From 80e4b83b2e96fe6a20c4b24d90042e36ad06cf8b Mon Sep 17 00:00:00 2001 From: taoka Date: Thu, 6 May 1999 08:22:15 +0000 Subject: Plotting wavefunctions (molecular orbitals) in 3D PR: ports/8696 Submitted by: Ryo MIYAMOTO rmiya@cc.hirosaki-u.ac.jp --- biology/psi88/Makefile | 37 ++++++++++ biology/psi88/distinfo | 1 + biology/psi88/files/Makefile.top | 9 +++ biology/psi88/files/patch-aa | 116 +++++++++++++++++++++++++++++++ biology/psi88/files/patch-ba | 19 ++++++ biology/psi88/files/patch-bb | 143 +++++++++++++++++++++++++++++++++++++++ biology/psi88/pkg-comment | 1 + biology/psi88/pkg-descr | 9 +++ biology/psi88/pkg-plist | 30 ++++++++ 9 files changed, 365 insertions(+) create mode 100644 biology/psi88/Makefile create mode 100644 biology/psi88/distinfo create mode 100644 biology/psi88/files/Makefile.top create mode 100644 biology/psi88/files/patch-aa create mode 100644 biology/psi88/files/patch-ba create mode 100644 biology/psi88/files/patch-bb create mode 100644 biology/psi88/pkg-comment create mode 100644 biology/psi88/pkg-descr create mode 100644 biology/psi88/pkg-plist diff --git a/biology/psi88/Makefile b/biology/psi88/Makefile new file mode 100644 index 000000000000..81909bdad9e3 --- /dev/null +++ b/biology/psi88/Makefile @@ -0,0 +1,37 @@ +# New ports collection makefile for: Psi88 +# Version required: 88-1.0 +# Date created: 1998-11-11 +# Whom: Ryo MIYAMOTO +# +# $Id: Makefile,v 1.1.1.1 1999/04/01 08:09:45 taoka Exp $ +# + +DISTNAME= psi88 +PKGNAME= psi88-1.0 +CATEGORIES= misc biology +MASTER_SITES= ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/psi88/ +EXTRACT_SUFX= .tar.Z + +MAINTAINER= rmiya@cc.hirosaki-u.ac.jp + +pre-patch: + ${MV} ${WRKSRC}/src/makefile ${WRKSRC}/src/Makefile + +pre-build: + ${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile + +post-install: + ln -s ${PREFIX}/bin/PSI2PS ${PREFIX}/bin/PSI2 + ${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/unix/preplot ${PREFIX}/bin/ + ${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/unix/rpsi1 ${PREFIX}/bin/ + ${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/unix/rpsi2 ${PREFIX}/bin/ + ${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/unix/rpsicon ${PREFIX}/bin/ +.if !defined(NOPORTDOCS) + ${MKDIR} ${PREFIX}/share/doc/psi88 + ${MKDIR} ${PREFIX}/share/doc/psi88/examples + ${INSTALL_MAN} ${WRKDIR}/${DISTNAME}/README ${PREFIX}/share/doc/psi88 + ${INSTALL_MAN} ${WRKDIR}/${DISTNAME}/psi88.doc ${PREFIX}/share/doc/psi88 + ${INSTALL_MAN} ${WRKDIR}/${DISTNAME}/examples/* ${PREFIX}/share/doc/psi88/examples +.endif + +.include diff --git a/biology/psi88/distinfo b/biology/psi88/distinfo new file mode 100644 index 000000000000..4fde2ad89d10 --- /dev/null +++ b/biology/psi88/distinfo @@ -0,0 +1 @@ +MD5 (psi88.tar.Z) = acccd40ac46430089ec053aa396da41c diff --git a/biology/psi88/files/Makefile.top b/biology/psi88/files/Makefile.top new file mode 100644 index 000000000000..8b1ab0338d92 --- /dev/null +++ b/biology/psi88/files/Makefile.top @@ -0,0 +1,9 @@ +all: + (cd src/ && make all) + +install: + (cd src/ && make install) + +clean: + (cd src/ && make clean) + diff --git a/biology/psi88/files/patch-aa b/biology/psi88/files/patch-aa new file mode 100644 index 000000000000..0dbcb2dfa792 --- /dev/null +++ b/biology/psi88/files/patch-aa @@ -0,0 +1,116 @@ +*** src/Makefile.orig Sat May 25 04:04:15 1991 +--- src/Makefile Thu Nov 12 11:20:18 1998 +*************** +*** 27,37 **** + # level and when it is working, increase the optimization level. So far + # optimization has never caused problems with this program. + # +! # SGI 4D series flags + # + f77 = f77 +! FFLAGS = -w0 -O4 -G 64 +! LFLAGS = -lfastm -lfpe -s + # + # SUN Sparc series flags version 1.3 or later compiler + # +--- 27,43 ---- + # level and when it is working, increase the optimization level. So far + # optimization has never caused problems with this program. + # +! # FreeBSD + # + f77 = f77 +! FFLAGS = -O3 -Wall +! LFLAGS = +! # +! # SGI 4D series flags +! # +! #f77 = f77 +! #FFLAGS = -w0 -O4 -G 64 +! #LFLAGS = -lfastm -lfpe -s + # + # SUN Sparc series flags version 1.3 or later compiler + # +*************** +*** 60,66 **** + # Place your G88/G90 util library definition here if you wish to + # compile chk2psi + # +! G90LIB = /usr/people/frisch/g90/libg90.a + # + # define the directory where the executables will reside + # usually /usr/local/bin or ~/bin to put it in your own directory +--- 66,72 ---- + # Place your G88/G90 util library definition here if you wish to + # compile chk2psi + # +! #G90LIB = /usr/people/frisch/g90/libg90.a + # + # define the directory where the executables will reside + # usually /usr/local/bin or ~/bin to put it in your own directory +*************** +*** 84,96 **** + ####################################################################### + # + +! all: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT chk2psi $(EXTRAS) + + # + # Install in the executable directory - may need to be superuser + # depending on where you decide to put it (/usr/local/bin for instance) + # +! install: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT chk2psi $(EXTRAS) + mv PSI1 $(BIN) + chmod +rx $(BIN)/PSI1 + mv PSICON $(BIN) +--- 90,104 ---- + ####################################################################### + # + +! # all: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT chk2psi $(EXTRAS) +! all: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT $(EXTRAS) + + # + # Install in the executable directory - may need to be superuser + # depending on where you decide to put it (/usr/local/bin for instance) + # +! #install: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT chk2psi $(EXTRAS) +! install: PSI1 PSICON PSI2CT PSI2HP PSI2PS PREPLOT $(EXTRAS) + mv PSI1 $(BIN) + chmod +rx $(BIN)/PSI1 + mv PSICON $(BIN) +*************** +*** 99,106 **** + chmod +rx $(BIN)/PREPLOT + mv PSI2* $(BIN) + chmod +rx $(BIN)/PSI2* +! mv chk2psi $(BIN) +! chmod +rx $(BIN)/chk2psi + + # + # This is the Density matrix generation program (PSI1/88) +--- 107,115 ---- + chmod +rx $(BIN)/PREPLOT + mv PSI2* $(BIN) + chmod +rx $(BIN)/PSI2* +! +! # mv chk2psi $(BIN) +! # chmod +rx $(BIN)/chk2psi + + # + # This is the Density matrix generation program (PSI1/88) +*************** +*** 164,169 **** + # Clean up when done + # + clean : +! touch a.out foo.o core foo.u foo.f17 foo.22 + rm -f a.out *.o core *.u *.f17 *.f2* + +--- 173,178 ---- + # Clean up when done + # + clean : +! touch a.out foo.o core foo.u foo.f17 foo.22 + rm -f a.out *.o core *.u *.f17 *.f2* + diff --git a/biology/psi88/files/patch-ba b/biology/psi88/files/patch-ba new file mode 100644 index 000000000000..494065d08251 --- /dev/null +++ b/biology/psi88/files/patch-ba @@ -0,0 +1,19 @@ +*** unix/rpsi1.orig Sat May 25 03:50:02 1991 +--- unix/rpsi1 Thu Nov 12 11:25:41 1998 +*************** +*** 10,16 **** + # + # Run PSI1/88 using cmdlin.psi1 as input + # +! time ./PSI1 < $1.psi1 + # + # remove any old files with the target name + # +--- 10,16 ---- + # + # Run PSI1/88 using cmdlin.psi1 as input + # +! time PSI1 < $1.psi1 + # + # remove any old files with the target name + # diff --git a/biology/psi88/files/patch-bb b/biology/psi88/files/patch-bb new file mode 100644 index 000000000000..7ffeacd6497f --- /dev/null +++ b/biology/psi88/files/patch-bb @@ -0,0 +1,143 @@ +*** unix/rpsi2.orig Sat May 25 03:50:02 1991 +--- unix/rpsi2 Thu Nov 12 23:41:19 1998 +*************** +*** 13,79 **** + if ($1 == '-hp') goto noargs + if ($1 == '-ct') goto noargs + echo -n 'no [-ps][-pk][-hp][-ct] options - attempting to run PSI2 ' +! /bin/time PSI2 < $1.psi2 + else + if ($argv[1] == '-hp') then + echo "Generating contours ... please wait." +! /bin/time PSI2HP < $2.psi2 + echo -n "Renaming HP Plotter file to "$2".hpp" +! mv -f fort.10 $2.hpp + echo "Done" + else if ($argv[2] == '-hp') then + echo "Generating contours ... please wait." +! /bin/time PSI2HP < $1.psi2 + echo -n "Renaming HP Plotter file to "$1".hpp" +! mv -f fort.10 $1.hpp + echo "Done" + else if ($argv[1] == '-ct') then + echo "Generating contours ... please wait." +! /bin/time PSI2CT < $2.psi2 + echo -n "Plotting for ChemText ... " + echo -n "Renaming ChemText Metafile to "$2".met" +! mv -f fort.10 $2.met + echo "Done" + else if ($argv[2] == '-ct') then + echo "Generating contours ... please wait." +! /bin/time PSI2CT < $1.psi2 + echo -n "Renaming ChemText Metafile to "$1".met" + mv -f fort.10 $1.met + echo "Done" + else if ($argv[1] == '-pk') then + echo "Generating contours ... please wait." + # setenv OUTPUT_DEVICE PostScript +! /bin/time PSI2PS < $2.psi2 + echo -n "Renaming PostScript file to "$2".ps" + mv -f psplot $argv[2].ps + echo "Done" + else if ($argv[2] == '-pk') then + echo "Generating contours ... please wait." + # setenv OUTPUT_DEVICE PostScript +! /bin/time PSI2PS < $1.psi2 + echo -n "Renaming PostScript file to "$1".ps" + mv -f psplot $argv[1].ps + echo "Done" + else if ($argv[1] == '-ps') then + echo "Generating contours ... please wait." + setenv OUTPUT_DEVICE PostScript +! /bin/time PSI2 < $2.psi2 + #SYSV echo -n "Plotting on the LaserWriter ... ";lp -c /tmp/ps_plot$USER + #SYSV rm -f /tmp/ps_plot$USER +! #BSD echo -n "Plotting on the LaserWriter ... ";lpr -r /tmp/ps_plot$USER + +! echo ' edit command file to choose print options, then remove this line' + + echo "Done" + else if ($argv[2] == '-ps') then + echo "Generating contours ... please wait." + setenv OUTPUT_DEVICE PostScript +! /bin/time PSI2 < $1.psi2 + #SYSV echo -n "Plotting on the LaserWriter ... ";lp -c /tmp/ps_plot$USER + #SYSV rm -f /tmp/ps_plot$USER +! #BSD echo -n "Plotting on the LaserWriter ... ";lpr -r /tmp/ps_plot$USER + +! echo ' edit command file to choose print options, then remove this line' + + echo "Done" + else +--- 13,83 ---- + if ($1 == '-hp') goto noargs + if ($1 == '-ct') goto noargs + echo -n 'no [-ps][-pk][-hp][-ct] options - attempting to run PSI2 ' +! time PSI2 < $1.psi2 +! # PSI2 is linked to PSI2PS, then output file `psplot' will moved to $argv[1].ps +! echo ': PSI2 is PSI2PS, now' +! mv -f psplot $argv[1].ps +! echo "Done" + else + if ($argv[1] == '-hp') then + echo "Generating contours ... please wait." +! time PSI2HP < $2.psi2 + echo -n "Renaming HP Plotter file to "$2".hpp" +! mv -f fort.66 $2.hpp + echo "Done" + else if ($argv[2] == '-hp') then + echo "Generating contours ... please wait." +! time PSI2HP < $1.psi2 + echo -n "Renaming HP Plotter file to "$1".hpp" +! mv -f fort.66 $1.hpp + echo "Done" + else if ($argv[1] == '-ct') then + echo "Generating contours ... please wait." +! time PSI2CT < $2.psi2 + echo -n "Plotting for ChemText ... " + echo -n "Renaming ChemText Metafile to "$2".met" +! mv -f fort.66 $2.met + echo "Done" + else if ($argv[2] == '-ct') then + echo "Generating contours ... please wait." +! time PSI2CT < $1.psi2 + echo -n "Renaming ChemText Metafile to "$1".met" + mv -f fort.10 $1.met + echo "Done" + else if ($argv[1] == '-pk') then + echo "Generating contours ... please wait." + # setenv OUTPUT_DEVICE PostScript +! time PSI2PS < $2.psi2 + echo -n "Renaming PostScript file to "$2".ps" + mv -f psplot $argv[2].ps + echo "Done" + else if ($argv[2] == '-pk') then + echo "Generating contours ... please wait." + # setenv OUTPUT_DEVICE PostScript +! time PSI2PS < $1.psi2 + echo -n "Renaming PostScript file to "$1".ps" + mv -f psplot $argv[1].ps + echo "Done" + else if ($argv[1] == '-ps') then + echo "Generating contours ... please wait." + setenv OUTPUT_DEVICE PostScript +! time PSI2 < $2.psi2 + #SYSV echo -n "Plotting on the LaserWriter ... ";lp -c /tmp/ps_plot$USER + #SYSV rm -f /tmp/ps_plot$USER +! echo -n "Plotting on the LaserWriter ... ";lpr -r /tmp/ps_plot$USER + +! #echo ' edit command file to choose print options, then remove this line' + + echo "Done" + else if ($argv[2] == '-ps') then + echo "Generating contours ... please wait." + setenv OUTPUT_DEVICE PostScript +! time PSI2 < $1.psi2 + #SYSV echo -n "Plotting on the LaserWriter ... ";lp -c /tmp/ps_plot$USER + #SYSV rm -f /tmp/ps_plot$USER +! echo -n "Plotting on the LaserWriter ... ";lpr -r /tmp/ps_plot$USER + +! #echo ' edit command file to choose print options, then remove this line' + + echo "Done" + else diff --git a/biology/psi88/pkg-comment b/biology/psi88/pkg-comment new file mode 100644 index 000000000000..00fcd0b7c031 --- /dev/null +++ b/biology/psi88/pkg-comment @@ -0,0 +1 @@ +Plotting wavefunctions (molecular orbitals) in 3D diff --git a/biology/psi88/pkg-descr b/biology/psi88/pkg-descr new file mode 100644 index 000000000000..21dfa84672c9 --- /dev/null +++ b/biology/psi88/pkg-descr @@ -0,0 +1,9 @@ +PSI/88 Version 1.0 by W. L. Jorgensen & D. L. Severance + +To plot wavefunctions in three dimensions from +semi-empirical and most popular ab initio basis sets. +Valence semi-empirical, STO-3G, 3-21++G(*) and +6-31++G(d,p) basis sets are implemented for atoms +H-Ar. + +WWW: http://zarbi.chem.yale.edu/programs/psi88.html diff --git a/biology/psi88/pkg-plist b/biology/psi88/pkg-plist new file mode 100644 index 000000000000..ce0007c57359 --- /dev/null +++ b/biology/psi88/pkg-plist @@ -0,0 +1,30 @@ +bin/PSI1 +bin/PSICON +bin/PSI2CT +bin/PSI2HP +bin/PSI2PS +bin/PSI2 +bin/PREPLOT +bin/preplot +bin/rpsi1 +bin/rpsi2 +bin/rpsicon +share/doc/psi88/psi88.doc +share/doc/psi88/README +share/doc/psi88/examples/ad634a.psi1 +share/doc/psi88/examples/ad634a.psi2 +share/doc/psi88/examples/ad634a.psicon +share/doc/psi88/examples/ad635a.psi1 +share/doc/psi88/examples/ad635a.psi2 +share/doc/psi88/examples/ad635a.psicon +share/doc/psi88/examples/ad636a.psi1 +share/doc/psi88/examples/ad636a.psi2 +share/doc/psi88/examples/ad636a.psicon +share/doc/psi88/examples/ch3cl.psi1 +share/doc/psi88/examples/ch3cl.psi2 +share/doc/psi88/examples/ch3cl.psicon +share/doc/psi88/examples/test.psi1 +share/doc/psi88/examples/test.psi2 +share/doc/psi88/examples/test.psicon +@dirrm share/doc/psi88/examples +@dirrm share/doc/psi88 -- cgit