5 files changed, 181 insertions, 165 deletions

diff --git a/biology/deft/Makefile b/biology/deft/Makefile
index 47e5bbb8b9e2..2a081c757d47 100644
--- a/biology/deft/Makefile
+++ b/biology/deft/Makefile
@@ -1,6 +1,6 @@
-# New ports collection makefile for:  DeFT
-# Date created:  1999-01-11
-# Whom:	 Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
+# New ports collection makefile for:	DeFT
+# Date created:				1999-01-11
+# Whom:					Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
 #
 # $FreeBSD$
 #
@@ -16,28 +16,38 @@ MAINTAINER=	rmiya@cc.hirosaki-u.ac.jp
 
 WRKSRC=		${WRKDIR}/${DISTNAME}/source
 
-post-configure:
-	${CP} ${FILESDIR}/Makefile.deft ${WRKSRC}/Makefile
+.include <bsd.port.pre.mk>
 
-pre-install:
-	${RM} -rf ${PREFIX}/share/doc/DeFT
-	${MKDIR} ${PREFIX}/share/doc/DeFT
-.if !defined(NOPORTDOCS)
-	${MKDIR} ${PREFIX}/share/doc/DeFT/examples
+.if ${OSVERSION} >= 400005
+# Using g77 is troublesome, then it is better to use f2c/cc.
+BUILD_DEPENDS=	fc:${PORTSDIR}/lang/f77
 .endif
 
+post-configure:
+	${CP} ${FILESDIR}/Makefile.deft ${WRKSRC}/Makefile
+
 do-install:
 	${INSTALL_PROGRAM} ${WRKSRC}/DeFT.exec ${PREFIX}/bin/
 	${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/examples/DeFT ${PREFIX}/bin/
-	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/bases ${PREFIX}/share/doc/DeFT/
+	${MKDIR} ${PREFIX}/share/doc/DeFT
+	${MKDIR} ${PREFIX}/share/DeFT
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/bases ${PREFIX}/share/DeFT/
 
 post-install:
 .if !defined(NOPORTDOCS)
-	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/README_Liability ${PREFIX}/share/doc/DeFT/
-	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/input.*  ${PREFIX}/share/doc/DeFT/
-	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/install.*  ${PREFIX}/share/doc/DeFT/
-	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/*  ${PREFIX}/share/doc/DeFT/examples/
-	${RM} -f ${PREFIX}/share/doc/DeFT/examples/DeFT*
+	${MKDIR} ${PREFIX}/share/examples/DeFT
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/README_Liability \
+		${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/input.* \
+		${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/install.* \
+		${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/README \
+		${PREFIX}/share/examples/DeFT
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/*.dft \
+		${PREFIX}/share/examples/DeFT
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/*.out \
+		${PREFIX}/share/examples/DeFT
 .endif
 
-.include <bsd.port.mk>
+.include <bsd.port.post.mk>
diff --git a/biology/deft/files/Makefile.deft b/biology/deft/files/Makefile.deft
index 2567e4881e24..92451c41cbb1 100644
--- a/biology/deft/files/Makefile.deft
+++ b/biology/deft/files/Makefile.deft
@@ -2,10 +2,18 @@
 # Makefile for DeFT
 #
 TARGET = DeFT.exec
-.if ${MACHINE_ARCH} != "i386"
-FFLAGS = -O2
-.else
-FFLAGS = -O2 -malign-double -Nn802
+FFLAGS += -w
+CFLAGS += -w
+.if ${MACHINE_ARCH} == "i386"
+FFLAGS += -malign-double
+CFLAGS += -malign-double
+.endif
+F2C = f2c
+F2CFLAGS += -w -Nn802
+.if ${OSVERSION} >= 400005
+#FC = ftn77
+FC = fc
+CFLAGS += -I${PREFIX}/include
 .endif
 LFLAGS = 
 SRCS:sh = ls *.f
@@ -16,6 +24,10 @@ all: ${TARGET}
 ${TARGET}: ${OBJS}
 	${FC} ${LFLAGS} ${OBJS} -o $@
 
+cdgrxx.o:
+	${F2C} ${F2CFLAGS} cdgrxx.f
+	${CC} ${CFLAGS} -c cdgrxx.c
+
 clean:
 	rm -f ${OBJS} ${TARGET}
 
diff --git a/biology/deft/files/patch-aa b/biology/deft/files/patch-aa
index e498e1717194..933341927f96 100644
--- a/biology/deft/files/patch-aa
+++ b/biology/deft/files/patch-aa
@@ -1,45 +1,32 @@
-*** ../examples/DeFT	Fri Aug 28 06:35:41 1998
---- ../examples/DeFT.new	Sun May  9 23:41:43 1999
-***************
-*** 1,10 ****
-  #
-! # here is the shell for running DeFT
-  #
-  
-! setenv my_directory $HOME/DeFT_2.2/examples
-! setenv DeFT_directory $HOME/DeFT_2.2
-! setenv temp_directory /scratch/tmp$$
-  
-  mkdir $temp_directory
-  cd $temp_directory
---- 1,11 ----
-+ #!/bin/csh -f
-  #
-! # running DeFT
-  #
-  
-! setenv my_directory $2
-! setenv DeFT_directory /usr/local/share/doc/DeFT
-! setenv temp_directory /usr/tmp/tmp$$
-  
-  mkdir $temp_directory
-  cd $temp_directory
-***************
-*** 19,27 ****
-  
-  chmod u+w $temp_directory/*
-  
-! cp $DeFT_directory/source/DeFT             DeFT
-! 
-! time DeFT < input >& $my_directory/$1.out
-  
-  cp new_restart $my_directory/$1.rst
-  cp espf        $my_directory/$1.espf
---- 20,26 ----
-  
-  chmod u+w $temp_directory/*
-  
-! time DeFT.exec < input >& $my_directory/$1.out
-  
-  cp new_restart $my_directory/$1.rst
-  cp espf        $my_directory/$1.espf
+--- ../examples/DeFT.orig	Thu Aug 27 16:35:41 1998
++++ ../examples/DeFT	Wed May 31 18:40:28 2000
+@@ -1,10 +1,14 @@
++#!/bin/csh -f
+ #
+-# here is the shell for running DeFT
++# running DeFT
+ #
+ 
+-setenv my_directory $HOME/DeFT_2.2/examples
+-setenv DeFT_directory $HOME/DeFT_2.2
+-setenv temp_directory /scratch/tmp$$
++setenv my_directory $2
++if (null$my_directory == null) then
++    setenv my_directory `echo $PWD`
++endif
++setenv DeFT_directory /usr/local/share/DeFT
++setenv temp_directory /usr/tmp/tmp$$
+ 
+ mkdir $temp_directory
+ cd $temp_directory
+@@ -19,9 +23,7 @@
+ 
+ chmod u+w $temp_directory/*
+ 
+-cp $DeFT_directory/source/DeFT             DeFT
+-
+-time DeFT < input >& $my_directory/$1.out
++time DeFT.exec < input >& $my_directory/$1.out
+ 
+ cp new_restart $my_directory/$1.rst
+ cp espf        $my_directory/$1.espf
diff --git a/biology/deft/pkg-descr b/biology/deft/pkg-descr
index b186e8e06ac6..7b1956635801 100644
--- a/biology/deft/pkg-descr
+++ b/biology/deft/pkg-descr
@@ -5,5 +5,11 @@ Basis sets are prepared for H to Xe.
 
 WWW: http://www.chem.uottawa.ca/DeFT.html
 
+Potring to 4.0-CURRENT (__FreeBSD_version == 400005) and later versions 
+have been assisted greatly by Glenn Johnson <gjohnson@nola.srrc.usda.gov>, 
+thanks a lot !
+He found a couple of troublesome in optimization using g77 at FreeBSD 4,
+then it is recommended to use f2c/cc.
+
 --
 rmiya
diff --git a/biology/deft/pkg-plist b/biology/deft/pkg-plist
index 35ad781fdf26..42df8676f40c 100644
--- a/biology/deft/pkg-plist
+++ b/biology/deft/pkg-plist
@@ -1,109 +1,110 @@
 bin/DeFT.exec
 bin/DeFT
 share/doc/DeFT/README_Liability
-share/doc/DeFT/bases
+share/DeFT/bases
 share/doc/DeFT/input.dvi
 share/doc/DeFT/input.ps
 share/doc/DeFT/input.tex
 share/doc/DeFT/install.dvi
 share/doc/DeFT/install.ps
 share/doc/DeFT/install.tex
-share/doc/DeFT/examples/1,3-difluorobenzene.dft
-share/doc/DeFT/examples/1,3-difluorobenzene.out
-share/doc/DeFT/examples/2-hydroxybicyclopentane.dft
-share/doc/DeFT/examples/2-hydroxybicyclopentane.out
-share/doc/DeFT/examples/README
-share/doc/DeFT/examples/acetone.dft
-share/doc/DeFT/examples/acetone.out
-share/doc/DeFT/examples/acetone_a.dft
-share/doc/DeFT/examples/acetone_a.out
-share/doc/DeFT/examples/acetone_b.dft
-share/doc/DeFT/examples/acetone_b.out
-share/doc/DeFT/examples/acetylene.dft
-share/doc/DeFT/examples/acetylene.out
-share/doc/DeFT/examples/allene.dft
-share/doc/DeFT/examples/allene.out
-share/doc/DeFT/examples/ammonia.dft
-share/doc/DeFT/examples/ammonia.out
-share/doc/DeFT/examples/benzaldehyde.dft
-share/doc/DeFT/examples/benzaldehyde.out
-share/doc/DeFT/examples/benzene.dft
-share/doc/DeFT/examples/benzene.out
-share/doc/DeFT/examples/bh4-.dft
-share/doc/DeFT/examples/bh4-.out
-share/doc/DeFT/examples/c_atom.dft
-share/doc/DeFT/examples/c_atom.out
-share/doc/DeFT/examples/ch2.dft
-share/doc/DeFT/examples/ch2.out
-share/doc/DeFT/examples/disilyl_ether.dft
-share/doc/DeFT/examples/disilyl_ether.out
-share/doc/DeFT/examples/ethane.dft
-share/doc/DeFT/examples/ethane.out
-share/doc/DeFT/examples/ethanol.dft
-share/doc/DeFT/examples/ethanol.out
-share/doc/DeFT/examples/ethylene_a.dft
-share/doc/DeFT/examples/ethylene_a.out
-share/doc/DeFT/examples/ethylene_b.dft
-share/doc/DeFT/examples/ethylene_b.out
-share/doc/DeFT/examples/f_atom.dft
-share/doc/DeFT/examples/f_atom.out
-share/doc/DeFT/examples/formaldehyde_a.dft
-share/doc/DeFT/examples/formaldehyde_a.out
-share/doc/DeFT/examples/formaldehyde_b.dft
-share/doc/DeFT/examples/formaldehyde_b.out
-share/doc/DeFT/examples/furan.dft
-share/doc/DeFT/examples/furan.out
-share/doc/DeFT/examples/hcn_a.dft
-share/doc/DeFT/examples/hcn_a.out
-share/doc/DeFT/examples/hcn_b.dft
-share/doc/DeFT/examples/hcn_b.out
-share/doc/DeFT/examples/hydroxide_a.dft
-share/doc/DeFT/examples/hydroxide_a.out
-share/doc/DeFT/examples/hydroxide_b.dft
-share/doc/DeFT/examples/hydroxide_b.out
-share/doc/DeFT/examples/hydroxide_c.dft
-share/doc/DeFT/examples/hydroxide_c.out
-share/doc/DeFT/examples/hydroxysulphane.dft
-share/doc/DeFT/examples/hydroxysulphane.out
-share/doc/DeFT/examples/malonaldehyde_a.dft
-share/doc/DeFT/examples/malonaldehyde_a.out
-share/doc/DeFT/examples/malonaldehyde_b.dft
-share/doc/DeFT/examples/malonaldehyde_b.out
-share/doc/DeFT/examples/malonaldehyde_c.dft
-share/doc/DeFT/examples/malonaldehyde_c.out
-share/doc/DeFT/examples/malonaldehyde_d.dft
-share/doc/DeFT/examples/malonaldehyde_d.out
-share/doc/DeFT/examples/malonaldehyde_e.dft
-share/doc/DeFT/examples/malonaldehyde_e.out
-share/doc/DeFT/examples/malonaldehyde_f.dft
-share/doc/DeFT/examples/malonaldehyde_f.out
-share/doc/DeFT/examples/malonaldehyde_g.dft
-share/doc/DeFT/examples/malonaldehyde_g.out
-share/doc/DeFT/examples/malonaldehyde_h.dft
-share/doc/DeFT/examples/malonaldehyde_h.out
-share/doc/DeFT/examples/malonaldehyde_i.dft
-share/doc/DeFT/examples/malonaldehyde_i.out
-share/doc/DeFT/examples/methanol.dft
-share/doc/DeFT/examples/methanol.out
-share/doc/DeFT/examples/methylamine.dft
-share/doc/DeFT/examples/methylamine.out
-share/doc/DeFT/examples/neopentane.dft
-share/doc/DeFT/examples/neopentane.out
-share/doc/DeFT/examples/nh4+.dft
-share/doc/DeFT/examples/nh4+.out
-share/doc/DeFT/examples/o2.dft
-share/doc/DeFT/examples/o2.out
-share/doc/DeFT/examples/peroxide_a.dft
-share/doc/DeFT/examples/peroxide_a.out
-share/doc/DeFT/examples/peroxide_b.dft
-share/doc/DeFT/examples/peroxide_b.out
-share/doc/DeFT/examples/peroxide_c.dft
-share/doc/DeFT/examples/peroxide_c.out
-share/doc/DeFT/examples/peroxide_d.dft
-share/doc/DeFT/examples/peroxide_d.out
-share/doc/DeFT/examples/peroxide_e.dft
-share/doc/DeFT/examples/peroxide_e.out
-share/doc/DeFT/examples/water.dft
-share/doc/DeFT/examples/water.out
-@dirrm share/doc/DeFT/examples
+share/examples/DeFT/1,3-difluorobenzene.dft
+share/examples/DeFT/1,3-difluorobenzene.out
+share/examples/DeFT/2-hydroxybicyclopentane.dft
+share/examples/DeFT/2-hydroxybicyclopentane.out
+share/examples/DeFT/README
+share/examples/DeFT/acetone.dft
+share/examples/DeFT/acetone.out
+share/examples/DeFT/acetone_a.dft
+share/examples/DeFT/acetone_a.out
+share/examples/DeFT/acetone_b.dft
+share/examples/DeFT/acetone_b.out
+share/examples/DeFT/acetylene.dft
+share/examples/DeFT/acetylene.out
+share/examples/DeFT/allene.dft
+share/examples/DeFT/allene.out
+share/examples/DeFT/ammonia.dft
+share/examples/DeFT/ammonia.out
+share/examples/DeFT/benzaldehyde.dft
+share/examples/DeFT/benzaldehyde.out
+share/examples/DeFT/benzene.dft
+share/examples/DeFT/benzene.out
+share/examples/DeFT/bh4-.dft
+share/examples/DeFT/bh4-.out
+share/examples/DeFT/c_atom.dft
+share/examples/DeFT/c_atom.out
+share/examples/DeFT/ch2.dft
+share/examples/DeFT/ch2.out
+share/examples/DeFT/disilyl_ether.dft
+share/examples/DeFT/disilyl_ether.out
+share/examples/DeFT/ethane.dft
+share/examples/DeFT/ethane.out
+share/examples/DeFT/ethanol.dft
+share/examples/DeFT/ethanol.out
+share/examples/DeFT/ethylene_a.dft
+share/examples/DeFT/ethylene_a.out
+share/examples/DeFT/ethylene_b.dft
+share/examples/DeFT/ethylene_b.out
+share/examples/DeFT/f_atom.dft
+share/examples/DeFT/f_atom.out
+share/examples/DeFT/formaldehyde_a.dft
+share/examples/DeFT/formaldehyde_a.out
+share/examples/DeFT/formaldehyde_b.dft
+share/examples/DeFT/formaldehyde_b.out
+share/examples/DeFT/furan.dft
+share/examples/DeFT/furan.out
+share/examples/DeFT/hcn_a.dft
+share/examples/DeFT/hcn_a.out
+share/examples/DeFT/hcn_b.dft
+share/examples/DeFT/hcn_b.out
+share/examples/DeFT/hydroxide_a.dft
+share/examples/DeFT/hydroxide_a.out
+share/examples/DeFT/hydroxide_b.dft
+share/examples/DeFT/hydroxide_b.out
+share/examples/DeFT/hydroxide_c.dft
+share/examples/DeFT/hydroxide_c.out
+share/examples/DeFT/hydroxysulphane.dft
+share/examples/DeFT/hydroxysulphane.out
+share/examples/DeFT/malonaldehyde_a.dft
+share/examples/DeFT/malonaldehyde_a.out
+share/examples/DeFT/malonaldehyde_b.dft
+share/examples/DeFT/malonaldehyde_b.out
+share/examples/DeFT/malonaldehyde_c.dft
+share/examples/DeFT/malonaldehyde_c.out
+share/examples/DeFT/malonaldehyde_d.dft
+share/examples/DeFT/malonaldehyde_d.out
+share/examples/DeFT/malonaldehyde_e.dft
+share/examples/DeFT/malonaldehyde_e.out
+share/examples/DeFT/malonaldehyde_f.dft
+share/examples/DeFT/malonaldehyde_f.out
+share/examples/DeFT/malonaldehyde_g.dft
+share/examples/DeFT/malonaldehyde_g.out
+share/examples/DeFT/malonaldehyde_h.dft
+share/examples/DeFT/malonaldehyde_h.out
+share/examples/DeFT/malonaldehyde_i.dft
+share/examples/DeFT/malonaldehyde_i.out
+share/examples/DeFT/methanol.dft
+share/examples/DeFT/methanol.out
+share/examples/DeFT/methylamine.dft
+share/examples/DeFT/methylamine.out
+share/examples/DeFT/neopentane.dft
+share/examples/DeFT/neopentane.out
+share/examples/DeFT/nh4+.dft
+share/examples/DeFT/nh4+.out
+share/examples/DeFT/o2.dft
+share/examples/DeFT/o2.out
+share/examples/DeFT/peroxide_a.dft
+share/examples/DeFT/peroxide_a.out
+share/examples/DeFT/peroxide_b.dft
+share/examples/DeFT/peroxide_b.out
+share/examples/DeFT/peroxide_c.dft
+share/examples/DeFT/peroxide_c.out
+share/examples/DeFT/peroxide_d.dft
+share/examples/DeFT/peroxide_d.out
+share/examples/DeFT/peroxide_e.dft
+share/examples/DeFT/peroxide_e.out
+share/examples/DeFT/water.dft
+share/examples/DeFT/water.out
 @dirrm share/doc/DeFT
+@dirrm share/examples/DeFT
+@dirrm share/DeFT