mirror of
https://git.FreeBSD.org/ports.git
synced 2025-01-23 09:10:43 +00:00
Update to 3.6.
PR: 19091 Submitted by: MAINTAINER
This commit is contained in:
Will Andrews
parent
0b6f3c90f3
commit
fd97d4c549
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=29323
@ -6,58 +6,67 @@
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#
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PORTNAME= molden
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PORTVERSION= 3.4
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PORTVERSION= 3.6
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CATEGORIES= biology
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MASTER_SITES= ftp://ftp.caos.kun.nl/pub/molgraph/molden/
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MASTER_SITES+= ftp://ftp.caos.kun.nl/pub/molgraph/molden/bin/
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DISTFILES= ${PORTNAME}${PORTVERSION}.tar.Z ${PORTNAME}${PORTVERSION}-freebsd
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EXTRACT_ONLY= molden3.4.tar.Z
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DISTNAME= ${PORTNAME}${PORTVERSION}
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EXTRACT_SUFX= .tar.Z
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EXTRACT_ONLY= ${PORTNAME}${PORTVERSION}.tar.Z
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PATCH_SITES= ftp://ftp.caos.kun.nl/pub/molgraph/molden/bin/
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PATCHFILES= ${PORTNAME}${PORTVERSION}-freebsd
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MAINTAINER= rmiya@cc.hirosaki-u.ac.jp
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RESTRICTED= "free for academic, non profit usage; do not re-distribute source and executable"
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RESTRICTED= "free for academic, non profit usage;"
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NO_CDROM= "Do not re-distribute source and executable."
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NO_PACKAGE= "Though the source codes is accessible, the author is hoping for distribution in an original binary form."
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MAKEFILE= ${WRKSRC}/makefile
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WRKSRC= ${WRKDIR}/${PORTNAME}${PORTVERSION}
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.include <bsd.port.pre.mk>
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.if ${MACHINE_ARCH} == "alpha"
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DONOTUSE_ORIGINALBINARY= yes
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.endif
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post-configure:
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@${ECHO_MSG} "********************"
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@${ECHO_MSG} "** If you want to use a larger MOLDEN,"
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@${ECHO_MSG} "** edit change_parameter, change_parameter.sh"
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@${ECHO_MSG} "** or utils/*, and run them before building it."
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@${ECHO_MSG} "********************"
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pre-build:
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.if defined(DONOTUSE_ORIGINALBINARY)
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(cd ${WRKSRC}; ${CP} makefile Makefile)
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(cd ${WRKSRC}; ./change_parameter)
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.if defined(ORIGINALBINARY)
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@${ECHO_MSG} "********************"
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@${ECHO_MSG} "** re-build with customizations"
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@${ECHO_MSG} "** maxorb: 256 -> 1024"
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@${ECHO_MSG} "** maxatm: 150 -> 300"
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@${ECHO_MSG} "** using original binary"
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@${ECHO_MSG} "********************"
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.elif defined(MYBINARY)
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@${ECHO_MSG} "********************"
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@${ECHO_MSG} "** re-build your own MOLDEN"
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@${ECHO_MSG} "********************"
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.else
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@${ECHO_MSG} "********************"
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@${ECHO_MSG} "** using original binary"
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@${ECHO_MSG} "** set ORIGINALBINARY=yes or MYBINARY=yes"
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@${ECHO_MSG} "********************"
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.endif
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do-build:
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.if defined(DONOTUSE_ORIGINALBINARY)
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(cd ${WRKSRC};${MAKE})
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.if defined(ORIGINALBINARY)
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${CP} ${DISTDIR}/${PORTNAME}${PORTVERSION}-freebsd ${WRKSRC}/molden
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.elif defined(MYBINARY)
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(cd ${WRKSRC} && ${MAKE})
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.else
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${CP} ${DISTDIR}/${PORTNAME}${PORTVERSION}-freebsd ${WRKSRC}/molden
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.endif
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pre-install:
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${RM} -rf ${PREFIX}/share/doc/molden
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.if !defined(NOPORTDOCS)
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${MKDIR} ${PREFIX}/share/doc/molden
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${MKDIR} ${PREFIX}/share/doc/molden/doc
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${MKDIR} ${PREFIX}/share/doc/molden/test
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@${ECHO_MSG} "********************"
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@${ECHO_MSG} "** set ORIGINALBINARY=yes or MYBINARY=yes"
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@${ECHO_MSG} "********************"
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.endif
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do-install:
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${INSTALL_SCRIPT} ${WRKSRC}/molden ${PREFIX}/bin/
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.if !defined(NOPORTDOCS)
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${INSTALL_DATA} ${WRKSRC}/doc/* ${PREFIX}/share/doc/molden/doc
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${INSTALL_DATA} ${WRKSRC}/test/* ${PREFIX}/share/doc/molden/test
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${MKDIR} ${PREFIX}/share/doc/molden
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${MKDIR} ${PREFIX}/share/molden/test
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${MKDIR} ${PREFIX}/share/molden/utils
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${INSTALL_DATA} ${WRKSRC}/doc/* ${PREFIX}/share/doc/molden
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${INSTALL_DATA} ${WRKSRC}/test/* ${PREFIX}/share/molden/test
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${INSTALL_DATA} ${WRKSRC}/utils/* ${PREFIX}/share/molden/utils
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.endif
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.include <bsd.port.mk>
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.include <bsd.port.post.mk>
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@ -1,2 +1,2 @@
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MD5 (molden3.4.tar.Z) = 42a0a001378aac46a84a53c7cbf90500
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MD5 (molden3.4-freebsd) = e31c3ad49d4bf73edf05682faf3e8a3a
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MD5 (molden3.6.tar.Z) = 637c1359c5dbdaeea688084d2bf0f6d0
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MD5 (molden3.6-freebsd) = c27c7e0b7e4ca0dca533ad1c1455f9cb
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@ -1,63 +1,71 @@
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*** makefile.orig Fri Dec 20 02:17:40 1996
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--- makefile Wed Apr 30 23:24:13 1997
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*** makefile.orig Mon Jan 24 23:28:24 2000
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--- makefile Wed Jun 7 04:25:36 2000
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***************
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*** 4,11 ****
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# of the shaded plots, this can vary over X-servers
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# (You can always override it with the command line flag -c0.25)
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*** 12,19 ****
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#
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# Disregard compiler warnings on rdmolf.f
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#
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! CC = cc
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! LIBS = -lX11 -lm
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# Ultrix, Dec Alpha, Linux ( and best start for Unix other than below )
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#CFLAGS = -c -DDOBACK -DHASTIMER
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--- 4,21 ----
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# of the shaded plots, this can vary over X-servers
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# (You can always override it with the command line flag -c0.25)
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#
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--- 12,37 ----
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#
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# Disregard compiler warnings on rdmolf.f
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#
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! #CC = cc
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! #LIBS = -lX11 -lm
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!
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! ###
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! # FreeBSD
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! CC = gcc
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! CFLAGS = -c -O2 -DDOBACK -DHASTIMER -I/usr/X11R6/include
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! #CC = gcc
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! CFLAGS += -c -DDOBACK -DHASTIMER -I/usr/X11R6/include
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! #FC = f77
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! FFLAGS = -O2 -Nn802 -Nx400
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! .if ${MACHINE_ARCH} == i386
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! FFLAGS += -malign-double
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! CFLAGS += -malign-double
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! .endif
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! .if ${OSVERSION} < 400005
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! FFLAGS += -Nn802 -Nx400
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! .else
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! FFLAGS += -Wno-globals -fno-globals
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! .endif
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! LIBS = -L/usr/X11R6/lib -lX11 -lm
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! LDR = f77
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! ###
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# Ultrix, Dec Alpha, Linux ( and best start for Unix other than below )
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#CFLAGS = -c -DDOBACK -DHASTIMER
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#
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***************
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*** 20,28 ****
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#LDR = fort77
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*** 49,57 ****
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# Silicon Graphics
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! CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0
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! FFLAGS =
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! LDR = f77
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! FFLAGS =
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! LDR = f77
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# AIX
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#
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--- 30,38 ----
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#LDR = fort77
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--- 67,75 ----
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# Silicon Graphics
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! #CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0
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! #FFLAGS =
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! #LDR = f77
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! #FFLAGS =
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! #LDR = f77
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# AIX
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#
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***************
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*** 104,109 ****
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--- 114,121 ----
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#If Silicon Graphics Graphics library version needed (You can do without )
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#SOBJ = silly.o
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*** 138,143 ****
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--- 156,163 ----
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# on linux with older Mesa installations try:
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#LIBSG = -L/usr/X11R6/lib -lglut -lMesaGLU -lMesaGL -lXmu -lXi -lX11 -lm
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#
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+
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+ all: molden
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+ all: molden
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molden: $(OBJS) $(SOBJ) xwin.o
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$(LDR) -o molden $(OBJS) $(SOBJ) xwin.o $(LIBS)
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molden: $(OBJS) $(SOBJ) mpdum.o xwin.o
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$(LDR) -o molden $(OBJS) $(SOBJ) mpdum.o xwin.o $(LIBS)
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@ -1,18 +1,18 @@
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*** xwin.c.orig Mon Nov 9 03:06:06 1998
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--- xwin.c Sat Nov 14 21:07:52 1998
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*** xwin.c.orig Wed May 31 20:27:01 2000
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--- xwin.c Wed Jun 7 02:34:50 2000
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***************
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*** 13,19 ****
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#include <X11/Xos.h>
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*** 15,21 ****
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#include <X11/keysym.h>
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#include <X11/cursorfont.h>
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#include <X11/Xatom.h>
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! #include <malloc.h>
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#endif
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#include <stdio.h>
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--- 13,19 ----
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#include <X11/Xos.h>
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--- 15,21 ----
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#include <X11/keysym.h>
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#include <X11/cursorfont.h>
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#include <X11/Xatom.h>
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! /* #include <malloc.h> */
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#endif
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@ -1,17 +1,19 @@
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If you want to re-build with your own customization,
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define `DONOTUSE_ORIGINALBINARY', such as:
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% make DONOTUSE_ORIGINALBINARY=yes
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Visualizing the results of molecular orbital calculations
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MO program: gaussian, gamess, mopac
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display molecule in 3D: geo-opt, single-point,
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nomal mode ... animation
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density: contour plot, 3D view
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electron density, MO coefficient
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1) MO program: gaussian, gamess, mopac, etc.
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2) display molecule in 3D: geo-opt, single-point, nomal mode (animation)
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3) density: contour plot or 3D view for electron density and MO coefficient
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Everything what you want about MO calculation can be seen.
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WWW: http://www.caos.kun.nl/~schaft/molden/molden.html
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You must set the environmental variable ether ORIGINALBINARY=yes or
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MYBINARY=yes. The latter will be used for building up your own binary,
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which is specially customized.
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web site, shown above.
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Acknowledgement: Porting to 4.0-CURRENT (__FreeBSD_version == 400005)
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and later versions have been assisted greatly by Glenn Johnson
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<gjohnson@nola.srrc.usda.gov>, thanks a lot !
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--
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rmiya
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@ -1,39 +1,51 @@
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bin/molden
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share/doc/molden/doc/figures.ps.Z
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share/doc/molden/doc/manual.ps.Z
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share/doc/molden/doc/manual.txt.Z
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share/doc/molden/test/adf.molf
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share/doc/molden/test/ampac.arc
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share/doc/molden/test/ampac.test
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share/doc/molden/test/bucky.xyz
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share/doc/molden/test/chemx.test
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share/doc/molden/test/complex2.out
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share/doc/molden/test/esp.test
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share/doc/molden/test/esp.txt
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share/doc/molden/test/fragment
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share/doc/molden/test/gamess_uk.freq
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share/doc/molden/test/gamess_uk.input
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share/doc/molden/test/gamess_uk.test1
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share/doc/molden/test/gamess_uk.test2
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share/doc/molden/test/gamess_us.h2o_631g_opt.out
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share/doc/molden/test/gamess_us.irc
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share/doc/molden/test/gamess_us_uhf_opt
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share/doc/molden/test/gaussian.freq
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share/doc/molden/test/gaussian.input
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share/doc/molden/test/gaussian.test
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share/doc/molden/test/mopac.freq
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share/doc/molden/test/mopac.test
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share/doc/molden/test/pdb.test
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share/doc/molden/test/reacpth.xyz
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share/doc/molden/test/shelx.ins
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share/doc/molden/test/surface.molf
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share/doc/molden/test/test.fdat
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share/doc/molden/test/test.mol2
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share/doc/molden/test/tinker_charmm.xyz
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share/doc/molden/test/tinker_mm3.xyz
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share/doc/molden/test/uracil.fdat
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share/doc/molden/test/uracil_gauss.out
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share/doc/molden/test/vamp.test
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@dirrm share/doc/molden/test
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@dirrm share/doc/molden/doc
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share/doc/molden/figures.ps.Z
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share/doc/molden/manual.ps.Z
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share/doc/molden/manual.txt.Z
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share/molden/test/adf.molf
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share/molden/test/ampac.arc
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share/molden/test/ampac.test
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share/molden/test/bucky.xyz
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share/molden/test/chemx.test
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share/molden/test/complex2.out
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share/molden/test/esp.test
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share/molden/test/esp.txt
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share/molden/test/fragment
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share/molden/test/gamess_uk.freq
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share/molden/test/gamess_uk.input
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share/molden/test/gamess_uk.test1
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share/molden/test/gamess_uk.test2
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share/molden/test/gamess_us.h2o_631g_opt.out
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share/molden/test/gamess_us.irc
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share/molden/test/gamess_us_uhf_opt
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share/molden/test/gaussian.freq
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share/molden/test/gaussian.input
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share/molden/test/gaussian.test
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share/molden/test/jaguar.cube
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share/molden/test/mopac.freq
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share/molden/test/mopac.test
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share/molden/test/pdb.test
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share/molden/test/reacpth.xyz
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share/molden/test/shelx.ins
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share/molden/test/surface.molf
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share/molden/test/test.fdat
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share/molden/test/test.mol2
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share/molden/test/test_homo.cube
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share/molden/test/tinker_charmm.xyz
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share/molden/test/tinker_mm3.xyz
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share/molden/test/uracil.fdat
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share/molden/test/uracil_gauss.out
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share/molden/test/vamp.test
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share/molden/utils/INFO
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share/molden/utils/ch_backspace
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share/molden/utils/ch_mxcon
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share/molden/utils/ch_par
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share/molden/utils/colors
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share/molden/utils/ircextract.awk
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share/molden/utils/molden
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share/molden/utils/multi_vrml.csh
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share/molden/utils/multi_vrml_orbitals.csh
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@dirrm share/molden/test
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@dirrm share/molden/utils
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@dirrm share/molden
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@dirrm share/doc/molden
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Loading…
Reference in New Issue
Block a user