The Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure

PR:		11649
Submitted by:	Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>

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