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-rw-r--r--biology/ortep3/Makefile54
-rw-r--r--biology/ortep3/distinfo1
-rw-r--r--biology/ortep3/files/Makefile.ortep316
-rw-r--r--biology/ortep3/files/extra-patch-aa424
-rw-r--r--biology/ortep3/pkg-comment1
-rw-r--r--biology/ortep3/pkg-descr24
-rw-r--r--biology/ortep3/pkg-plist74
7 files changed, 594 insertions, 0 deletions
diff --git a/biology/ortep3/Makefile b/biology/ortep3/Makefile
new file mode 100644
index 0000000..be8cd17
--- /dev/null
+++ b/biology/ortep3/Makefile
@@ -0,0 +1,54 @@
+# New ports collection makefile for: ORTEP-III
+# Version required: 1.0
+# Date created: 1999-05-08
+# Whom: Ryo MIYAMOTO
+#
+# $Id$
+#
+
+DISTNAME= ortep
+PKGNAME= ortep3-1.0
+CATEGORIES= biology
+MASTER_SITES= ftp://ftp.ccl.net/pub/chemistry/software/SOURCES/FORTRAN/ortep/
+EXTRACT_SUFX= .tar.Z
+
+MAINTAINER= rmiya@cc.hirosaki-u.ac.jp
+
+LIB_DEPENDS= pgplot.5:${PORTSDIR}/graphics/pgplot
+
+pre-patch:
+ ${CP} ${FILESDIR}/Makefile.ortep3 ${WRKDIR}/${DISTNAME}/src/Makefile
+.if defined(USEPGPLOT)
+ ${CP} ${FILESDIR}/patch-aa ${PATCHDIR}/
+ ${CP} ${FILESDIR}/patch-ab ${PATCHDIR}/
+.endif
+
+post-patch:
+.if defined(USEPGPLOT)
+ ${RM} ${PATCHDIR}/patch-aa
+ ${RM} ${PATCHDIR}/patch-ab
+.endif
+
+do-build:
+ (cd ${WRKDIR}/${DISTNAME}/src && ${MAKE} all)
+
+pre-install:
+ strip ${WRKDIR}/${DISTNAME}/src/ortep3
+ ${RM} -rf ${PREFIX}/share/doc/ortep3
+ ${MKDIR} ${PREFIX}/share/doc/ortep3
+ ${MKDIR} ${PREFIX}/share/doc/ortep3/examples
+ ${MKDIR} ${PREFIX}/share/doc/ortep3/man
+ ${MKDIR} ${PREFIX}/share/doc/ortep3/src
+
+do-install:
+ ${INSTALL_PROGRAM} ${WRKDIR}/${DISTNAME}/src/ortep3 ${PREFIX}/bin
+ ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/* \
+ ${PREFIX}/share/doc/ortep3/examples
+ ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/man/* \
+ ${PREFIX}/share/doc/ortep3/man
+ ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/src/000readme.txt \
+ ${PREFIX}/share/doc/ortep3/src
+ ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/README.1st \
+ ${PREFIX}/share/doc/ortep3
+
+.include <bsd.port.mk>
diff --git a/biology/ortep3/distinfo b/biology/ortep3/distinfo
new file mode 100644
index 0000000..518b17c
--- /dev/null
+++ b/biology/ortep3/distinfo
@@ -0,0 +1 @@
+MD5 (ortep.tar.Z) = c183517406eda8854399287042dac075
diff --git a/biology/ortep3/files/Makefile.ortep3 b/biology/ortep3/files/Makefile.ortep3
new file mode 100644
index 0000000..bd8be39
--- /dev/null
+++ b/biology/ortep3/files/Makefile.ortep3
@@ -0,0 +1,16 @@
+# Makefile for the ORTEP-III
+
+TARGET= ortep3
+SRC= ortep.f
+OBJ= ortep.o
+FFLAGS= -O2
+LFLAGS=
+
+all: ${OBJ}
+ ${FC} ${LFLAGS} -o ${TARGET} ${OBJ}
+
+ortep.o: ortep.f
+ ${FC} ${FFLAGS} -c $<
+
+clean:
+ rm -f *.o ${TARGET}
diff --git a/biology/ortep3/files/extra-patch-aa b/biology/ortep3/files/extra-patch-aa
new file mode 100644
index 0000000..05b4427
--- /dev/null
+++ b/biology/ortep3/files/extra-patch-aa
@@ -0,0 +1,424 @@
+*** src/ortep.f Tue Apr 2 01:34:17 1996
+--- src/ortep.f.pgplot Sat May 8 20:35:22 1999
+***************
+*** 5342,5366 ****
+ c *** DUMMY SCREEN OUTPUT (MAY BE REPLACED WITH SCREEN DRIVER CODE)
+ c *****************************************************************
+
+! subroutine initsc
+! return
+! end
+!
+! subroutine penwsc(penw)
+! return
+! end
+!
+! subroutine colrsc(icolor)
+! return
+! end
+!
+! subroutine pensc(x,y,ipen)
+! return
+! end
+!
+! subroutine endsc
+! return
+! end
+
+ c *** end of dummy screen output
+ c ****************************************************************
+--- 5342,5366 ----
+ c *** DUMMY SCREEN OUTPUT (MAY BE REPLACED WITH SCREEN DRIVER CODE)
+ c *****************************************************************
+
+! c subroutine initsc
+! c return
+! c end
+!
+! c subroutine penwsc(penw)
+! c return
+! c end
+!
+! c subroutine colrsc(icolor)
+! c return
+! c end
+!
+! c subroutine pensc(x,y,ipen)
+! c return
+! c end
+!
+! c subroutine endsc
+! c return
+! c end
+
+ c *** end of dummy screen output
+ c ****************************************************************
+***************
+*** 5376,5558 ****
+ c or via e-mail to tjp@astro.caltech.edu.
+ c ****************************************************************
+
+! c subroutine initsc
+! c character*10 outdev
+! c common /ns/ npf,ndraw,norient,nvar
+! c integer pgbeg
+ c
+! c xwid=11.
+! c yhgt=8.5
+ c
+ c *** The following is for PGPLOT on an X-windows system.
+! c outdev = '/XWINDOW'
+ c *** The following is for PGPLOT on an MS-DOS system.
+ c outdev = '/MS'
+ c *** The following is for PGPLOT on a Macintosh system.
+ c outdev = '/MAC'
+
+! c open(npf,status='scratch')
+
+! c if (pgbeg(0,' ',1,1) .ne. 1) call exitng(8)
+
+ c switch black and white
+! c call pgscr(0,1.,1.,1.)
+! c call pgscr(1,0.,0.,0.)
+
+ c set up drawing window
+! c call pgpage
+! c call pgqch(osize)
+! c call pgsch(0.)
+! c call pgvstd
+! c call pgwnad(0.,xwid,0.,yhgt)
+! c call pgsch(osize)
+! c call pgbox('BCT',1.,0,'BCT',1.,0)
+! c call pgsci(1)
+! c call pgsfs(2)
+! c call pgrect(10.4,11.,8.2,8.5)
+! c call pgtext(10.5,8.3,'EXIT')
+
+! c return
+! c end
+
+! c subroutine colrsc(icolor)
+ c *** set plot color
+ c *** in ORTEP icolor=0 => black
+ c *** PGPLOT is set up for 1=black
+! c common /ns/ npf,ndraw,norient,nvar
+! c icol=icolor
+! c if (icol.eq.0) icol=1
+! c nvar=icol
+! c if (ndraw.eq.1) call pgsci(icol)
+! c if (ndraw.eq.9) write (npf,111) icol
+! c 111 format('COL',1x,i2)
+! c return
+! c end
+
+! c subroutine penwsc(penw)
+ c *** change pen width
+ c *** PGPLOT measures pen width in 200ths of an inch
+! c common /ns/ npf,ndraw,norient,nvar
+! c ipenw=nint(.001*penw*200.)
+! c if (ipenw.le.0) ipenw=1
+! c if (ipenw.gt.200) ipenw=200
+! c if (ndraw.eq.1) call pgslw(ipenw)
+! c if (ndraw.eq.9) write (npf,111) ipenw
+! c 111 format('WID',1x,i3)
+! c return
+! c end
+
+! c subroutine pensc(x,y,ipen)
+ c *** move the pen
+! c common /trfac/ xtrans,ytrans
+! c common /ns/ npf,ndraw,norient,nvar
+
+! c if (ipen.eq.2) then
+! c if (ndraw.eq.1) call pgdraw(x+xtrans,y+ytrans)
+! c if (ndraw.eq.9) write (npf,111) x+xtrans,y+ytrans
+! c 111 format('LIN',2(1x,f10.6))
+! c end if
+! c if (ipen.eq.3) then
+! c if (ndraw.eq.1) call pgmove(x+xtrans,y+ytrans)
+! c if (ndraw.eq.9) write (npf,112) x+xtrans,y+ytrans
+! c 112 format('MOV',2(1x,f10.6))
+! c end if
+
+! c return
+! c end
+
+! c subroutine endsc
+! c common /ns/ npf,ndraw,norient,nvar
+
+! c call curssc
+! c close(npf)
+
+ c *** tell user to hit <enter> key
+! c call pgsci(0)
+! c call pgsfs(1)
+! c call pgrect(7.5,11.,8.2,8.5)
+! c call pgsci(1)
+! c call pgsfs(2)
+! c call pgrect(7.5,11.,8.2,8.5)
+! c call pgsci(1)
+! c call pgtext(7.6,8.3,'Hit <RETURN> or <ENTER> key')
+
+! c call pgend
+
+! c return
+! c end
+
+! c subroutine curssc
+ c *** correlate screen cursor position with atom positions and display results
+! c character ch
+! c character*21 str
+! c integer pgcurs
+! c character*6 label,alabel
+! c character*9 tomid,atomid
+! c common /trfac/ xtrans,ytrans
+! c common /ns/ npf,ndraw,norient,nvar
+!
+! c call pgsfs(1)
+! c call pgscf(1)
+! c call pgsch(1.)
+
+ c *** get cursor position
+! c 1 junk = pgcurs(x,y,ch)
+
+! c if (ch.eq.'x' .or. ch.eq.'X') return
+! c if (ch.eq.'d' .or. ch.eq.'D') return
+! c if (x.ge.10.4 .and. x.le.11. .and. y.ge.8.2 .and. y.le.8.5) return
+! c if (ichar(ch).eq.13) return
+
+ c *** initial values for variables
+! c xpt = x
+! c ypt = y
+! c adiffx = .0625
+! c adiffy = .0625
+! c odiffx = adiffx
+! c odiffy = adiffy
+! c atomid = ' '
+! c alabel = ' '
+! c iflag = 0
+! c nflag = 0
+!
+! c rewind(npf)
+!
+! c 2 read(npf,3,end=4) label,tomid,xx,yy
+! c 3 format(11x,a6,3x,a9,4x,2f8.0)
+! c diffx = abs(xx-xpt)
+! c diffy = abs(yy-ypt)
+! c if (diffx.le.adiffx .and. diffy.le.adiffy) nflag=nflag+1
+! c if (diffx.le.odiffx .and. diffy.le.odiffy) then
+! c atomid = tomid
+! c alabel = label
+! c odiffx = diffx
+! c odiffy = diffy
+! c end if
+! c go to 2
+!
+! c 4 if (nflag.eq.0) write(str,5)
+! c if (nflag.eq.1) write(str,6) alabel,atomid
+! c if (nflag.gt.1) write(str,7) alabel,atomid
+! c 5 format('Not near atom center')
+! c 6 format(a6,1x,a9)
+! c 7 format(a6,1x,a9,' + ??')
+
+ c *** erase rectangle
+! c call pgsci(0)
+! c call pgsfs(1)
+! c call pgrect(0.,2.8,8.2,8.5)
+ c *** redraw empty rectangle
+! c call pgsci(1)
+! c call pgsfs(2)
+! c call pgrect(0.,2.8,8.2,8.5)
+
+ c *** print atom information in rectangle
+! c call pgtext(0.1,8.3,str)
+
+! c go to 1
+
+! c end
+
+ c *** end of PGPLOT specific routines
+ c ****************************************************************
+--- 5376,5558 ----
+ c or via e-mail to tjp@astro.caltech.edu.
+ c ****************************************************************
+
+! subroutine initsc
+! character*10 outdev
+! common /ns/ npf,ndraw,norient,nvar
+! integer pgbeg
+ c
+! xwid=11.
+! yhgt=8.5
+ c
+ c *** The following is for PGPLOT on an X-windows system.
+! outdev = '/XWINDOW'
+ c *** The following is for PGPLOT on an MS-DOS system.
+ c outdev = '/MS'
+ c *** The following is for PGPLOT on a Macintosh system.
+ c outdev = '/MAC'
+
+! open(npf,status='scratch')
+
+! if (pgbeg(0,' ',1,1) .ne. 1) call exitng(8)
+
+ c switch black and white
+! call pgscr(0,1.,1.,1.)
+! call pgscr(1,0.,0.,0.)
+
+ c set up drawing window
+! call pgpage
+! call pgqch(osize)
+! call pgsch(0.)
+! call pgvstd
+! call pgwnad(0.,xwid,0.,yhgt)
+! call pgsch(osize)
+! call pgbox('BCT',1.,0,'BCT',1.,0)
+! call pgsci(1)
+! call pgsfs(2)
+! call pgrect(10.4,11.,8.2,8.5)
+! call pgtext(10.5,8.3,'EXIT')
+
+! return
+! end
+
+! subroutine colrsc(icolor)
+ c *** set plot color
+ c *** in ORTEP icolor=0 => black
+ c *** PGPLOT is set up for 1=black
+! common /ns/ npf,ndraw,norient,nvar
+! icol=icolor
+! if (icol.eq.0) icol=1
+! nvar=icol
+! if (ndraw.eq.1) call pgsci(icol)
+! if (ndraw.eq.9) write (npf,111) icol
+! 111 format('COL',1x,i2)
+! return
+! end
+
+! subroutine penwsc(penw)
+ c *** change pen width
+ c *** PGPLOT measures pen width in 200ths of an inch
+! common /ns/ npf,ndraw,norient,nvar
+! ipenw=nint(.001*penw*200.)
+! if (ipenw.le.0) ipenw=1
+! if (ipenw.gt.200) ipenw=200
+! if (ndraw.eq.1) call pgslw(ipenw)
+! if (ndraw.eq.9) write (npf,111) ipenw
+! 111 format('WID',1x,i3)
+! return
+! end
+
+! subroutine pensc(x,y,ipen)
+ c *** move the pen
+! common /trfac/ xtrans,ytrans
+! common /ns/ npf,ndraw,norient,nvar
+
+! if (ipen.eq.2) then
+! if (ndraw.eq.1) call pgdraw(x+xtrans,y+ytrans)
+! if (ndraw.eq.9) write (npf,111) x+xtrans,y+ytrans
+! 111 format('LIN',2(1x,f10.6))
+! end if
+! if (ipen.eq.3) then
+! if (ndraw.eq.1) call pgmove(x+xtrans,y+ytrans)
+! if (ndraw.eq.9) write (npf,112) x+xtrans,y+ytrans
+! 112 format('MOV',2(1x,f10.6))
+! end if
+
+! return
+! end
+
+! subroutine endsc
+! common /ns/ npf,ndraw,norient,nvar
+
+! call curssc
+! close(npf)
+
+ c *** tell user to hit <enter> key
+! call pgsci(0)
+! call pgsfs(1)
+! call pgrect(7.5,11.,8.2,8.5)
+! call pgsci(1)
+! call pgsfs(2)
+! call pgrect(7.5,11.,8.2,8.5)
+! call pgsci(1)
+! call pgtext(7.6,8.3,'Hit <RETURN> or <ENTER> key')
+
+! call pgend
+
+! return
+! end
+
+! subroutine curssc
+ c *** correlate screen cursor position with atom positions and display results
+! character ch
+! character*21 str
+! integer pgcurs
+! character*6 label,alabel
+! character*9 tomid,atomid
+! common /trfac/ xtrans,ytrans
+! common /ns/ npf,ndraw,norient,nvar
+!
+! call pgsfs(1)
+! call pgscf(1)
+! call pgsch(1.)
+
+ c *** get cursor position
+! 1 junk = pgcurs(x,y,ch)
+
+! if (ch.eq.'x' .or. ch.eq.'X') return
+! if (ch.eq.'d' .or. ch.eq.'D') return
+! if (x.ge.10.4 .and. x.le.11. .and. y.ge.8.2 .and. y.le.8.5) return
+! if (ichar(ch).eq.13) return
+
+ c *** initial values for variables
+! xpt = x
+! ypt = y
+! adiffx = .0625
+! adiffy = .0625
+! odiffx = adiffx
+! odiffy = adiffy
+! atomid = ' '
+! alabel = ' '
+! iflag = 0
+! nflag = 0
+!
+! rewind(npf)
+!
+! 2 read(npf,3,end=4) label,tomid,xx,yy
+! 3 format(11x,a6,3x,a9,4x,2f8.0)
+! diffx = abs(xx-xpt)
+! diffy = abs(yy-ypt)
+! if (diffx.le.adiffx .and. diffy.le.adiffy) nflag=nflag+1
+! if (diffx.le.odiffx .and. diffy.le.odiffy) then
+! atomid = tomid
+! alabel = label
+! odiffx = diffx
+! odiffy = diffy
+! end if
+! go to 2
+!
+! 4 if (nflag.eq.0) write(str,5)
+! if (nflag.eq.1) write(str,6) alabel,atomid
+! if (nflag.gt.1) write(str,7) alabel,atomid
+! 5 format('Not near atom center')
+! 6 format(a6,1x,a9)
+! 7 format(a6,1x,a9,' + ??')
+
+ c *** erase rectangle
+! call pgsci(0)
+! call pgsfs(1)
+! call pgrect(0.,2.8,8.2,8.5)
+ c *** redraw empty rectangle
+! call pgsci(1)
+! call pgsfs(2)
+! call pgrect(0.,2.8,8.2,8.5)
+
+ c *** print atom information in rectangle
+! call pgtext(0.1,8.3,str)
+
+! go to 1
+
+! end
+
+ c *** end of PGPLOT specific routines
+ c ****************************************************************
diff --git a/biology/ortep3/pkg-comment b/biology/ortep3/pkg-comment
new file mode 100644
index 0000000..243dd03
--- /dev/null
+++ b/biology/ortep3/pkg-comment
@@ -0,0 +1 @@
+The Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure
diff --git a/biology/ortep3/pkg-descr b/biology/ortep3/pkg-descr
new file mode 100644
index 0000000..29efc8d
--- /dev/null
+++ b/biology/ortep3/pkg-descr
@@ -0,0 +1,24 @@
+ORTEP-III, the Oak Ridge Thermal Ellipsoid Plot Program for Crystal
+Structure Illustrations is this one.
+
+(1) The program, examples, and online documentation are
+ available on the WWW site at
+
+ http://www.ornl.gov/ortep/ortep.html
+
+(2) If you can use `pgplot' as screen drawing routine, type
+
+ % make USEPGPLOT=yes
+
+(3) If you are not familier to `pgplot', note the followings:
+
+ Before you use ortep3 with pgplot library,
+ run pgdisp server and setenv PGPLOT_DEV as
+
+ % pgdisp &
+ % setenv PGPLOT_DEV /xdisp
+
+ then you can see the ortep-drawing on a pgplot window.
+
+--
+rmiya
diff --git a/biology/ortep3/pkg-plist b/biology/ortep3/pkg-plist
new file mode 100644
index 0000000..6544d0f
--- /dev/null
+++ b/biology/ortep3/pkg-plist
@@ -0,0 +1,74 @@
+bin/ortep3
+share/doc/ortep3/README.1st
+share/doc/ortep3/examples/000index.txt
+share/doc/ortep3/examples/ATOMS.DAT
+share/doc/ortep3/examples/READIN.F
+share/doc/ortep3/examples/README.LYSO
+share/doc/ortep3/examples/ahelix.dat
+share/doc/ortep3/examples/ahelix.hp
+share/doc/ortep3/examples/ahelix.ps
+share/doc/ortep3/examples/amylose.dat
+share/doc/ortep3/examples/amylose.hp
+share/doc/ortep3/examples/amylose.ps
+share/doc/ortep3/examples/b12.dat
+share/doc/ortep3/examples/b12.hp
+share/doc/ortep3/examples/b12.ps
+share/doc/ortep3/examples/bcc.dat
+share/doc/ortep3/examples/bcc.hp
+share/doc/ortep3/examples/bcc.ps
+share/doc/ortep3/examples/benzofuran.dat
+share/doc/ortep3/examples/benzofuran.hp
+share/doc/ortep3/examples/benzofuran.ps
+share/doc/ortep3/examples/cubane.dat
+share/doc/ortep3/examples/cubane.hp
+share/doc/ortep3/examples/cubane.ps
+share/doc/ortep3/examples/cyclobutane.dat
+share/doc/ortep3/examples/cyclobutane.hp
+share/doc/ortep3/examples/cyclobutane.ps
+share/doc/ortep3/examples/diamond.dat
+share/doc/ortep3/examples/diamond.hp
+share/doc/ortep3/examples/diamond.ps
+share/doc/ortep3/examples/fcc.dat
+share/doc/ortep3/examples/fcc.hp
+share/doc/ortep3/examples/fcc.ps
+share/doc/ortep3/examples/graphite.dat
+share/doc/ortep3/examples/graphite.hp
+share/doc/ortep3/examples/graphite.ps
+share/doc/ortep3/examples/hcp.dat
+share/doc/ortep3/examples/hcp.hp
+share/doc/ortep3/examples/hcp.ps
+share/doc/ortep3/examples/hyox3h.dat
+share/doc/ortep3/examples/hyox3h.hp
+share/doc/ortep3/examples/hyox3h.ps
+share/doc/ortep3/examples/lyso.dat
+share/doc/ortep3/examples/lyso1.hp
+share/doc/ortep3/examples/lyso1.ps
+share/doc/ortep3/examples/lyso2.hp
+share/doc/ortep3/examples/lyso2.ps
+share/doc/ortep3/examples/lyso3.hp
+share/doc/ortep3/examples/lyso3.ps
+share/doc/ortep3/examples/mgpyrin.dat
+share/doc/ortep3/examples/mgpyrin.hp
+share/doc/ortep3/examples/mgpyrin.ps
+share/doc/ortep3/examples/nacl.dat
+share/doc/ortep3/examples/nacl.hp
+share/doc/ortep3/examples/nacl.ps
+share/doc/ortep3/examples/norbornanone.dat
+share/doc/ortep3/examples/norbornanone.hp
+share/doc/ortep3/examples/norbornanone.ps
+share/doc/ortep3/examples/thiourea.dat
+share/doc/ortep3/examples/thiourea.hp
+share/doc/ortep3/examples/thiourea.ps
+share/doc/ortep3/examples/thornitrate.dat
+share/doc/ortep3/examples/thornitrate.hp
+share/doc/ortep3/examples/thornitrate.ps
+share/doc/ortep3/examples/xenate.dat
+share/doc/ortep3/examples/xenate.hp
+share/doc/ortep3/examples/xenate.ps
+@dirrm share/doc/ortep3/examples
+share/doc/ortep3/man/000readme.txt
+share/doc/ortep3/man/instrsum.ps
+@dirrm share/doc/ortep3/man
+share/doc/ortep3/src/000readme.txt
+@dirrm share/doc/ortep3/src
+@dirrm share/doc/ortep3
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