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author | Satoshi Taoka <taoka@FreeBSD.org> | 1999-05-07 06:57:52 +0000 |
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committer | Satoshi Taoka <taoka@FreeBSD.org> | 1999-05-07 06:57:52 +0000 |
commit | eb0c4e15526b319f5f2dc2c7b86530e13290f021 (patch) | |
tree | 9abeca4f47c6f74149c2bb74356ff1ef6d1a7556 /biology | |
parent | 5a653f9998d4de4d036c1fad48d1b433d9b33954 (diff) | |
download | ports-eb0c4e15526b319f5f2dc2c7b86530e13290f021.tar.gz ports-eb0c4e15526b319f5f2dc2c7b86530e13290f021.zip |
display molecular orbitals and electron densities in 2D and 3D
Submitted by: rmiya@cc.hirosaki-u.ac.jp (Ryo MIYAMOTO)
Notes
Notes:
svn path=/head/; revision=18587
Diffstat (limited to 'biology')
-rw-r--r-- | biology/molden/Makefile | 59 | ||||
-rw-r--r-- | biology/molden/distinfo | 2 | ||||
-rw-r--r-- | biology/molden/files/patch-aa | 63 | ||||
-rw-r--r-- | biology/molden/files/patch-ab | 19 | ||||
-rw-r--r-- | biology/molden/pkg-comment | 1 | ||||
-rw-r--r-- | biology/molden/pkg-descr | 18 | ||||
-rw-r--r-- | biology/molden/pkg-plist | 39 |
7 files changed, 201 insertions, 0 deletions
diff --git a/biology/molden/Makefile b/biology/molden/Makefile new file mode 100644 index 000000000000..5359f0810514 --- /dev/null +++ b/biology/molden/Makefile @@ -0,0 +1,59 @@ +# New ports collection makefile for: molden +# Version required: 3.4 +# Date created: 1998-11-14 +# Whom: rmiya +# +# $Id$ +# + +DISTNAME= molden3.4 +PKGNAME= molden-3.4 +CATEGORIES= biology +MASTER_SITES= ftp://ftp.caos.kun.nl/pub/molgraph/molden/ +MASTER_SITES+= ftp://ftp.caos.kun.nl/pub/molgraph/molden/bin/ +DISTFILES= molden3.4.tar.Z molden3.4-freebsd + +MAINTAINER= rmiya@cc.hirosaki-u.ac.jp + +EXTRACT_ONLY= molden3.4.tar.Z +RESTRICTED= "free for academic, non profit usage; do not re-distribute source and executable" + +pre-build: +.if defined(DONOTUSE_ORIGINALBINARY) + (cd ${WRKSRC}; ${CP} makefile Makefile) + (cd ${WRKSRC}; ./change_parameter) + @echo "********************" + @echo "** re-build with customizations" + @echo "** maxorb: 256 -> 1024" + @echo "** maxatm: 150 -> 300" + @echo "********************" +.else + @echo "********************" + @echo "** using original binary" + @echo "********************" +.endif + +do-build: +.if defined(DONOTUSE_ORIGINALBINARY) + (cd ${WRKSRC};${MAKE}) +.else + ${CP} ${DISTDIR}/${DISTNAME}-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 +.endif + +do-install: + strip ${WRKSRC}/molden + ${INSTALL_PROGRAM} ${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 +.endif + +.include <bsd.port.mk> diff --git a/biology/molden/distinfo b/biology/molden/distinfo new file mode 100644 index 000000000000..389918d465da --- /dev/null +++ b/biology/molden/distinfo @@ -0,0 +1,2 @@ +MD5 (molden3.4.tar.Z) = 42a0a001378aac46a84a53c7cbf90500 +MD5 (molden3.4-freebsd) = e31c3ad49d4bf73edf05682faf3e8a3a diff --git a/biology/molden/files/patch-aa b/biology/molden/files/patch-aa new file mode 100644 index 000000000000..f0308a8bf6ee --- /dev/null +++ b/biology/molden/files/patch-aa @@ -0,0 +1,63 @@ +*** makefile.orig Fri Dec 20 02:17:40 1996 +--- makefile Wed Apr 30 23:24:13 1997 +*************** +*** 4,11 **** + # of the shaded plots, this can vary over X-servers + # (You can always override it with the command line flag -c0.25) + # +! 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) + # +! #CC = cc +! #LIBS = -lX11 -lm +! +! ### +! # FreeBSD +! CC = gcc +! CFLAGS = -c -O2 -DDOBACK -DHASTIMER -I/usr/X11R6/include +! #FC = f77 +! FFLAGS = -O2 -Nn802 -Nx400 +! 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 + + # Silicon Graphics +! CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0 +! FFLAGS = +! LDR = f77 + + # AIX + # +--- 30,38 ---- + #LDR = fort77 + + # Silicon Graphics +! #CFLAGS = -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0 +! #FFLAGS = +! #LDR = f77 + + # AIX + # +*************** +*** 104,109 **** +--- 114,121 ---- + + #If Silicon Graphics Graphics library version needed (You can do without ) + #SOBJ = silly.o ++ ++ all: molden + + molden: $(OBJS) $(SOBJ) xwin.o + $(LDR) -o molden $(OBJS) $(SOBJ) xwin.o $(LIBS) diff --git a/biology/molden/files/patch-ab b/biology/molden/files/patch-ab new file mode 100644 index 000000000000..2e14276a7af4 --- /dev/null +++ b/biology/molden/files/patch-ab @@ -0,0 +1,19 @@ +*** xwin.c.orig Mon Nov 9 03:06:06 1998 +--- xwin.c Sat Nov 14 21:07:52 1998 +*************** +*** 13,19 **** + #include <X11/Xos.h> + #include <X11/keysym.h> + #include <X11/cursorfont.h> +! #include <malloc.h> + #endif + + #include <stdio.h> +--- 13,19 ---- + #include <X11/Xos.h> + #include <X11/keysym.h> + #include <X11/cursorfont.h> +! /* #include <malloc.h> */ + #endif + + #include <stdio.h> diff --git a/biology/molden/pkg-comment b/biology/molden/pkg-comment new file mode 100644 index 000000000000..5e6bf762407a --- /dev/null +++ b/biology/molden/pkg-comment @@ -0,0 +1 @@ +display molecular orbitals and electron densities in 2D and 3D diff --git a/biology/molden/pkg-descr b/biology/molden/pkg-descr new file mode 100644 index 000000000000..0335dd68510d --- /dev/null +++ b/biology/molden/pkg-descr @@ -0,0 +1,18 @@ +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 + +Everything what you want about MO calculation can be seen. + +Please check out, for more detail, the following web site. + http://www.caos.kun.nl/~schaft/molden/molden.html + +-- +rmiya diff --git a/biology/molden/pkg-plist b/biology/molden/pkg-plist new file mode 100644 index 000000000000..1d01e32a498e --- /dev/null +++ b/biology/molden/pkg-plist @@ -0,0 +1,39 @@ +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 +@dirrm share/doc/molden |