From: Will Andrews Date: Wed, 7 Jun 2000 16:59:47 +0000 Subject: Update to 3.6. PR: 19091 Submitted by: MAINTAINER --- biology/molden/Makefile | 69 +++++++++++++++++++--------------- biology/molden/distinfo | 4 +- biology/molden/files/patch-aa | 66 ++++++++++++++++++--------------- biology/molden/files/patch-ab | 12 +++--- biology/molden/pkg-descr | 22 ++++++----- biology/molden/pkg-plist | 86 ++++++++++++++++++++++++------------------- 6 files changed, 145 insertions(+), 114 deletions(-) (limited to 'biology') diff --git a/biology/molden/Makefile b/biology/molden/Makefile index 0912935e7531..2b919394af2d 100644 --- a/biology/molden/Makefile +++ b/biology/molden/Makefile @@ -6,58 +6,67 @@ # PORTNAME= molden -PORTVERSION= 3.4 +PORTVERSION= 3.6 CATEGORIES= biology MASTER_SITES= ftp://ftp.caos.kun.nl/pub/molgraph/molden/ -MASTER_SITES+= ftp://ftp.caos.kun.nl/pub/molgraph/molden/bin/ -DISTFILES= ${PORTNAME}${PORTVERSION}.tar.Z ${PORTNAME}${PORTVERSION}-freebsd -EXTRACT_ONLY= molden3.4.tar.Z +DISTNAME= ${PORTNAME}${PORTVERSION} +EXTRACT_SUFX= .tar.Z +EXTRACT_ONLY= ${PORTNAME}${PORTVERSION}.tar.Z + +PATCH_SITES= ftp://ftp.caos.kun.nl/pub/molgraph/molden/bin/ +PATCHFILES= ${PORTNAME}${PORTVERSION}-freebsd MAINTAINER= rmiya@cc.hirosaki-u.ac.jp -RESTRICTED= "free for academic, non profit usage; do not re-distribute source and executable" +RESTRICTED= "free for academic, non profit usage;" +NO_CDROM= "Do not re-distribute source and executable." +NO_PACKAGE= "Though the source codes is accessible, the author is hoping for distribution in an original binary form." +MAKEFILE= ${WRKSRC}/makefile -WRKSRC= ${WRKDIR}/${PORTNAME}${PORTVERSION} +.include -.if ${MACHINE_ARCH} == "alpha" -DONOTUSE_ORIGINALBINARY= yes -.endif +post-configure: + @${ECHO_MSG} "********************" + @${ECHO_MSG} "** If you want to use a larger MOLDEN," + @${ECHO_MSG} "** edit change_parameter, change_parameter.sh" + @${ECHO_MSG} "** or utils/*, and run them before building it." + @${ECHO_MSG} "********************" pre-build: -.if defined(DONOTUSE_ORIGINALBINARY) - (cd ${WRKSRC}; ${CP} makefile Makefile) - (cd ${WRKSRC}; ./change_parameter) +.if defined(ORIGINALBINARY) @${ECHO_MSG} "********************" - @${ECHO_MSG} "** re-build with customizations" - @${ECHO_MSG} "** maxorb: 256 -> 1024" - @${ECHO_MSG} "** maxatm: 150 -> 300" + @${ECHO_MSG} "** using original binary" + @${ECHO_MSG} "********************" +.elif defined(MYBINARY) + @${ECHO_MSG} "********************" + @${ECHO_MSG} "** re-build your own MOLDEN" @${ECHO_MSG} "********************" .else @${ECHO_MSG} "********************" - @${ECHO_MSG} "** using original binary" + @${ECHO_MSG} "** set ORIGINALBINARY=yes or MYBINARY=yes" @${ECHO_MSG} "********************" .endif do-build: -.if defined(DONOTUSE_ORIGINALBINARY) - (cd ${WRKSRC};${MAKE}) +.if defined(ORIGINALBINARY) + ${CP} ${DISTDIR}/${PORTNAME}${PORTVERSION}-freebsd ${WRKSRC}/molden +.elif defined(MYBINARY) + (cd ${WRKSRC} && ${MAKE}) .else - ${CP} ${DISTDIR}/${PORTNAME}${PORTVERSION}-freebsd ${WRKSRC}/molden -.endif - -pre-install: - ${RM} -rf ${PREFIX}/share/doc/molden -.if !defined(NOPORTDOCS) - ${MKDIR} ${PREFIX}/share/doc/molden - ${MKDIR} ${PREFIX}/share/doc/molden/doc - ${MKDIR} ${PREFIX}/share/doc/molden/test + @${ECHO_MSG} "********************" + @${ECHO_MSG} "** set ORIGINALBINARY=yes or MYBINARY=yes" + @${ECHO_MSG} "********************" .endif do-install: ${INSTALL_SCRIPT} ${WRKSRC}/molden ${PREFIX}/bin/ .if !defined(NOPORTDOCS) - ${INSTALL_DATA} ${WRKSRC}/doc/* ${PREFIX}/share/doc/molden/doc - ${INSTALL_DATA} ${WRKSRC}/test/* ${PREFIX}/share/doc/molden/test + ${MKDIR} ${PREFIX}/share/doc/molden + ${MKDIR} ${PREFIX}/share/molden/test + ${MKDIR} ${PREFIX}/share/molden/utils + ${INSTALL_DATA} ${WRKSRC}/doc/* ${PREFIX}/share/doc/molden + ${INSTALL_DATA} ${WRKSRC}/test/* ${PREFIX}/share/molden/test + ${INSTALL_DATA} ${WRKSRC}/utils/* ${PREFIX}/share/molden/utils .endif -.include +.include diff --git a/biology/molden/distinfo b/biology/molden/distinfo index 389918d465da..b642afeaaae4 100644 --- a/biology/molden/distinfo +++ b/biology/molden/distinfo @@ -1,2 +1,2 @@ -MD5 (molden3.4.tar.Z) = 42a0a001378aac46a84a53c7cbf90500 -MD5 (molden3.4-freebsd) = e31c3ad49d4bf73edf05682faf3e8a3a +MD5 (molden3.6.tar.Z) = 637c1359c5dbdaeea688084d2bf0f6d0 +MD5 (molden3.6-freebsd) = c27c7e0b7e4ca0dca533ad1c1455f9cb diff --git a/biology/molden/files/patch-aa b/biology/molden/files/patch-aa index f0308a8bf6ee..6abea58e5ef3 100644 --- a/biology/molden/files/patch-aa +++ b/biology/molden/files/patch-aa @@ -1,63 +1,71 @@ -*** makefile.orig Fri Dec 20 02:17:40 1996 ---- makefile Wed Apr 30 23:24:13 1997 +*** makefile.orig Mon Jan 24 23:28:24 2000 +--- makefile Wed Jun 7 04:25:36 2000 *************** -*** 4,11 **** - # of the shaded plots, this can vary over X-servers - # (You can always override it with the command line flag -c0.25) +*** 12,19 **** + # + # Disregard compiler warnings on rdmolf.f # ! CC = cc ! LIBS = -lX11 -lm # Ultrix, Dec Alpha, Linux ( and best start for Unix other than below ) - #CFLAGS = -c -DDOBACK -DHASTIMER ---- 4,21 ---- - # of the shaded plots, this can vary over X-servers - # (You can always override it with the command line flag -c0.25) + # +--- 12,37 ---- + # + # Disregard compiler warnings on rdmolf.f # ! #CC = cc ! #LIBS = -lX11 -lm ! ! ### ! # FreeBSD -! CC = gcc -! CFLAGS = -c -O2 -DDOBACK -DHASTIMER -I/usr/X11R6/include +! #CC = gcc +! CFLAGS += -c -DDOBACK -DHASTIMER -I/usr/X11R6/include ! #FC = f77 -! FFLAGS = -O2 -Nn802 -Nx400 +! .if ${MACHINE_ARCH} == i386 +! FFLAGS += -malign-double +! CFLAGS += -malign-double +! .endif +! .if ${OSVERSION} < 400005 +! FFLAGS += -Nn802 -Nx400 +! .else +! FFLAGS += -Wno-globals -fno-globals +! .endif ! LIBS = -L/usr/X11R6/lib -lX11 -lm ! LDR = f77 ! ### # Ultrix, Dec Alpha, Linux ( and best start for Unix other than below ) - #CFLAGS = -c -DDOBACK -DHASTIMER + # *************** -*** 20,28 **** - #LDR = fort77 +*** 49,57 **** + # Silicon Graphics ! CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0 -! FFLAGS = -! LDR = f77 +! FFLAGS = +! LDR = f77 # AIX # ---- 30,38 ---- - #LDR = fort77 +--- 67,75 ---- + # Silicon Graphics ! #CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0 -! #FFLAGS = -! #LDR = f77 +! #FFLAGS = +! #LDR = f77 # AIX # *************** -*** 104,109 **** ---- 114,121 ---- - - #If Silicon Graphics Graphics library version needed (You can do without ) - #SOBJ = silly.o +*** 138,143 **** +--- 156,163 ---- + # on linux with older Mesa installations try: + #LIBSG = -L/usr/X11R6/lib -lglut -lMesaGLU -lMesaGL -lXmu -lXi -lX11 -lm + # + -+ all: molden ++ all: molden - molden: $(OBJS) $(SOBJ) xwin.o - $(LDR) -o molden $(OBJS) $(SOBJ) xwin.o $(LIBS) + molden: $(OBJS) $(SOBJ) mpdum.o xwin.o + $(LDR) -o molden $(OBJS) $(SOBJ) mpdum.o xwin.o $(LIBS) diff --git a/biology/molden/files/patch-ab b/biology/molden/files/patch-ab index 2e14276a7af4..dc5d187e6a32 100644 --- a/biology/molden/files/patch-ab +++ b/biology/molden/files/patch-ab @@ -1,18 +1,18 @@ -*** xwin.c.orig Mon Nov 9 03:06:06 1998 ---- xwin.c Sat Nov 14 21:07:52 1998 +*** xwin.c.orig Wed May 31 20:27:01 2000 +--- xwin.c Wed Jun 7 02:34:50 2000 *************** -*** 13,19 **** - #include +*** 15,21 **** #include #include + #include ! #include #endif #include ---- 13,19 ---- - #include +--- 15,21 ---- #include #include + #include ! /* #include */ #endif diff --git a/biology/molden/pkg-descr b/biology/molden/pkg-descr index 2eabe40f9e9f..4c46dd9c8cb0 100644 --- a/biology/molden/pkg-descr +++ b/biology/molden/pkg-descr @@ -1,17 +1,19 @@ -If you want to re-build with your own customization, -define `DONOTUSE_ORIGINALBINARY', such as: - % make DONOTUSE_ORIGINALBINARY=yes - Visualizing the results of molecular orbital calculations - MO program: gaussian, gamess, mopac - display molecule in 3D: geo-opt, single-point, - nomal mode ... animation - density: contour plot, 3D view - electron density, MO coefficient - + 1) MO program: gaussian, gamess, mopac, etc. + 2) display molecule in 3D: geo-opt, single-point, nomal mode (animation) + 3) density: contour plot or 3D view for electron density and MO coefficient Everything what you want about MO calculation can be seen. WWW: http://www.caos.kun.nl/~schaft/molden/molden.html +You must set the environmental variable ether ORIGINALBINARY=yes or +MYBINARY=yes. The latter will be used for building up your own binary, +which is specially customized. +web site, shown above. + +Acknowledgement: Porting to 4.0-CURRENT (__FreeBSD_version == 400005) +and later versions have been assisted greatly by Glenn Johnson +, thanks a lot ! + -- rmiya diff --git a/biology/molden/pkg-plist b/biology/molden/pkg-plist index 1d01e32a498e..5f8c465338f1 100644 --- a/biology/molden/pkg-plist +++ b/biology/molden/pkg-plist @@ -1,39 +1,51 @@ bin/molden -share/doc/molden/doc/figures.ps.Z -share/doc/molden/doc/manual.ps.Z -share/doc/molden/doc/manual.txt.Z -share/doc/molden/test/adf.molf -share/doc/molden/test/ampac.arc -share/doc/molden/test/ampac.test -share/doc/molden/test/bucky.xyz -share/doc/molden/test/chemx.test -share/doc/molden/test/complex2.out -share/doc/molden/test/esp.test -share/doc/molden/test/esp.txt -share/doc/molden/test/fragment -share/doc/molden/test/gamess_uk.freq -share/doc/molden/test/gamess_uk.input -share/doc/molden/test/gamess_uk.test1 -share/doc/molden/test/gamess_uk.test2 -share/doc/molden/test/gamess_us.h2o_631g_opt.out -share/doc/molden/test/gamess_us.irc -share/doc/molden/test/gamess_us_uhf_opt -share/doc/molden/test/gaussian.freq -share/doc/molden/test/gaussian.input -share/doc/molden/test/gaussian.test -share/doc/molden/test/mopac.freq -share/doc/molden/test/mopac.test -share/doc/molden/test/pdb.test -share/doc/molden/test/reacpth.xyz -share/doc/molden/test/shelx.ins -share/doc/molden/test/surface.molf -share/doc/molden/test/test.fdat -share/doc/molden/test/test.mol2 -share/doc/molden/test/tinker_charmm.xyz -share/doc/molden/test/tinker_mm3.xyz -share/doc/molden/test/uracil.fdat -share/doc/molden/test/uracil_gauss.out -share/doc/molden/test/vamp.test -@dirrm share/doc/molden/test -@dirrm share/doc/molden/doc +share/doc/molden/figures.ps.Z +share/doc/molden/manual.ps.Z +share/doc/molden/manual.txt.Z +share/molden/test/adf.molf +share/molden/test/ampac.arc +share/molden/test/ampac.test +share/molden/test/bucky.xyz +share/molden/test/chemx.test +share/molden/test/complex2.out +share/molden/test/esp.test +share/molden/test/esp.txt +share/molden/test/fragment +share/molden/test/gamess_uk.freq +share/molden/test/gamess_uk.input +share/molden/test/gamess_uk.test1 +share/molden/test/gamess_uk.test2 +share/molden/test/gamess_us.h2o_631g_opt.out +share/molden/test/gamess_us.irc +share/molden/test/gamess_us_uhf_opt +share/molden/test/gaussian.freq +share/molden/test/gaussian.input +share/molden/test/gaussian.test +share/molden/test/jaguar.cube +share/molden/test/mopac.freq +share/molden/test/mopac.test +share/molden/test/pdb.test +share/molden/test/reacpth.xyz +share/molden/test/shelx.ins +share/molden/test/surface.molf +share/molden/test/test.fdat +share/molden/test/test.mol2 +share/molden/test/test_homo.cube +share/molden/test/tinker_charmm.xyz +share/molden/test/tinker_mm3.xyz +share/molden/test/uracil.fdat +share/molden/test/uracil_gauss.out +share/molden/test/vamp.test +share/molden/utils/INFO +share/molden/utils/ch_backspace +share/molden/utils/ch_mxcon +share/molden/utils/ch_par +share/molden/utils/colors +share/molden/utils/ircextract.awk +share/molden/utils/molden +share/molden/utils/multi_vrml.csh +share/molden/utils/multi_vrml_orbitals.csh +@dirrm share/molden/test +@dirrm share/molden/utils +@dirrm share/molden @dirrm share/doc/molden -- cgit v1.2.3