[SCM] Packaging for coot branch, master, updated. upstream/0.7-11-g91eea54
Picca Frédéric-Emma?==?UTF-8?Q?nuel
picca at debian.org
Sat Jan 12 14:33:48 UTC 2013
The following commit has been merged in the master branch:
commit 2eace76cd59e4a20907931ca7b9d6fa91dd3a948
Author: Picca Frédéric-Emmanuel <picca at debian.org>
Date: Sat Jan 12 15:23:51 2013 +0100
now it compiles.
diff --git a/debian/control b/debian/control
index ffc588d..c3683ac 100644
--- a/debian/control
+++ b/debian/control
@@ -7,7 +7,7 @@ Build-Depends: debhelper (>= 9), autotools-dev, dh-autoreconf,
libgsl0-dev, libglib2.0-dev, libgtk2.0-dev,
libgtkglext1-dev, freeglut3-dev, libgnomecanvas2-dev,
libgoocanvas-dev, python-dev, python-gtk2-dev, swig (>= 1.3.36), texinfo,
- imagemagick, ghostscript, sharutils
+ imagemagick, ghostscript, sharutils, libcurl4-gnutls-dev
Standards-Version: 3.9.1
Homepage: http://www.biop.ox.ac.uk/coot/
Vcs-Bzr: http://bazaar.launchpad.net/~mok0/coot/ubuntu
diff --git a/debian/coot.install b/debian/coot.install
index 4e3f4d2..fb57cfb 100644
--- a/debian/coot.install
+++ b/debian/coot.install
@@ -1,4 +1,5 @@
-debian/tmp/usr/bin
-debian/tmp/usr/share/icons
+usr/bin
+usr/lib/*/*.so.*
+usr/share/icons
debian/coot.desktop /usr/share/applications
debian/coots-nest /usr/bin
diff --git a/debian/patches/0001-lbg_makefile.am.patch b/debian/patches/0001-lbg_makefile.am.patch
deleted file mode 100644
index ba7a46a..0000000
--- a/debian/patches/0001-lbg_makefile.am.patch
+++ /dev/null
@@ -1,21 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: lbg_makefile.am
-
----
- lbg/Makefile.am | 2 +-
- 1 file changed, 1 insertion(+), 1 deletion(-)
-
-diff --git a/lbg/Makefile.am b/lbg/Makefile.am
-index 4a7095a..cfecdbc 100644
---- a/lbg/Makefile.am
-+++ b/lbg/Makefile.am
-@@ -51,7 +51,7 @@ lidia_LDADD = \
- EXTRA_DIST=lbg.glade $(appicon_DATA) lbg-callbacks.cc
-
- subpkgdatadir = $(pkgdatadir)
--subpkgdata_DATA = lbg.glade lbg-callbacks.cc
-+subpkgdata_DATA = lbg.glade
-
- check_PROGRAMS = test_lbg_functions
- test_lbg_functions_SOURCES = test_lbg_functions.cc
diff --git a/debian/patches/0002-application_path.patch b/debian/patches/0002-application_path.patch
deleted file mode 100644
index 5f07adc..0000000
--- a/debian/patches/0002-application_path.patch
+++ /dev/null
@@ -1,42 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: application_path
-
----
- python/coot_utils.py | 16 ++++++++++++++++
- 1 file changed, 16 insertions(+)
-
-diff --git a/python/coot_utils.py b/python/coot_utils.py
-index 38757d3..4721a4e 100644
---- a/python/coot_utils.py
-+++ b/python/coot_utils.py
-@@ -29,6 +29,15 @@ annotations = []
- global default_ball_and_stick_selection
- default_ball_and_stick_selection = "//A/1-2"
-
-+# program_name_user is a global dictionary, that allows the user to
-+# specify the location of programs. The dictionary is consulted by the
-+# find_exe function. Example:
-+# program_name_user['refmac5'] = '/home/joe/bin/my_refmac'
-+# This python statement can be placed in $HOME/.coot.py, or in a
-+# a .py file in the directory $HOME/.coot_preferences/
-+global program_name_user
-+program_name_user = {}
-+
- # for mingw debug
- global have_mingw
- have_mingw = False
-@@ -2935,6 +2944,13 @@ def find_exe(*args):
-
- program_name = args[0]
-
-+ # Attempt to look up the binary's path in the user-defined
-+ # dictionary.
-+ if program_name_user.has_key(args[0]):
-+ program_name = program_name_user[args[0]]
-+ print "INFO:: looking for user-defined program:", program_name
-+ #;
-+
- # we shall check for full path names first
- if (os.path.isfile(program_name)):
- return program_name
diff --git a/debian/patches/0003-command-line.patch b/debian/patches/0003-command-line.patch
deleted file mode 100644
index 49ba14f..0000000
--- a/debian/patches/0003-command-line.patch
+++ /dev/null
@@ -1,24 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: command-line
-
----
- src/command-line.hh | 4 ++++
- 1 file changed, 4 insertions(+)
-
-diff --git a/src/command-line.hh b/src/command-line.hh
-index 8900f64..26658de 100644
---- a/src/command-line.hh
-+++ b/src/command-line.hh
-@@ -34,7 +34,11 @@ public:
- update_self = 0;
- do_graphics = 1; // use graphics by default
- disable_state_script_writing = 0; // don't disable, by default
-+#if defined(USE_PYTHON) && !defined(USE_GUILE)
-+ script_is_python_flag = 1;
-+#else
- script_is_python_flag = 0;
-+#endif
- small_screen_display = 0; // default is no small screen
- use_splash_screen = 1;
- alternate_splash_screen_file_name = ""; // unset, tested vs blank.
diff --git a/debian/patches/0004-configure-fftw-prefix.patch b/debian/patches/0004-configure-fftw-prefix.patch
deleted file mode 100644
index 8c99a41..0000000
--- a/debian/patches/0004-configure-fftw-prefix.patch
+++ /dev/null
@@ -1,75 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: configure-fftw-prefix
-
----
- configure.in | 10 ++++++++++
- macros/clipper.m4 | 20 ++++++++++----------
- 2 files changed, 20 insertions(+), 10 deletions(-)
-
-diff --git a/configure.in b/configure.in
-index 3da2744..b3acba3 100644
---- a/configure.in
-+++ b/configure.in
-@@ -108,6 +108,16 @@ AM_PATH_MMDB(, [echo Error locating necessary mmdb; exit 1],,)
-
- AM_WITH_MMDBSSM
-
-+dnl Before we check for Clipper, determine if we need a prefix
-+dnl for the single-precision fftw libraries
-+
-+AC_ARG_WITH([fftw-library-prefix],
-+ AS_HELP_STRING([--with-fftw-library-prefix],
-+ [Prepend this prefix to names of fftw single-precision libraries
-+ (default is blank, could be "s")]),
-+ [ct_cv_fftw_library_prefix=$withval],
-+ [ct_cv_fftw_library_prefix=])
-+
- dnl Check for Clipper. we exit if clipper is not found.
- #
- AM_PATH_CLIPPER(, [echo Error locating Clipper - a CNS-enabled version of Clipper \(2.1-090520-ac or later\) is required now; exit 1],AC_MSG_ERROR([Cannot find Clipper]))
-diff --git a/macros/clipper.m4 b/macros/clipper.m4
-index 8899e41..4a3e9e2 100644
---- a/macros/clipper.m4
-+++ b/macros/clipper.m4
-@@ -37,10 +37,11 @@ AC_DEFUN([AM_PATH_CLIPPER],
- AC_PROVIDE([AM_PATH_CLIPPER])
-
-
--AC_ARG_WITH(clipper-prefix, [ --with-clipper-prefix=PFX Prefix where Clipper has been built],
-- clipper_prefix="$withval",
-- clipper_prefix="")
--
-+AC_ARG_WITH([clipper-prefix],
-+ AS_HELP_STRING([--with-clipper-prefix=PFX],
-+ [Prefix where Clipper has been built]),
-+ [clipper_prefix=$withval],
-+ [clipper_prefix=""])
-
- saved_LIBS="$LIBS"
- saved_CFLAGS="$CFLAGS"
-@@ -64,10 +65,9 @@ if test x$clipper_prefix != x; then
- # Note, I do not know how the boost libs work, so I do not include them.
- # FIXME?
-
-- # HACK! FIXME
-- # added lz, we should have proper autoconf check for this.
-- #
-- fftw_pre=
-+ # fftw_pre is set by the configure option --with-fftw-library-prefix=s
-+ # typical values "s" or blank.
-+ fftw_pre=$ct_cv_fftw_library_prefix
-
- # ccp4c=gpp4 mac hack, irritating Bill no doubt. This ccp4c libs
- # thing will go away when clipper is fixed to know about its
-@@ -99,8 +99,8 @@ else
- CCP4_LIBS=-lccp4c
- fi
-
-- # this needs to be 'configured' - typically either s or blank.
-- fftw_pre=
-+ # fftw_pre is set by configure - value is typically either s or blank.
-+ fftw_pre=$ct_cv_fftw_library_prefix
-
- CLIPPER_CXXFLAGS="$CCP4_CFLAGS"
- CLIPPER_LDOPTS="-lclipper-ccp4 -lclipper-cif -lclipper-phs -lclipper-contrib -lclipper-mmdb -lclipper-minimol -lclipper-cns -lclipper-core $CCP4_LIBS $MMDB_LIBS -l${fftw_pre}rfftw -l${fftw_pre}fftw -lz -lm"
diff --git a/debian/patches/0005-coot-history.patch b/debian/patches/0005-coot-history.patch
deleted file mode 100644
index a03b08a..0000000
--- a/debian/patches/0005-coot-history.patch
+++ /dev/null
@@ -1,31 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: coot-history
-
----
- src/globjects.cc | 10 ++++++++++
- 1 file changed, 10 insertions(+)
-
-diff --git a/src/globjects.cc b/src/globjects.cc
-index 42c1a2b..dcc156a 100644
---- a/src/globjects.cc
-+++ b/src/globjects.cc
-@@ -836,8 +836,18 @@ int graphics_info_t::graphics_sample_step = 1;
- int graphics_info_t::dynamic_map_zoom_offset = 0;
-
- // history
-+#ifdef USE_PYTHON
- short int graphics_info_t::python_history = 1; // on
-+#else
-+short int graphics_info_t::python_history = 0; // off
-+#endif
-+
-+#ifdef USE_GUILE
- short int graphics_info_t::guile_history = 1; // on
-+#else
-+short int graphics_info_t::guile_history = 0; // off
-+#endif
-+
- coot::history_list_t graphics_info_t::history_list;
-
- // build one residue, n trials:
diff --git a/debian/patches/0006-splash-screen.patch b/debian/patches/0006-splash-screen.patch
deleted file mode 100644
index 4e7ee64..0000000
--- a/debian/patches/0006-splash-screen.patch
+++ /dev/null
@@ -1,21 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: splash-screen
-
----
- src/gtk2-interface.c | 2 +-
- 1 file changed, 1 insertion(+), 1 deletion(-)
-
-diff --git a/src/gtk2-interface.c b/src/gtk2-interface.c
-index d616065..e57e5ae 100644
---- a/src/gtk2-interface.c
-+++ b/src/gtk2-interface.c
-@@ -12292,7 +12292,7 @@ create_splash_screen_window (void)
- gtk_window_set_position (GTK_WINDOW (splash_screen_window), GTK_WIN_POS_CENTER);
- gtk_window_set_type_hint (GTK_WINDOW (splash_screen_window), GDK_WINDOW_TYPE_HINT_SPLASHSCREEN);
-
-- image7052 = create_pixmap (splash_screen_window, "coot-0.6.1.png");
-+ image7052 = create_pixmap (splash_screen_window, "ubuntu-splash.png");
- gtk_widget_show (image7052);
- gtk_container_add (GTK_CONTAINER (splash_screen_window), image7052);
-
diff --git a/debian/patches/0007-ac_init.patch b/debian/patches/0007-ac_init.patch
deleted file mode 100644
index 1ebf4d7..0000000
--- a/debian/patches/0007-ac_init.patch
+++ /dev/null
@@ -1,28 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:01 +0100
-Subject: ac_init
-
----
- configure.in | 5 ++---
- 1 file changed, 2 insertions(+), 3 deletions(-)
-
-diff --git a/configure.in b/configure.in
-index b3acba3..9151886 100644
---- a/configure.in
-+++ b/configure.in
-@@ -26,13 +26,12 @@ dnl
- dnl Process this file with autoconf to produce a configure script.
-
- # AC_INIT package-name version-number
--AC_INIT(configure.in)
-+AC_INIT(coot, 0.7-pre-1, paul.emsley at bioch.ox.ac.uk)
-
--AM_INIT_AUTOMAKE(coot, 0.7-pre-1)
-+AM_INIT_AUTOMAKE
- # for old versions of automake
- # AM_CONFIG_HEADER(config.h)
-
--
- dnl Pick up the macros.
- AM_ACLOCAL_INCLUDE(macros)
- AC_CONFIG_MACRO_DIR(macros)
diff --git a/debian/patches/0008-convenience-libraries.patch b/debian/patches/0008-convenience-libraries.patch
deleted file mode 100644
index 163a158..0000000
--- a/debian/patches/0008-convenience-libraries.patch
+++ /dev/null
@@ -1,320 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:02 +0100
-Subject: convenience-libraries
-
----
- analysis/Makefile.am | 2 +-
- angles/Makefile.am | 2 +-
- build/Makefile.am | 2 +-
- ccp4mg-utils/Makefile.am | 2 +-
- compat/Makefile.am | 2 +-
- coords/Makefile.am | 2 +-
- coot-surface/Makefile.am | 2 +-
- coot-utils/Makefile.am | 2 +-
- cootaneer/Makefile.am | 2 +-
- db-main/Makefile.am | 2 +-
- density-contour/Makefile.am | 2 +-
- geometry/Makefile.am | 2 +-
- high-res/Makefile.am | 2 +-
- ideal/Makefile.am | 2 +-
- lbg/Makefile.am | 2 +-
- lidia-core/Makefile.am | 2 +-
- ligand/Makefile.am | 2 +-
- mini-mol/Makefile.am | 2 +-
- protein_db/Makefile.am | 2 +-
- skeleton/Makefile.am | 2 +-
- surface/Makefile.am | 2 +-
- tw/Makefile.am | 2 +-
- utils/Makefile.am | 2 +-
- 23 files changed, 23 insertions(+), 23 deletions(-)
-
-diff --git a/analysis/Makefile.am b/analysis/Makefile.am
-index e2f1680..4f7666a 100644
---- a/analysis/Makefile.am
-+++ b/analysis/Makefile.am
-@@ -1,5 +1,5 @@
-
--lib_LTLIBRARIES=libcoot-analysis.la
-+noinst_LTLIBRARIES=libcoot-analysis.la
-
- include_HEADERS=bfkurt.hh
-
-diff --git a/angles/Makefile.am b/angles/Makefile.am
-index f2fb15d..47c93a9 100644
---- a/angles/Makefile.am
-+++ b/angles/Makefile.am
-@@ -1,5 +1,5 @@
-
--lib_LTLIBRARIES=libcoot-AngleInfo.la
-+noinst_LTLIBRARIES=libcoot-AngleInfo.la
-
- EXTRA_DIST = \
- angle-torsion-autogen.awk
-diff --git a/build/Makefile.am b/build/Makefile.am
-index 5a3bcb6..482e216 100644
---- a/build/Makefile.am
-+++ b/build/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-cabuild.la
-+noinst_LTLIBRARIES=libcoot-cabuild.la
-
- include_HEADERS = CalphaBuild.hh
-
-diff --git a/ccp4mg-utils/Makefile.am b/ccp4mg-utils/Makefile.am
-index 715fcfd..f36c5c2 100644
---- a/ccp4mg-utils/Makefile.am
-+++ b/ccp4mg-utils/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libccp4mg-utils.la
-+noinst_LTLIBRARIES=libccp4mg-utils.la
-
- include_HEADERS = geomutil.h mgtree.h cartesian.h matrix.h quat.h ppmutil.h
-
-diff --git a/compat/Makefile.am b/compat/Makefile.am
-index 903dca4..b364c05 100644
---- a/compat/Makefile.am
-+++ b/compat/Makefile.am
-@@ -1,6 +1,6 @@
-
-
--lib_LTLIBRARIES = libcoot-compat.la
-+noinst_LTLIBRARIES = libcoot-compat.la
- include_HEADERS = coot-getopt.h
- libcoot_compat_la_SOURCES = getopt.c getopt1.c
-
-diff --git a/coords/Makefile.am b/coords/Makefile.am
-index 2768e78..af6a489 100644
---- a/coords/Makefile.am
-+++ b/coords/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-coords.la
-+noinst_LTLIBRARIES=libcoot-coords.la
-
- include_HEADERS = Bond_lines.h Cartesian.h cos-sin.h \
- mmdb.h mmdb-extras.h utils.h mmdb-crystal.h Bond_lines_ext.h \
-diff --git a/coot-surface/Makefile.am b/coot-surface/Makefile.am
-index 1b524fc..03ae09c 100644
---- a/coot-surface/Makefile.am
-+++ b/coot-surface/Makefile.am
-@@ -22,7 +22,7 @@ INCLUDES = -I$(top_srcdir)/surface \
- -I$(top_srcdir)/coot-utils \
- $(MMDB_CXXFLAGS) $(CLIPPER_CXXFLAGS) $(GTKGL_CFLAGS) $(GLUT_CFLAGS)
-
--lib_LTLIBRARIES = libcoot-surface.la
-+noinst_LTLIBRARIES = libcoot-surface.la
-
- libcoot_surface_la_SOURCES = \
- coot-surface.cc coot-surface.hh rgbreps.cc rgbreps.h
-diff --git a/coot-utils/Makefile.am b/coot-utils/Makefile.am
-index 0c3585a..3f1af54 100644
---- a/coot-utils/Makefile.am
-+++ b/coot-utils/Makefile.am
-@@ -25,7 +25,7 @@ if COOT_USE_PYTHON
- WITH_PYTHON_CFLAGS=-DUSE_PYTHON
- endif
-
--lib_LTLIBRARIES= libcoot-coord-utils.la libcoot-shelx.la libcoot-coord-extras.la libcoot-map-utils.la libcoot-map-heavy.la
-+noinst_LTLIBRARIES= libcoot-coord-utils.la libcoot-shelx.la libcoot-coord-extras.la libcoot-map-utils.la libcoot-map-heavy.la
-
- include_HEADERS = peak-search.hh coot-trim.hh \
- coot-coord-utils.hh coot-map-utils.hh coot-coord-extras.hh \
-diff --git a/cootaneer/Makefile.am b/cootaneer/Makefile.am
-index 3a1d720..93b3e92 100644
---- a/cootaneer/Makefile.am
-+++ b/cootaneer/Makefile.am
-@@ -28,7 +28,7 @@ cootaneer_demo_LDADD = ./libcootaneer.la $(CLIPPER_LIBS) $(MMDB_LIBS)
-
- noinst_PROGRAMS = cootaneer-demo
-
--lib_LTLIBRARIES=libcootaneer.la
-+noinst_LTLIBRARIES=libcootaneer.la
-
- libcootaneer_la_SOURCES = buccaneer-lib.cpp buccaneer-prot.cpp \
- buccaneer-sequence.cpp cootaneer-sequence.cpp \
-diff --git a/db-main/Makefile.am b/db-main/Makefile.am
-index 3a5269b..5293f87 100644
---- a/db-main/Makefile.am
-+++ b/db-main/Makefile.am
-@@ -1,5 +1,5 @@
-
--lib_LTLIBRARIES=libcoot-db-main.la
-+noinst_LTLIBRARIES=libcoot-db-main.la
-
- AM_CXXFLAGS = \
- -DPKGDATADIR='"$(pkgdatadir)"' \
-diff --git a/density-contour/Makefile.am b/density-contour/Makefile.am
-index a4cec3f..c717103 100644
---- a/density-contour/Makefile.am
-+++ b/density-contour/Makefile.am
-@@ -22,7 +22,7 @@ COORD_INCLUDES = -I$(top_srcdir)/coords
-
- INCLUDES = $(COORD_INCLUDES) $(CLIPPER_CXXFLAGS)
-
--lib_LTLIBRARIES = libcoot-isosurface.la
-+noinst_LTLIBRARIES = libcoot-isosurface.la
-
- include_HEADERS = Vectors.h CIsoSurface.h density-contour-triangles.hh
-
-diff --git a/geometry/Makefile.am b/geometry/Makefile.am
-index 5ebad79..f676853 100644
---- a/geometry/Makefile.am
-+++ b/geometry/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-geometry.la
-+noinst_LTLIBRARIES=libcoot-geometry.la
-
- EXTRA_DIST = notes Makefile.simple
-
-diff --git a/high-res/Makefile.am b/high-res/Makefile.am
-index 9864702..e843d37 100644
---- a/high-res/Makefile.am
-+++ b/high-res/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-high-res.la
-+noinst_LTLIBRARIES=libcoot-high-res.la
-
- include_HEADERS = high-res.hh coot-atom-graph.hh coot-node-info.hh \
- sequence-assignment.hh
-diff --git a/ideal/Makefile.am b/ideal/Makefile.am
-index 6d1bc28..28278f2 100644
---- a/ideal/Makefile.am
-+++ b/ideal/Makefile.am
-@@ -23,7 +23,7 @@
- # should be set by autoconf
- # GSL_LIBS = -lgsl -lgslcblas -lm
-
--lib_LTLIBRARIES=libcoot-ideal.la
-+noinst_LTLIBRARIES=libcoot-ideal.la
-
- EXTRA_DIST = notes Makefile.simple molmantest.cc test-indexing.hh test-indexing.cc
-
-diff --git a/lbg/Makefile.am b/lbg/Makefile.am
-index cfecdbc..6ba58ee 100644
---- a/lbg/Makefile.am
-+++ b/lbg/Makefile.am
-@@ -1,5 +1,5 @@
-
--lib_LTLIBRARIES=libcoot-lidia.la
-+noinst_LTLIBRARIES=libcoot-lidia.la
-
- INCLUDES = \
- -I$(top_srcdir)/lidia-core \
-diff --git a/lidia-core/Makefile.am b/lidia-core/Makefile.am
-index b2a0092..d406677 100644
---- a/lidia-core/Makefile.am
-+++ b/lidia-core/Makefile.am
-@@ -15,7 +15,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-lidia-core.la
-+noinst_LTLIBRARIES=libcoot-lidia-core.la
-
- include_HEADERS = lbg-shared.hh lbg-molfile.hh lig-build.hh
-
-diff --git a/ligand/Makefile.am b/ligand/Makefile.am
-index 38b8d2c..1dc8009 100644
---- a/ligand/Makefile.am
-+++ b/ligand/Makefile.am
-@@ -19,7 +19,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-ligand.la
-+noinst_LTLIBRARIES=libcoot-ligand.la
-
- EXTRA_DIST = Makefile.simple read-dunbrack.awk
-
-diff --git a/mini-mol/Makefile.am b/mini-mol/Makefile.am
-index ad9f962..be57a79 100644
---- a/mini-mol/Makefile.am
-+++ b/mini-mol/Makefile.am
-@@ -18,7 +18,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-mini-mol.la
-+noinst_LTLIBRARIES=libcoot-mini-mol.la
-
- include_HEADERS = mini-mol.hh mini-mol-utils.hh atom-quads.hh
-
-diff --git a/protein_db/Makefile.am b/protein_db/Makefile.am
-index edd2124..de10bf7 100644
---- a/protein_db/Makefile.am
-+++ b/protein_db/Makefile.am
-@@ -17,7 +17,7 @@
- # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
- # 02110-1301, USA
-
--lib_LTLIBRARIES=libcoot-protein-db.la
-+noinst_LTLIBRARIES=libcoot-protein-db.la
-
- INCLUDES= $(CLIPPER_CXXFLAGS) $(MMDB_CXXFLAGS)
-
-diff --git a/skeleton/Makefile.am b/skeleton/Makefile.am
-index 9987fb9..8735655 100644
---- a/skeleton/Makefile.am
-+++ b/skeleton/Makefile.am
-@@ -19,7 +19,7 @@
- # 02110-1301, USA
-
-
--lib_LTLIBRARIES=libcoot-skeleton.la
-+noinst_LTLIBRARIES=libcoot-skeleton.la
-
- INCLUDES = \
- -I$(top_srcdir)/geometry \
-diff --git a/surface/Makefile.am b/surface/Makefile.am
-index 8cb8432..da75e75 100644
---- a/surface/Makefile.am
-+++ b/surface/Makefile.am
-@@ -3,7 +3,7 @@ INCLUDES = -I$(top_srcdir)/coot-utils $(MMDB_CXXFLAGS) $(CLIPPER_CXXFLAGS) $(FFT
-
- AM_CXXFLAGS = $(OPENMP_CFLAGS)
-
--lib_LTLIBRARIES = libccp4mg-surface.la
-+noinst_LTLIBRARIES = libccp4mg-surface.la
-
- EXTRA_DIST = surface.cpp surface.h \
- CXXTorusTriangle.cpp \
-diff --git a/tw/Makefile.am b/tw/Makefile.am
-index 8a15db6..74adbdc 100644
---- a/tw/Makefile.am
-+++ b/tw/Makefile.am
-@@ -34,7 +34,7 @@ INCLUDES = \
- # don't make this yet, just carry it around.
- EXTRA_DIST = cootsound.c
-
--lib_LTLIBRARIES=libcoot-tw.la
-+noinst_LTLIBRARIES=libcoot-tw.la
-
- include_HEADERS = coot-tw.hh
-
-diff --git a/utils/Makefile.am b/utils/Makefile.am
-index e12de87..a23a60c 100644
---- a/utils/Makefile.am
-+++ b/utils/Makefile.am
-@@ -24,7 +24,7 @@ INCLUDES = \
- AM_CXXFLAGS = $(COOT_WINDOWS_CFLAGS) \
- -DPKGDATADIR='"$(pkgdatadir)"'
-
--lib_LTLIBRARIES=libcoot-utils.la
-+noinst_LTLIBRARIES=libcoot-utils.la
-
- include_HEADERS = coot-utils.hh coot-fasta.hh
-
diff --git a/debian/patches/0009-doc_makefile.am.patch b/debian/patches/0009-doc_makefile.am.patch
deleted file mode 100644
index 69abc09..0000000
--- a/debian/patches/0009-doc_makefile.am.patch
+++ /dev/null
@@ -1,21 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: doc_makefile.am
-
----
- doc/Makefile.am | 4 ++++
- 1 file changed, 4 insertions(+)
-
-diff --git a/doc/Makefile.am b/doc/Makefile.am
-index cdd534b..315827c 100644
---- a/doc/Makefile.am
-+++ b/doc/Makefile.am
-@@ -1,4 +1,8 @@
-
-+info_TEXINFOS = coot-user-manual.texi
-+
-+MAKEINFO = makeinfo --no-split
-+
- EXTRA_DIST = coot.tex derivatives.tex tutorial.tex coot-plain-2.ps \
- function-filter.scsh functions.tex derivatives-part.tex \
- reference.tex crib-sheet.tex coot-user-manual.texi \
diff --git a/debian/patches/0010-refman.patch b/debian/patches/0010-refman.patch
deleted file mode 100644
index c57d4c8..0000000
--- a/debian/patches/0010-refman.patch
+++ /dev/null
@@ -1,196 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: refman
-
----
- doc/coot-reference-manual.texi | 72 ++++++++++++++++++++++++++--------------
- 1 file changed, 47 insertions(+), 25 deletions(-)
-
-diff --git a/doc/coot-reference-manual.texi b/doc/coot-reference-manual.texi
-index ee0e274..c78ade8 100644
---- a/doc/coot-reference-manual.texi
-+++ b/doc/coot-reference-manual.texi
-@@ -2,22 +2,24 @@
- @c @input palatino
-
- @c %**start of header
-- at setfilename coot.info
-+ at setfilename coot-reference-manual.info
-+ at include versref.texi
- @settitle The Coot Reference Manual
- @c %**end of header
-
-- at dircategory The Molecular Modelling program Coot
-+ at dircategory Science
- @direntry
--* Coot: (coot). The Coot Reference Manual.
-+* Coot: (coot-reference-manual). The Coot Reference Manual.
- @end direntry
-
- @titlepage
- @title The Coot Reference Manual
-+ at subtitle for version @value{VERSION}, @value{UPDATED}
-
-- at flushright
--Paul Emsley
-- at email{emsley@@ysbl.york.ac.uk}
-- at end flushright
-+ at c @flushright
-+ at author Paul Emsley
-+ at email{paul.emsley at bioch.ox.ac.uk}
-+ at c @end flushright
-
- @vskip 10mm
-
-@@ -29,7 +31,7 @@ Paul Emsley
- @c @copying is not understood by tex2dvi on bubbles - Grrr!
- @c @insertcopying
- @end titlepage
--
-+
- @c Output the table of contents at the beginning.
- @contents
-
-@@ -44,9 +46,18 @@ Paul Emsley
- @c nodes.
-
- @ifnottex
-- at node Top
-+ at node Top, Acknowledgments, (dir), (dir)
- @top Coot Reference Manual
-- at c @insertcopying : FIXME see above.
-+
-+ at c @insertcopying
-+
-+ at menu
-+* Acknowledgments::
-+* Design Overview::
-+* Exported Functions::
-+* Index::
-+ at end menu
-+
- @end ifnottex
-
-
-@@ -90,11 +101,11 @@ fixes and built the software from source code:
-
- @itemize
- @item William G. Scott
-- at item Bernhard Lohkamp
-- at item Joel Bard
-- at item Ezra Peisach
-+ at item Bernhard Lohkamp
-+ at item Joel Bard
-+ at item Ezra Peisach
- @item Alex Schuettelkopf
-- at item Charlie Bond
-+ at item Charlie Bond
- @item Ethan Merritt
- @end itemize
-
-@@ -127,12 +138,18 @@ a crystallographer.} and Duncan McRee (and their co-workers).
-
-
- @c -------------------------------------------------------------
-- at node Design Overview
-+ at node Design Overview, Exported Functions, Acknowledgments, Top
- @chapter Design Overview
- @c -------------------------------------------------------------
-
-+ at menu
-+* Why?::
-+* Hacker's Guide::
-+* Validation::
-+ at end menu
-+
-+ at node Why?, Hacker's Guide, Design Overview, Design Overview
- @section Why?
-- at node Why?
-
- ``Why does Coot exist?'' you might ask. ``Given that other molecular
- graphics @footnote{molecular graphics with protein modeling and
-@@ -155,8 +172,12 @@ design, GUI, toolkit and aesthetic decisions - for good or bad
- to various shades of Microsoft Windows operating systems than the CCP4MG
- developers.}.
-
-+ at node Hacker's Guide, Validation, Why?, Design Overview
- @section Hacker's Guide
-- at node Hacker's Guide
-+
-+ at menu
-+* GUI::
-+ at end menu
-
- The are several core libraries that are fundamental to Coot:
-
-@@ -166,8 +187,8 @@ The are several core libraries that are fundamental to Coot:
- @item GTk+: GNU's GUI toolkit.
- @end itemize
-
-+ at node GUI, , Hacker's Guide, Hacker's Guide
- @subsection GUI
-- at node GUI
- The GUI is almost entirely built using glade. Glade writes out its
- code in pure C. This causes a problem. @file{src/interface.h} and
- @file{src/support.h} both get regenerated in ``C mode'' every time
-@@ -194,7 +215,7 @@ to the scripting level. These function declarations are in
- state variables go via @file{c-interface.h}.
-
- Notice that MMDB functions are not allowed in
--this interface @footnote{because SWIG chokes on them}.
-+this interface @footnote{because SWIG chokes on them}.
-
- @subsection Scripting
- So, SWIG uses @file{c-interface.h} to generate the python/scheme
-@@ -202,12 +223,13 @@ scripting interface. The scripting language is chosen at
- configure-time using either @command{--with-guile} or
- @command{--with-python}.
-
-+ at node Validation, , Hacker's Guide, Design Overview
- @section Validation
- As I write this, a few of us are cobbling together a XML-based system
- for validation. We think that validation data should be presented as
- XML data that can be passed between packages and programs. Either the
- program itself will output the data, or we will write a wrapper to
--turn the output into the appropriate XML format.
-+turn the output into the appropriate XML format.
-
- These XML data will be then available for use in the molecular
- graphics and will provide information for a ``Next Unusual Feature''
-@@ -215,12 +237,12 @@ button. The library to provide the XML cabability for this is expat,
- the same library used in Perl's XML::Parser, Python's XML parser
- Pyexpat and Mozilla's XML parser.
-
-- at subsection Example: Temperature Factor Analysis
-+ at subsection Example: Temperature Factor Analysis
- Recall that the kurtosis of a distribution, @math{k} is given by:
-
- @c \begin{equation}
- @c \label{eq:kurtosis}
-- at c k = \frac{\Sigma(X_i - \mu)^4} {N \sigma^4} - 3
-+ at c k = \frac{\Sigma(X_i - \mu)^4} {N \sigma^4} - 3
- @c \end{equation}
-
- We calculate the kurtosis for the isotropic temperature factors for
-@@ -232,7 +254,7 @@ This is an example of how we expect validation data to be presented to
- molecular graphics programs.
-
- @c ----------------------------------------------------
-- at node Exported Functions
-+ at node Exported Functions, Index, Design Overview, Top
- @chapter Exported Functions
- @c ----------------------------------------------------
-
-@@ -247,10 +269,10 @@ open the door to user-defined menus and (I hope) encourage 3rd-party
- coot scripts.
-
-
-- at include functions.texi
-+ at c @include functions.texi
-
-
-- at node Index
-+ at node Index, , Exported Functions, Top
- @unnumbered Index
-
- @printindex cp
diff --git a/debian/patches/0011-userman.patch b/debian/patches/0011-userman.patch
deleted file mode 100644
index 7382463..0000000
--- a/debian/patches/0011-userman.patch
+++ /dev/null
@@ -1,1999 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: userman
-
----
- doc/coot-user-manual.texi | 654 +++++++++++++++++++++++----------------------
- 1 file changed, 328 insertions(+), 326 deletions(-)
-
-diff --git a/doc/coot-user-manual.texi b/doc/coot-user-manual.texi
-index 2e7f0b4..f82887f 100644
---- a/doc/coot-user-manual.texi
-+++ b/doc/coot-user-manual.texi
-@@ -1,12 +1,13 @@
- \input texinfo @c -*-texinfo-*-
-- at input palatino
-+ at c @input palatino
-
- @c %**start of header
-- at setfilename coot.info
-+ at setfilename coot-user-manual.info
-+ at include versuser.texi
- @settitle The Coot User Manual
-- at c %**end of header
-+ at c %**end of header
-
-- at dircategory The molecular graphics application Coot
-+ at dircategory Science
- @direntry
- * Coot: (coot-user-manual). The Coot User Manual.
- @end direntry
-@@ -38,9 +39,10 @@
-
- @titlepage
- @title The Coot User Manual
-+ at subtitle for version @value{VERSION}, @value{UPDATED}
-
- @flushright
--Paul Emsley
-+Paul Emsley
- @email{paul dot emsley at bioch dot ox dot ac dot uk}
- @end flushright
-
-@@ -49,7 +51,7 @@ Paul Emsley
- @image{coot-plain-2,127mm}
-
-
-- at c The following two commands start the copyright page.
-+ at c The following two commands start the copyright page.
- @page
- @vskip 0pt plus 1filll
- @c @copying is not understood by tex2dvi on bubbles - Grrr!
-@@ -225,7 +227,7 @@ Modelling and Building
- * Moving Molecules/Ligands::
- * Modifying the Labels on the Model/Fit/Refine dialog::
-
--Regularization and Real Space Refinement
-+Regularization and Real Space Refinement
-
- * Dictionary::
- * Sphere Refinement::
-@@ -234,7 +236,7 @@ Regularization and Real Space Refinement
- * The UNK residue type::
- * Moving Zero Occupancy Atoms::
-
--Map-Related Features
-+Map-Related Features
-
- * Maps in General::
- * Create a Map::
-@@ -255,7 +257,7 @@ Map-Related Features
- * Map Transformation::
- * Export Map::
-
--Validation
-+Validation
-
- * Ramachandran Plots::
- * Chiral Volumes::
-@@ -295,11 +297,11 @@ This document is the Coot User Manual, giving an overview of the
- interactive features. Other documentation includes the
- @cindex reference manual
- Coot Reference Manual and the Coot
-- at c @cindex{tutorial}
-+ at c @cindex{tutorial}
- Tutorial. These documents should be distributed with
- the source code.
-
-- at menu
-+ at menu
- * Citing Coot::
- * What is Coot?::
- * What Coot is Not::
-@@ -349,11 +351,11 @@ If using "SSM Superposition", please cite:
-
-
-
--The reference for the the Electron Density Server is:
-+The reference for the the Electron Density Server is:
-
- @quotation
- GJ Kleywegt, MR Harris, JY Zou, TC Taylor, A W@"ahlby, TA Jones (2004),
--"The Uppsala Electron-Density Server",
-+"The Uppsala Electron-Density Server",
- @emph{Acta Crystallographica Section D-Biological Crystallography} @strong{60}, 2240-2249.
-
- Please also cite the primary literature for the received structures.
-@@ -368,7 +370,7 @@ Please also cite the primary literature for the received structures.
- Coot is a molecular graphics application. Its primary focus is
- crystallographic macromolecular model-building and manipulation rather
- than representation @emph{i.e.} more like Frodo than Rasmol.
-- at c @cindex{Rasmol}.
-+ at c @cindex{Rasmol}.
- Having said that, Coot can work with small molecule (SHELXL) and electron
- microscopy data, be used for homology modelling, make passably pretty
- pictures and display NMR structures.
-@@ -406,7 +408,7 @@ Linux at footnote{so far only 8.2 verified.} and MacOS X (10.2). The sgi
- Coot binaries should also work on IRIX.
-
-
-- at c @footnote{including Cygwin, but currently coot is ``unstable'' on a Cygwin system.}.
-+ at c @footnote{including Cygwin, but currently coot is ``unstable'' on a Cygwin system.}.
-
- If you want to port to some other operating system, you are welcome
- @footnote{it's Free Software after all and I could give you a
-@@ -425,45 +427,45 @@ Coot responds to several environment variables that modify its
- behaviour.
-
- @itemize
-- at item @env{COOT_STANDARD_RESIDUES}
-+ at item @env{COOT_STANDARD_RESIDUES}
- The filename of the pdb file
- containing the standard amino acid residues in ``standard
- conformation'' @footnote{as it is known in Clipper.}
-- at item @env{COOT_SCHEME_DIR}
-+ at item @env{COOT_SCHEME_DIR}
- The directory containing standard (part of the distribution) scheme
-- files
-- at item @env{COOT_SCHEME_EXTRAS_DIR}
-+ files
-+ at item @env{COOT_SCHEME_EXTRAS_DIR}
- A ':'-separated list of directories containing bespoke scheme files.
- This variable is not set by default. If you set it, Coot will test
-- each ':'-separated string that it points to a directory, and if it does,
-+ each ':'-separated string that it points to a directory, and if it does,
- Coot will load all the @t{.scm} files in that directory.
-- at item @env{COOT_PYTHON_EXTRAS_DIR}
-+ at item @env{COOT_PYTHON_EXTRAS_DIR}
- A ':'-separated list of directories containing bespoke python files.
- This variable is not set by default. If you set it, Coot will test
-- each ':'-separated string that it points to a directory, and if it does,
-+ each ':'-separated string that it points to a directory, and if it does,
- Coot will load all the @t{.py} files in that directory.
-- at item @env{COOT_REF_STRUCTS}
-- The directory containing a set of high resolution pdb files used as
-+ at item @env{COOT_REF_STRUCTS}
-+ The directory containing a set of high resolution pdb files used as
- @cindex reference structures
- reference structures to build backbone atoms from
- C at math{\alpha} positions
-- at item @env{COOT_REF_SEC_STRUCTS}
-+ at item @env{COOT_REF_SEC_STRUCTS}
- The directory containing a set of high-quality structures to be used
- as templates for fitting beta strands. If this is not set, then the
- directory COOT_REF_SEC_STRUCTS will be used to find the reference pdb
-- files.
-- at item @env{COOT_REFMAC_LIB_DIR}
-- at cindex dictionary, cif
-+ files.
-+ at item @env{COOT_REFMAC_LIB_DIR}
-+ at cindex dictionary, cif
- Refmac's CIF directory containing the monomers and link descriptions.
- In the future this may simply be the same directory in which refmac
- looks to find the library dictionary.
-- at item @env{COOT_SBASE_DIR}
-+ at item @env{COOT_SBASE_DIR}
- @cindex dictionary, ligands
- The directory to find the SBASE dictionary (often comes with CCP4).
-- at item @env{COOT_RESOURCES_DIR}
-+ at item @env{COOT_RESOURCES_DIR}
- The directory that contains the
- splash screen image and the GTK+ application resources.
-- at item @env{COOT_BACKUP_DIR}
-+ at item @env{COOT_BACKUP_DIR}
- The directory to which backup are
- written (if it exists as a directory). If it is not, then backups
- are written to the current directory (the directory in which coot
-@@ -482,31 +484,31 @@ shell script.
-
- @node Command Line Arguments
- @section Command Line Arguments
-- at cindex command line arguments
-+ at cindex command line arguments
- Rather that using the GUI to read in information, you can use the
- following command line arguments:
- @itemize
- @item @code{--c @emph{cmd}} to run a command @code{@emph{cmd}} on start up
- @item @code{--script @emph{filename}} to run a script on start up (but see Section @ref{Scripting})
-- at item @code{--no-state-script} don't run the @t{0-coot.state.scm} script on start up.
-+ at item @code{--no-state-script} don't run the @t{0-coot.state.scm} script on start up.
- Don't save a state script on exit either.
- @item @code{--pdb @emph{filename}} for pdb/coordinates file
- @item @code{--coords @emph{filename}} for SHELX .ins/.res and CIF files
- @item @code{--data @emph{filename}} for mtz, phs or mmCIF data file
- @item @code{--auto @emph{filename}} for auto-reading mtz files (mtz file has the default labels FWT, PHWT)
- @item @code{--map @emph{filename}} for a map (currently CCP4-format only)
-- at item @code{--dictionary @emph{filename}} read in a cif monomer dictionary
-+ at item @code{--dictionary @emph{filename}} read in a cif monomer dictionary
- @item @code{--help} print command line options
- @item @code{--stereo} start up in hardware stereo mode
- @item @code{--version} print the version of coot and exit
-- at item @code{--code @emph{accession-code}} on starting Coot, get the pdb file
-+ at item @code{--code @emph{accession-code}} on starting Coot, get the pdb file
- and mtz file (if it exists) from the EDS
- @item @code{--no-guano} don't leave ``Coot droppings'' i.e. don't write state
- and history files on exit
- @item @code{--side-by-side} start in side-by-side stereo mode
-- at item @code{--update-self} command-line mode to update the coot to the latest
-+ at item @code{--update-self} command-line mode to update the coot to the latest
- pre-release on the server
-- at item @code{--python} an argument with no parameters - used to tell Coot that
-+ at item @code{--python} an argument with no parameters - used to tell Coot that
- the -c arguments should be process as python (rather than as scheme).
- @item @code{--small-screen} start with smaller icons and font to fit on small
- screen displays
-@@ -535,7 +537,7 @@ general and other projects which are important for Coot @footnote{coot
- @node Crash
- @section Crash
- @cindex crash
--Coot might crash on you - it shouldn't.
-+Coot might crash on you - it shouldn't.
-
- @cindex recover session
- @cindex crash recovery
-@@ -556,7 +558,7 @@ coot. I will often need to know as much as possible about what you did
- to cause the bug. If you can reproduce the bug and send me the files
- that are needed to cause it, I can almost certainly fix it @footnote{now
- there's a hostage to fortune.} - especially if you
-- at cindex debugger
-+ at cindex debugger
- @cindex gdb
- use the debugger (gdb) and send a backtrace
- too at footnote{to do so, please send me the output of the following:
-@@ -572,7 +574,7 @@ too at footnote{to do so, please send me the output of the following:
- @node Mousing and Keyboarding
- @chapter Mousing and Keyboarding
- @c % -----------------------------------------------------------
-- at cindex mouse buttons
-+ at cindex mouse buttons
- How do we move around and select things?
-
- @c \vspace{0.5cm}
-@@ -582,13 +584,13 @@ How do we move around and select things?
- Rotate view
- @item Ctrl Left-Mouse Drag
- Translates view
-- at item Shift Left-Mouse
-+ at item Shift Left-Mouse
- Label Atom
- @item Right-Mouse Drag
- Zoom in and out at c @cindex{zoom}
- @item Ctrl Shift Right-Mouse Drag
- Rotate View around Screen Z axis
-- at item Middle-mouse
-+ at item Middle-mouse
- Centre on atom
- @item Scroll-wheel Forward
- Increase map contour level
-@@ -614,7 +616,7 @@ See also Chapter @ref{chap-hints} for more help.
- @section Next Residue
-
- @table @command
-- at item ``Space''
-+ at item ``Space''
- Next Residue
- @item ``Shift'' ``Space''
- Previous Residue
-@@ -647,9 +649,9 @@ Here we can change the clipping and Translate in Screen Z
- @cindex translation, keyboard
-
- @table @command
-- at item Keypad 3
-+ at item Keypad 3
- Push View (+Z translation)
-- at item Keypad .
-+ at item Keypad .
- Pull View (-Z translation)
- @end table
-
-@@ -658,27 +660,27 @@ Here we can change the clipping and Translate in Screen Z
- @section Keyboard Zoom and Clip
-
- @table @command
-- at item N
-- Zoom out
-+ at item N
-+ Zoom out
- @item M
-- Zoom in
-- at item D
-- Slim clip
-- at item F
-+ Zoom in
-+ at item D
-+ Slim clip
-+ at item F
- Fatten clip
- @end table
-
- @node Scrollwheel
- @section Scrollwheel
- When there is no map, using the scroll-wheel has no effect. If there
--is exactly one map displayed,
-+is exactly one map displayed,
- @cindex contouring, map
- @cindex scroll, map contour change by
- @cindex map scrolling
- @cindex scroll-wheel
- the scroll-wheel
- will change the contour level of that map. If there are two or more
--maps, the map for which the contour level is changed can be set using either
-+maps, the map for which the contour level is changed can be set using either
- @command{HID -> Scrollwheel -> Attach scroll-wheel
- to which map?} and selecting a map number or clicking the "Scroll"
- radio button for the map in the Display Manager.
-@@ -717,7 +719,7 @@ do this from the scripting interface: @code{(vt-surface
- mode.}.
-
- If you @emph{do} want @command{screen-z rotation}
-- at cindex z-rotation
-+ at cindex z-rotation
- screen-z rotation, you can either use Shift Right-Mouse Drag or set
- the Virtual Trackball to Spherical Surface mode and move the mouse
- along the bottom edge of the screen.
-@@ -744,12 +746,12 @@ The map-fitting and model-building tools can be accessed by using
- tooltips @footnote{Put your mouse over a widget for a couple of seconds,
- if that widget has a tooltip, it will pop-up in a yellow box (or a grey
- box for some reason if you are using Macintosh).}
-- at cindex tooltips
-+ at cindex tooltips
- describing the particular features and are documented in Chapter
- @ref{Modelling and Building}.
-
- @table @command
-- at item F5:
-+ at item F5:
- posts the Model/Fit/Refine dialog
- @item F6:
- posts the Go To Atom Window
-@@ -758,7 +760,7 @@ describing the particular features and are documented in Chapter
- @end table
-
-
-- at menu
-+ at menu
- * Version number::
- * Antialiasing::
- * Screenshot::
-@@ -785,7 +787,7 @@ describing the particular features and are documented in Chapter
-
- @node Version number
- @section Version number
-- at cindex version number
-+ at cindex version number
-
- The version number of Coot can be found at the top of the ``About''
- window (@command{Help -> About}).
-@@ -817,7 +819,7 @@ Coot's built-in antialiasing.
-
-
- Also for nVidia graphics card users, there is the application
--nvidia-settings:
-+nvidia-settings:
-
- @command{Antialiasing Setting -> Override Application Settings} and
- slide the slider to the right. On restarting Coot, it should be in
-@@ -825,7 +827,7 @@ antialias mode @footnote{that works for me, at least.}.
-
-
- @section Molecule Number
-- at cindex molecule number
-+ at cindex molecule number
- Coot is based on the concept of molecules. Maps and coordinates are
- different representations of molecules. The access to the molecule is
- @emph{via} the @emph{molecule number}. It is often important therefore to
-@@ -840,7 +842,7 @@ the left-hand side of the molecule name in the option menus of the
- ``Save Coordinates'' and ``Go To Atom'' windows.
-
- @section Display Issues
--The ``graphics'' window is drawn using
-+The ``graphics'' window is drawn using
- @cindex OpenGL
- OpenGL. It is considerably smoother (i.e. more frames/sec) when using a
- 3D accelerated X server.
-@@ -852,7 +854,7 @@ density. It is easily changed (see Section @ref{Clipping
- Manipulation}).
-
- Depth-cueing
-- at cindex depth-cueing
-+ at cindex depth-cueing
- is linear and fixed on.
-
- The graphics window can be resized, but it has a minimum size of
-@@ -937,7 +939,7 @@ program (by default). Use something like:
-
- to change that to different display program ("gqview" in this case).
-
-- at code{(set! coot-png-display-program "open")}
-+ at code{(set! coot-png-display-program "open")}
-
- would use Preview (by default) on Macintosh.
- @c thanks for that info Bill Scott.
-@@ -946,7 +948,7 @@ To change the widths of the bonds and density ``lines'' use (for example):
-
- @code{(set-raster3d-bond-thickness 0.1)}
-
--and
-+and
-
- @code{(set-raster3d-density-thickness 0.01)}
-
-@@ -1022,7 +1024,7 @@ the extensions are ``.pdb'' ``.brk'' ``.mmcif'' and others. For data:
- ``.msk'' and ``.map''. If you want to add to the extensions, the
- following functions are available:
-
-- at itemize
-+ at itemize
- @item @code{(add-coordinates-glob-extension @emph{extension})}
- @item @code{(add-data-glob-extension @emph{extension})}
- @item @code{(add-map-glob-extension @emph{extension})}
-@@ -1084,14 +1086,14 @@ and any output is displayed in the text widget lower (green). The typed
- command should be terminated with a carriage return @footnote{which
- causes the evaluation of the command.}. Files @footnote{such as the Coot
- state file (Section @ref{Coot State}).} can be evaluated (executed)
--using @command{Calculate -> Run Script at dots{}}.
-+using @command{Calculate -> Run Script at dots{}}.
-
- Note that in scheme (the usual scripting language of Coot), the
- parentheses are important.
-
- To execute a script file from the command line use the @code{--script
-- at emph{filename}} arguments
-- at c % this seems not to be the case (any more), --script works
-+ at emph{filename}} arguments
-+ at c % this seems not to be the case (any more), --script works
- @c % fine with --no-graphics
- (except when also using the command line
- argument @code{--no-graphics}, in which case you should use @code{-s
-@@ -1115,7 +1117,7 @@ in the scripting window.
-
- Coot has an (optional) embedded python interpreter.
- Thus the full power of python is available to you. Coot will look for
--an initialization script
-+an initialization script
- @cindex startup settings (python)
- @cindex @code{.coot.py}
- (@code{$HOME/.coot.py}) and
-@@ -1147,7 +1149,7 @@ python, so that (for example) @code{(raster-screen-shot)} becomes
- @cindex initialization file
- The scheme interpreter is made available by embedding
- guile. The initialization script used by this interpreter is
-- at cindex startup settings (scheme)
-+ at cindex startup settings (scheme)
- @cindex @code{.coot}
- @code{$HOME/.coot}. This file should contain scheme commands that
- set your personal preferences.
-@@ -1175,11 +1177,11 @@ which saves to file @code{0-coot.state.scm} or
- @code{thing.scm}.
-
- When Coot starts it can optionally run the commands in
-- at code{0-coot.state.scm}.
-+ at code{0-coot.state.scm}.
-
- Use @code{(set-run-state-file-status i)}
- to change the behaviour: @code{i} is @code{0} to never run this
--state file at
-+state file at
- @cindex startup dialog (state)
- startup, @code{i} is
- @code{1} to get a dialog option (this is the default) and @code{i}
-@@ -1294,7 +1296,7 @@ See also Section @ref{Crash}.
-
- @node View Matrix
- @section View Matrix
-- at cindex view matrix
-+ at cindex view matrix
- It is sometimes useful to use this to orient the
- view and export this orientation to other programs. The orientation
- matrix of the view can be displayed (in the console) using:
-@@ -1316,8 +1318,8 @@ So the usage of these functions would be something like:
- (apply set-view-quaternion v))
- @end verbatim
-
-- at node Space Group and Symmetry
-- at section Space Group and Symmetry
-+ at node Space Group and Symmetry
-+ at section Space Group and Symmetry
- Occasionally you may want to know the space group of a particular
- molecule. Interactively (for maps) you can see it using the Map
- Properties button in the Molecule Display Control dialog.
-@@ -1343,7 +1345,7 @@ which will return a list of strings.
-
- @node Recentring View
- @section Recentring View
-- at cindex recentring view
-+ at cindex recentring view
- @itemize
- @item Use Control + left-mouse to drag around the view
- @item or
-@@ -1361,12 +1363,12 @@ which will return a list of strings.
- @item To centre on an arbitrary position (x,y,z), use the scripting function
- @code{(set-rotation-centre x y z)}.
- @item or
-- at item Use the keyboard: [Ctrl G] then key in a residue number and (optionally) a chainid
-+ at item Use the keyboard: [Ctrl G] then key in a residue number and (optionally) a chainid
- and press Return
- @end itemize
-
- If you don't want smooth recentring (sliding)
-- at cindex sliding
-+ at cindex sliding
- @command{Edit -> Preferences -> Smooth Recentring -> Off}. You
- can also use this dialog to speed it up a bit (by decreasing the
- number of steps instead of turning it off).
-@@ -1386,7 +1388,7 @@ The views interface can be found under the Extensions menu item.
- @section Clipping Manipulation
- @cindex clipping
- The clipping planes (a.k.a. ``slab''
-- at cindex slab
-+ at cindex slab
- ) can
- be adjusted using @command{Edit -> Clipping} and adjusting
- the slider. There is only one parameter to change and it affects both
-@@ -1419,7 +1421,7 @@ cells can be drawn for molecules (@command{Draw -> Cell &
-
- @node Rotation Centre Pointer
- @section Rotation Centre Pointer
-- at cindex rotation centre pointer
-+ at cindex rotation centre pointer
- There is a pink pointer
- @cindex pink pointer
- at the centre of the screen that marks the rotation centre.
-@@ -1454,7 +1456,7 @@ Annotations. 3D Annotations can be saved to and loaded from a file.
- @node Frame Rate
- @section Frame Rate
- @cindex frame rate
--Sometimes, you might as yourself ``how fast is the computer?''
-+Sometimes, you might as yourself ``how fast is the computer?''
- @footnote{compared to some other one.}. Using @code{Calculate ->
- Frames/Sec} you can see how fast the molecule is rotating, giving an
- indication of graphics performance. It is often better to use a map
-@@ -1468,7 +1470,7 @@ The contouring elapsed time @footnote{prompted by changing the contour
-
- @node Program Output
- @section Program Output
-- at cindex output
-+ at cindex output
- Due to its ``in development'' nature (at the moment),
- Coot produces a lot of ``console'' @footnote{@emph{i.e.} the terminal
- in which you started Coot.} output - much of it debugging or
-@@ -1530,7 +1532,7 @@ coordinates, choose @command{File -> Read Coordinates} from the
- menu-bar. Immediately after the coordinates have been read, the view is
- (by default) recentred to the centre of this new molecule and the
- molecule is displayed. The recentring of the view after the coordinates
--have been read can be turned off by unclicking the "Recentre?"
-+have been read can be turned off by unclicking the "Recentre?"
- radio-button.
-
- To disable the recentring of the view on reading a coordinates file via
-@@ -1553,8 +1555,8 @@ CCP4 dictionary file @file{syminfo.lib}. So, for example, @t{"R 3 2 :H"}
- should be used in preference to @t{"H32"}.
-
- @subsection Read multiple coordinate files
-- at cindex reading multiple pdb files
-- at cindex multiple coordinates files
-+ at cindex reading multiple pdb files
-+ at cindex multiple coordinates files
- The reading multiple files using the GUI is not available (at the
- moment). However the following scripting functions are available:
-
-@@ -1601,30 +1603,30 @@ export.
-
- This will be a rudimentary file if the coordinates were initially from a
- "PDB" file, but will contain substantial SHELX commands if the
--coordinates were initially generated from a SHELX @t{ins} file.
-+coordinates were initially generated from a SHELX @t{ins} file.
-
- @c I am pretty sure they are now.
-- at c The FVARs may not be correctly handled at present.
-+ at c The FVARs may not be correctly handled at present.
-
-
- @node Atom Info
- @section Atom Info
- @cindex atom info
-- at cindex residue info
-+ at cindex residue info
- Information about about a particular atom is displayed in the text
- console when you click using middle-mouse. Information for all the
- atoms in a residue is available using @command{Info -> Residue
- Info at dots{}}.
-
-- at cindex edit B-factors
-- at cindex edit occupancy
-+ at cindex edit B-factors
-+ at cindex edit occupancy
- The temperature factors
- and occupancy of the atoms in a residue can be set by using
- @command{Edit -> Residue Info at dots{}}.
-
- @node Atom Labeling
- @section Atom Labeling
-- at cindex atom labeling
-+ at cindex atom labeling
- Use Shift + left-mouse to label atom. Do the same to toggle off the
- label. The font size is changeable using @command{Edit ->
- Font Size at dots{}}. The newly centred atom is labelled by default.
-@@ -1632,7 +1634,7 @@ To turn this off use:
-
- @code{(set-label-on-recentre-flag 0)}
-
-- at cindex atom label, brief
-+ at cindex atom label, brief
- Some people prefer to have atom labels that
- are shorter, without the slashes and residue name:
-
-@@ -1645,9 +1647,9 @@ To change the atom label colour, use:
-
- @node Atom Colouring
- @section Atom Colouring
--The atom colouring
-+The atom colouring
- @cindex colouring, atoms
-- at cindex atom colouring
-+ at cindex atom colouring
- system in coot is unsophisticated. Typically, atoms are coloured by
- element: carbons are yellow, oxygens red, nitrogens blue, hydrogens
- white and everything else green (see Section @ref{Display Manager}
-@@ -1676,11 +1678,11 @@ The various bond parameters can be set using the GUI dialog
- @command{Draw -> Bond Parameters} or @emph{via} scripting
- functions.
-
--The represention style of the molecule that has the active residue (if any)
-+The represention style of the molecule that has the active residue (if any)
- can be changed using the scroll wheel with Ctrl and Shift.
-
- @subsection Bond Thickness
-- at cindex bond thickness
-+ at cindex bond thickness
- @cindex width, bonds
- The thickness (width) of
- bonds of individual molecules can be changed. This can be done via the
-@@ -1688,7 +1690,7 @@ bonds of individual molecules can be changed. This can be done via the
-
- @code{(set-bond-thickness @emph{thickness imol})}
-
--where @code{imol} is the molecule number.
-+where @code{imol} is the molecule number.
-
- The default thickness is 3 pixels. The bond thickness also applies to
- the symmetry atoms of the molecule. The default bond thickness for new
-@@ -1704,7 +1706,7 @@ bond thickness of a residue selection within a molecule.
- @subsection Display Hydrogens
- @cindex hydrogens
- Initially, hydrogens are displayed. They can be
--undisplayed using
-+undisplayed using
-
- @code{(set-draw-hydrogens @emph{mol-no} 0)} @footnote{they
- can be redisplayed using @code{(set-draw-hydrogens @emph{mol-no} 1)}.}
-@@ -1714,7 +1716,7 @@ where @code{@emph{mol-no}} is the molecule number.
- There is a GUI to control this too, under ``Edit -> Bond Parameters''.
-
- @subsection NCS Ghosts Coordinates
-- at cindex NCS
-+ at cindex NCS
- It is occasionally useful when analysing non-crystallographically
- related molecules to have ``images'' of the other related molecules
- appear matched onto the current coordinates. It is important to
-@@ -1772,7 +1774,7 @@ where @code{@emph{ncs-chain-id}} might be "B", "C" "D" (etc.) and
- @code{@emph{ncs-target-chain-id}} is "A", i.e. the B, C, D molecules are
- NCS copies of the A chain.
-
--for icosahedral symmetry the translation components @code{@emph{t1}},
-+for icosahedral symmetry the translation components @code{@emph{t1}},
- @code{@emph{t2}}, @code{@emph{t3}} will be 0.
-
- You need to turn on symmetry for molecule @code{@emph{imol}} and set the
-@@ -1782,9 +1784,9 @@ displayed symmetry object type to "Display Near Chains".
- @node Download coordinates
- @section Download coordinates
- Coot provides the possibility to download coordinates from an
-- at cindex OCA
-+ at cindex OCA
- OCA @footnote{OCA is ``goose'' in Spanish (and Italian)}.
-- at cindex goose
-+ at cindex goose
- (@emph{e.g.} EBI) server @footnote{the default is the
- Weizmann Institute - which for reasons I won't go into here is
- currently much faster than the EBI server.} (@command{File
-@@ -1858,7 +1860,7 @@ isotropic atoms.
-
- @node Symmetry
- @section Symmetry
-- at cindex symmetry
-+ at cindex symmetry
- Coordinates symmetry is ``dynamic''. Symmetry atoms
- can be labeled @footnote{symmetry labels are in pale blue and also
- provide the symmetry operator number and the translations along the
-@@ -1867,7 +1869,7 @@ can be labeled @footnote{symmetry labels are in pale blue and also
- the symmetry operation number and translations needed to generate the
- atom in that position.
-
--By default symmetry atoms are not displayed.
-+By default symmetry atoms are not displayed.
-
- If you want coot to display symmetry coordinates without having to use
- the gui, add to your @file{~/.coot} the following:
-@@ -1902,9 +1904,9 @@ are active - if you click on them, they will change the centre of the
- graphics window - in much the same way as clicking on a residue in the
- Ramachandran plot.
-
-- at node Print Sequence
-- at section Print Sequence
-- at cindex Print Sequence
-+ at node Print Sequence
-+ at section Print Sequence
-+ at cindex Print Sequence
- The single letter code (of the @code{@emph{imol}}th molecule) is written
- out to the console in FASTA format. Use can use this to cut and paste
- into other applications:
-@@ -1953,7 +1955,7 @@ and radius:
-
- @code{(dots 0 "/1" 1 1)}
-
--You can't change the colour of the dots.
-+You can't change the colour of the dots.
-
- There is no internal mechanism to change the radius according to atom
- type. With some cleverness you might be able to call this function
-@@ -1964,7 +1966,7 @@ There is a function to clear up the dots for a particular molecule
-
- @code{(clear-dots @emph{imol dots-handle})}
-
--There is a function to return how many dots sets there are for a
-+There is a function to return how many dots sets there are for a
- particular molecule @code{@emph{imol}}:
-
- @code{(n-dots-set @emph{imol})}
-@@ -1977,7 +1979,7 @@ Fragments of the molecule can be rendered as a ``ball and stick'' molecule:
-
- @code{(make-ball-and-stick @emph{imol atom-selection bond-thickness sphere-size draw-spheres-flag})}
-
--e.g.
-+e.g.
- @code{(make-ball-and-stick 0 "/1/A/10-20" 0.3 0.4 1)}
-
- The ball-and-stick representation can be cleared using:
-@@ -1988,7 +1990,7 @@ The ball-and-stick representation can be cleared using:
-
- @node Mean and Median Temperature Factors
- @section Mean, Median Temperature Factors
--Coot can be used to calculate the
-+Coot can be used to calculate the
- @cindex mean B-factor
- mean (average)
- and
-@@ -2064,7 +2066,7 @@ where:
- @code{'main}, or @code{'all}.
- @end itemize
-
-- at emph{e.g.}:
-+ at emph{e.g.}:
- @code{(simple-lsq-match 940 950 "A" 0 940 950 "A" 1 'main)}
-
- More sophisticated (match molecule number 1 chain ``B'' on to molecule
-@@ -2082,7 +2084,7 @@ number 0 chain ``A''):
-
- @code{(lsq-match 0 1)} ; match molecule number 1 onto molecule number 0.
-
-- at c %% @itemize
-+ at c %% @itemize
- @c %% @item @code{(define match1 (list 840 850 "A" 440 450 "B" 'all))}
- @c %% @item @code{(define match2 (list 940 950 "A" 540 550 "B" 'main))}
- @c %% @item @code{(clear-lsq-matches)}
-@@ -2096,7 +2098,7 @@ number 0 chain ``A''):
- @cindex ligand, overlay
- @cindex overlaying ligands
-
--The scripting function
-+The scripting function
-
- @code{(overlap-ligands @emph{imol-ligand imol-ref chain-id-ref resno-ref})}
-
-@@ -2107,13 +2109,13 @@ Coot simply takes the first residue that it finds). @code{@emph{imol-ref
- chain-id-ref resno-ref}} collectively describe the target position for
- the moving @code{@emph{imol-ligand}} molecule.
-
--The convenience function
-+The convenience function
-
-- at code{(overlay-my-ligands @emph{imol-mov chain-id-mov resno-mov imol-ref chain-id-ref resno-ref})}
-+ at code{(overlay-my-ligands @emph{imol-mov chain-id-mov resno-mov imol-ref chain-id-ref resno-ref})}
-
--wraps @code{overlap-ligands}.
-+wraps @code{overlap-ligands}.
-
--The GUI for the function can be found under
-+The GUI for the function can be found under
-
- @command{Extensions -> Modelling -> Supperpose Ligands at dots{}}
-
-@@ -2129,7 +2131,7 @@ is a scripting options available:
- which writes the @code{@emph{imol}}th coordinates molecule to
- @code{@emph{filename}}.
-
--To write a specific residue range:
-+To write a specific residue range:
-
- @code{(write-residue-range-to-pdb-file @emph{imol chain-id start-resno
- endresno pdb-file-name})}
-@@ -2141,47 +2143,47 @@ endresno pdb-file-name})}
- @c % -----------------------------------------------------------
-
- @menu
--* Regularization and Real Space Refinement ::
--* Changing the Map for Building/Refinement::
--* Rotate/Translate Zone::
--* Rigid Body Refinement ::
--* Simplex Refinement ::
--* Post-manipulation-hook::
--* Baton Building::
--* Reversing Direction of Fragment::
--* C-alpha -> Mainchain::
--* Backbone Torsion Angles ::
--* Docking Sidechains::
--* Rotamers::
--* Editing Chi Angles::
--* Torsion General::
--* Pep-flip::
--* Adding Alternative Conformations::
--* Mutation::
--* Importing Ligands/Monomers::
--* Ligand from SMILES strings::
--* Find Ligands::
--* Flip Ligand::
--* Find Waters::
--* Place Helix::
--* Building Ideal DNA and RNA::
--* Merge Molecules::
--* Temperature Factor for New Atoms::
--* Applying NCS Edits::
--* Running Refmac::
--* Running SHELXL::
--* Clear Pending Picks::
--* Delete::
--* Sequence Assignment ::
--* Building Links and Loops::
--* Fill Partial Residues::
--* Changing Chain IDs::
--* Setting Occupancies::
--* Fix Nomenclature Errors::
--* Rotamer Fix Whole Protein::
--* Refine All Waters ::
--* Moving Molecules/Ligands::
--* Modifying the Labels on the Model/Fit/Refine dialog::
-+* Regularization and Real Space Refinement ::
-+* Changing the Map for Building/Refinement::
-+* Rotate/Translate Zone::
-+* Rigid Body Refinement ::
-+* Simplex Refinement ::
-+* Post-manipulation-hook::
-+* Baton Building::
-+* Reversing Direction of Fragment::
-+* C-alpha -> Mainchain::
-+* Backbone Torsion Angles ::
-+* Docking Sidechains::
-+* Rotamers::
-+* Editing Chi Angles::
-+* Torsion General::
-+* Pep-flip::
-+* Adding Alternative Conformations::
-+* Mutation::
-+* Importing Ligands/Monomers::
-+* Ligand from SMILES strings::
-+* Find Ligands::
-+* Flip Ligand::
-+* Find Waters::
-+* Place Helix::
-+* Building Ideal DNA and RNA::
-+* Merge Molecules::
-+* Temperature Factor for New Atoms::
-+* Applying NCS Edits::
-+* Running Refmac::
-+* Running SHELXL::
-+* Clear Pending Picks::
-+* Delete::
-+* Sequence Assignment ::
-+* Building Links and Loops::
-+* Fill Partial Residues::
-+* Changing Chain IDs::
-+* Setting Occupancies::
-+* Fix Nomenclature Errors::
-+* Rotamer Fix Whole Protein::
-+* Refine All Waters ::
-+* Moving Molecules/Ligands::
-+* Modifying the Labels on the Model/Fit/Refine dialog::
- @end menu
-
- The functions described in this chapter manipulate, extend or build
-@@ -2194,8 +2196,8 @@ molecules and can be found under @command{Calculate ->
- @code{(set-model-fit-refine-dialog-stays-on-top 0)}
-
-
-- at node Regularization and Real Space Refinement
-- at section Regularization and Real Space Refinement
-+ at node Regularization and Real Space Refinement
-+ at section Regularization and Real Space Refinement
-
- @menu
- * Dictionary::
-@@ -2209,10 +2211,10 @@ molecules and can be found under @command{Calculate ->
- Coot will read the geometry restraints for
- refmac and use them in fragment (zone) idealization - this is called
- ``Regularization''.
-- at cindex regularization
-+ at cindex regularization
- The geometrical restraints
- are, by default, bonds, angles, planes
-- at cindex planes
-+ at cindex planes
- and non-bonded
- contacts. You can additionally use torsion restraints
- @cindex torsion restraints
-@@ -2233,9 +2235,9 @@ regularize one residue). Coot then regularizes the residue range. At
- the end Coot, displays the intermediate atoms in white and also
- displays a dialog, in which you can accept or reject this
- regularization. In the console are displayed the @math{\chi^2}
--values of the various geometrical restraints for the zone before
--and after the regularization. Usually the @math{\chi^2} values are
--considerably decreased - structure idealization such as this should
-+values of the various geometrical restraints for the zone before
-+and after the regularization. Usually the @math{\chi^2} values are
-+considerably decreased - structure idealization such as this should
- drive the @math{\chi^2} values toward zero.
-
- The use of ``Refinement'' is similar - with the addition of using a
-@@ -2245,7 +2247,7 @@ one map into Coot, then that map will be used (there is no need to set
- it explicitly).
-
-
--Use, for example,
-+Use, for example,
- @cindex @code{set-matrix}
- @cindex weight, real space refinement
- @cindex refinement weight
-@@ -2261,8 +2263,8 @@ example so that the sigma level has been scaled to 1.0).
-
- For both ``Regularize Zone'' and ``Refine Zone'' one is able to use a
- single click to
-- at cindex single click refine
-- at cindex refine single click
-+ at cindex single click refine
-+ at cindex refine single click
- refine a residue range. Pressing @key{A} on the keyboard while
- selecting an atom in a residue will automatically create a residue
- range with that residue in the middle. By default the zone is
-@@ -2271,9 +2273,9 @@ changed to 2 either side using @code{(set-refine-auto-range-step
- 2)}.
-
- Intermediate (white) atoms can be moved around with the mouse (click
--and drag with left-mouse, by default).
-+and drag with left-mouse, by default).
- @c \marginpar{ @footnotesize
-- at c @command{This is a useful feature}}
-+ at c @command{This is a useful feature}}
- Refinement will proceed from the
- new atom positions when the mouse button is released. It is possible
- to create incorrect atom nomenclature and/or chiral volumes in this
-@@ -2282,7 +2284,7 @@ left-mouse click to move atoms more ``locally'' (rather than a linear
- shear) and @key{Ctrl} key as you left-mouse click to move just one atom.
-
- In more up to date versions, Coot will display colour patches (something
--like a traffic light system)
-+like a traffic light system)
- @cindex traffic lights
- representing the chi squared values of each
- of types of geometric feature refined. Typically ``5 greens'' is the
-@@ -2297,8 +2299,8 @@ changed using the scripting function: @emph{e.g.}
-
- @node Dictionary
- @subsection Dictionary
-- at cindex cif dictionary
-- at cindex mmCIF dictionary
-+ at cindex cif dictionary
-+ at cindex mmCIF dictionary
-
- The geometry description for residues, monomers and links used by Coot
- are in the standard mmCIF format. Because this format alows multiple
-@@ -2309,7 +2311,7 @@ new file. Therefore Coot makes this extra constraint: that the
- this is the case, then Coot can overwrite an old restraint table for a
- particular comp_id/residue-type when a new one is read.
-
--By default,
-+By default,
- the geometry dictionary entries for only the standard
- residues are read in at the start @footnote{And a few extras, such as
- phosphate}. It may be that your particular ligand is not amongst
-@@ -2320,7 +2322,7 @@ the function:
- @code{(read-cif-dictionary @emph{filename})}
-
- and add this to your @code{.coot} file (this may be the preferred
--method if you want to read the file on more than one occasion).
-+method if you want to read the file on more than one occasion).
-
- Note: the dictionary also provides the description of the ligand's
- torsions.
-@@ -2345,7 +2347,7 @@ within 3.5 at AA{} of the residue at the centre of the screen:
- (if (list? active-atom)
- (let* ((centred-residue (list-head (cdr active-atom) 3))
- (imol (car active-atom))
-- (other-residues (residues-near-residue
-+ (other-residues (residues-near-residue
- imol centred-residue 3.5))
- (all-residues (if (list? other-residues)
- (cons centred-residue other-residues)
-@@ -2396,14 +2398,14 @@ And similarly they can be removed:
- @code{(remove-planar-peptide-restraints)}
-
- There is also a GUI to add and remove these restraints in
-- at code{Extensions -> Refine at dots{} -> Peptide Restraints at dots{}}
-+ at code{Extensions -> Refine at dots{} -> Peptide Restraints at dots{}}
-
-
-
-
- @node The UNK residue type
- @subsection The UNK residue type
-- at cindex @code{UNK} residue
-+ at cindex @code{UNK} residue
-
- The @code{UNK} residue type is a special residue type to Coot. It has
- been added for use with Buccaneer. Don't give you ligand (or anything
-@@ -2434,7 +2436,7 @@ dialog.
-
- @node Rotate/Translate Zone
- @section Rotate/Translate Zone
-- at cindex rotate/translate, manual
-+ at cindex rotate/translate, manual
-
- ``Rotate/Translate Zone'' from the ``Model/Fit/Refine'' menu allows
- manual movement of a zone. After pressing the ``Rotate/Translate Zone''
-@@ -2450,8 +2452,8 @@ system of the rotations and translations are the screen coordinates.
- Alternatively @footnote{like Refinement and Regularization}, you can
- click using left-mouse on an atom in the fragment and drag the
- fragment around. Use Control Left-mouse to move just one atom, rather
--than the whole fragment. If you click Control Left-mouse whilst @emph{not}
--over an atom then you can rotate the fragment using mouse drag.
-+than the whole fragment. If you click Control Left-mouse whilst @emph{not}
-+over an atom then you can rotate the fragment using mouse drag.
- Click ``OK'' (or press Return) when the transformation is complete.
-
- To change the rotation point to the centre of the intermediate atoms
-@@ -2459,10 +2461,10 @@ To change the rotation point to the centre of the intermediate atoms
-
- @code{(set-rotate-translate-zone-rotates-about-zone-centre 1)}
-
-- at node Rigid Body Refinement
-+ at node Rigid Body Refinement
- @section Rigid Body Refinement
- @cindex refinement, rigid body
-- at cindex rigid body fit
-+ at cindex rigid body fit
- ``Rigid Body Fit Zone'' from the
- ``Model/Fit/Refine'' dialog provides rigid body refinement. The
- selection is zone-based @footnote{like Regularization and Refinement.}.
-@@ -2476,7 +2478,7 @@ atoms in the zone that have an acceptable fit (0.75), to be (say)
-
- @code{(set-rigid-body-fit-acceptable-fit-fraction 0.25)}
-
-- at node Simplex Refinement
-+ at node Simplex Refinement
- @section Simplex Refinement
- @cindex simplex refinement
- @cindex refinement, simplex
-@@ -2489,7 +2491,7 @@ refinement for a residue range @code{@emph{start-resno}} to
- @code{@emph{end-resno}} (inclusive) in chain @code{@emph{chain-id}} can
- be accessed as follows:
-
-- at code{(fit-residue-range-to-map-by-simplex @emph{start-resno end-resno alt-loc
-+ at code{(fit-residue-range-to-map-by-simplex @emph{start-resno end-resno alt-loc
- chain-id imol imol-for-map})}
-
- There is currently no GUI interface to Simplex refinement.
-@@ -2515,7 +2517,7 @@ passed a list of residues - that is something for the future).
-
- @node Baton Building
- @section Baton Building
-- at cindex baton build
-+ at cindex baton build
-
- Baton build is most useful if a skeleton is already calculated and
- displayed (see Section @ref{Skeletonization}). When three or more atoms
-@@ -2553,7 +2555,7 @@ Sampling}.
- @c %%% FIXME: Tell me where it is in the gui
-
- @c % ``b'' key in GL canvas
-- at cindex baton mode
-+ at cindex baton mode
- Occasionally, every point is not where you want to
- position the next atom. In that case you can either shorten or
- lengthen the baton, or position it yourself using the mouse. Use
-@@ -2579,7 +2581,7 @@ The guide positions are updated every time the ``Accept'' button is
- clicked. The molecule name for these atoms is ``Baton Build Guide Points''
- and is is not usually necessary to keep them.
-
-- at subsection Undo
-+ at subsection Undo
- There is also an ``Undo'' button for baton-building. Pressing this
- will delete the most recently placed C at math{\alpha} and the guide points
- will be recalculated for the previous position. The number of
-@@ -2587,7 +2589,7 @@ will be recalculated for the previous position. The number of
- in the Baton Build dialog, not the one in the ``Model/Fit/Refine''
- dialog (Section @ref{Backups and Undo}).
-
-- at subsection Missing Skeleton
-+ at subsection Missing Skeleton
- @cindex skeleton, missing
- Sometimes (especially at loops) you can see
- the direction in which the chain should go, but there is no skeleton
-@@ -2607,7 +2609,7 @@ go back to where you started and build the other way. How do you do
- that?
-
- @itemize
-- at item Use the command:
-+ at item Use the command:
-
- @code{(set-baton-build-params @emph{start-resno}
- @emph{chain-id} "backwards")}
-@@ -2639,19 +2641,19 @@ The fragment is defined as a contiguous set of residues numbers. So
- that you should be sure that other partial fragments which have the same
- chain id and that are not connected to this fragment have residue
- numbers that are not contiguous with the fragment you are trying to
--reverse.
-+reverse.
-
- @c markup properly when you have a manual.
-- at c e.g.:
-- at c
-+ at c e.g.:
-+ at c
- @c other fragment fragment-for-reversing other fragment
- @c residues 1-20 22-32 34-60
-
-
-
- @node C-alpha -> Mainchain
-- at section C at math{\alpha} -> Mainchain
-- at cindex mainchain
-+ at section C at math{\alpha} -> Mainchain
-+ at cindex mainchain
- Mainchain can be generated using a set of C at math{\alpha}s
- as guide-points (such as those from Baton-building) along the line of
- Esnouf @footnote{R. M. Esnouf ``Polyalanine Reconstruction from
-@@ -2673,7 +2675,7 @@ This function is also available from the scripting interface:
-
- @code{(db-mainchain @emph{imol chain-id resno-start resno-end direction})}
-
--where direction is either @code{"backwards"} or @code{"forwards"}.
-+where direction is either @code{"backwards"} or @code{"forwards"}.
-
- Recall that the @code{@emph{chain-id}} needs to be quoted, @emph{i.e.}
- use @code{"A"} not @code{A}. Note that @code{@emph{chain-id}} is
-@@ -2681,7 +2683,7 @@ use @code{"A"} not @code{A}. Note that @code{@emph{chain-id}} is
- Coot.
-
-
-- at c % Withdrawn due to being to difficult to calculate the atom positions
-+ at c % Withdrawn due to being to difficult to calculate the atom positions
- @c % given the phi and psi
- @c %
- @c %@section{Edit Phi/Psi}
-@@ -2690,7 +2692,7 @@ Coot.
- @c %the plot and the coordinates in the graphics window will change to the
- @c %$\phi/\psi$ values in the Ramachandran plot.
-
-- at node Backbone Torsion Angles
-+ at node Backbone Torsion Angles
- @section Backbone Torsion Angles
- @cindex mainchain torsions
- It is possible to edit the backbone @math{\phi} and @math{\psi} angles
-@@ -2729,7 +2731,7 @@ extend or improve the fragment.
-
- @node Rotamers
- @section Rotamers
-- at cindex rotamers
-+ at cindex rotamers
-
- The rotamers are generated @footnote{since version 0.4} from the
- backbone independent sidechain library of the Richardsons group
-@@ -2809,10 +2811,10 @@ By default, Auto Fit Rotamer will switch to ``Backrub Rotamer''
- 265-274 I. Davis, W. Bryan Arendall III, D. Richardson, J. Richardson}
- mode when fitting against a map of worse than 2.7 at AA{}. This
- search mode moves the some atoms of the mainchain of the
--neighbouring residues. After rotation of the central residue and
--neighbouring atoms around the ``backrub vector'', the
-+neighbouring residues. After rotation of the central residue and
-+neighbouring atoms around the ``backrub vector'', the
- individual peptides are back-rotated (along the peptide axis) so that the
--carbonyl oxygen are placed as near as possible to their original position.
-+carbonyl oxygen are placed as near as possible to their original position.
- The Ramachandran plot is not used in this fitting algorithm.
-
-
-@@ -2820,7 +2822,7 @@ The Ramachandran plot is not used in this fitting algorithm.
- Sometimes you don't have a map @footnote{for example, in preparation of
- a model for molecular replacement} but nevertheless there are
- clashing residues
-- at cindex clashing residues
-+ at cindex clashing residues
- @footnote{atoms of residues
- that are too close to each other} (for example after mutation of a
- residue range) and you need to rotate side-chains to a non-clashing
-@@ -2845,19 +2847,19 @@ alternate conformation. The
- @cindex edit @math{\chi} angles
- @cindex chi angles
- Instead of using Rotamers, one can instead
--change the @math{\chi} angles
-- at cindex torsions
-+change the @math{\chi} angles
-+ at cindex torsions
- (often called ``torsions'')
- ``by hand'' (using ``Edit Chi Angles'' from the ``Model/Fit/Refine''
--dialog). To edit a residue's @math{\chi_1} press ``1'': to edit
-+dialog). To edit a residue's @math{\chi_1} press ``1'': to edit
- @math{\chi_2},
--``2'': @math{\chi_3} ``3'' and @math{\chi_4} ``4''.
-+``2'': @math{\chi_3} ``3'' and @math{\chi_4} ``4''.
- Use left-mouse click and
- drag to change the @math{\chi} value. Use keyboard ``0'' @footnote{that's
- ``zero''.} to go back to ordinary view mode at any time during the
- editing. Alternatively, one can use the ``View Rotation Mode'' or use
- the @key{Ctrl} key when moving the mouse in the graphics window. Use the
--Accept/Reject dialog when you have finished editing the @math{\chi}
-+Accept/Reject dialog when you have finished editing the @math{\chi}
- angles.
-
- For non-standard residues, the clicked atom defines the base of the atom
-@@ -2893,7 +2895,7 @@ to have read in the mmCIF dictionary beforehand.
-
-
- @subsection Ligand Torsion angles
-- at cindex torsion angles, ligand
-+ at cindex torsion angles, ligand
- @cindex ligand torsion angles
- For ligands, you will need to read the mmCIF file that contains a
- description of the ligand's geometry (see Section @ref{Regularization
-@@ -2966,7 +2968,7 @@ the mutation action occurring.
- @cindex DNA, mutating
- Mutation of DNA or RNA can be performed using ``Simple Mutate'' from the
- Model/Fit/Refine dialog. Residues need to be named "Ad", "Gr", "Ur"
--etc.
-+etc.
-
- @subsection Multiple mutations
- This dialog can be found under @command{Calculate -> Mutate
-@@ -2985,9 +2987,9 @@ Two functions are provided: To mutate a whole chain, use
- @code{(mutate-chain @emph{imol} @emph{chain-id sequence})} where:
-
- @code{@emph{chain-id}} is the chain identifier of the chain that you wish
--to mutate (@emph{e.g.} @code{"A"}) and
-+to mutate (@emph{e.g.} @code{"A"}) and
-
-- at code{@emph{imol}} is molecule number.
-+ at code{@emph{imol}} is molecule number.
-
- @code{@emph{sequence}} is a list of single-letter residue codes,
- such as @code{"GYRESDF"} (this should be a straight string with no
-@@ -2998,10 +3000,10 @@ the chain of the protein must match exactly (@emph{i.e.} the whole of
- the chain is mutated (except residues that have a matching residue
- type).)
-
--To mutate a residue range, use
-+To mutate a residue range, use
-
- @itemize
-- at item
-+ at item
- @code{(mutate-residue-range @emph{chain-id}
- @emph{start-res-no} @emph{stop-res-no sequence})}
- @end itemize
-@@ -3017,7 +3019,7 @@ using values of 2 and 3 for @code{@emph{start-res-no}} and
- Again, the length of the sequence must correspond to the residue range
- length. Note also that this is a protein sequence - not nucleic acid.
-
--For mutation of nucleic acids, use:
-+For mutation of nucleic acids, use:
-
- @code{(mutate-nucleotide-range @emph{imol chain-id resno-start
- resno-end sequence})}
-@@ -3028,7 +3030,7 @@ Sometimes one might like to model post-translational or other such
- modifications. How is that done, if the new residue type is not one of
- the standard residue types?
-
--There is a scripting function:
-+There is a scripting function:
-
- @code{(mutate-by-overlap @emph{imol chain-id resno new-three-letter-code})}
-
-@@ -3056,7 +3058,7 @@ way to make a mutation and then fit to the map. You can currently only
- rotamer dictionary.
-
- @subsection Renumbering
-- at cindex renumbering residues
-+ at cindex renumbering residues
- Renumbering is straightforward using the
- renumber dialog available under @command{Calculate ->
- Renumber Residue Range at dots{}}. There is also a scripting interface:
-@@ -3185,7 +3187,7 @@ corresponding to the largest Eigen value, exploring 4 possible
- orientations.
-
- This function has been further wrapped to provide flipping for the active
--residue:
-+residue:
-
- @code{(flip-active-ligand)}
-
-@@ -3212,7 +3214,7 @@ optionally created in a new molecule called ``Waters''.
-
- You have control over several parameters used in the water finding:
-
-- at code{(set-write-peaksearched-waters)}
-+ at code{(set-write-peaksearched-waters)}
-
- which writes @code{ligand-waters-peaksearch-results.pdb}, which
- contains the water peaks (from the clusters) without any filtering and
-@@ -3232,7 +3234,7 @@ is 0.12.
- The map that is marked by the protein and is searched to find the
- waters is written out in CCP4 format as @code{"masked-for-waters.map"}.
-
-- at subsection Refinement Failure
-+ at subsection Refinement Failure
-
- Sometimes as a result of water fitting, you may see something like:
-
-@@ -3251,7 +3253,7 @@ then you get the error message.
- Often when you go to the position indicated, you can see why Coot had a
- problem in the refinement.
-
-- at subsection Blobs
-+ at subsection Blobs
- After a water search, Coot will create a blobs dialog (see Section
- @ref{sec_blobs}).
-
-@@ -3282,7 +3284,7 @@ addressed in a number of ways:
-
- @enumerate
-
-- at item
-+ at item
- @code{(set-terminal-residue-do-rigid-body-refine 0)} will disable
- rigid body fitting of the terminal residue fragment for
- each trial residue position (the default is 1 (on)) - this may help if
-@@ -3301,7 +3303,7 @@ of the next residue.
-
- @end enumerate
-
-- at section Add OXT Atom to Residue
-+ at section Add OXT Atom to Residue
-
- @cindex terminal oxygen
- @cindex OXT atom
-@@ -3317,9 +3319,9 @@ the residue.
- Scripting usage:
-
- @code{(add-OXT-to-residue imol residue-number insertion-code
-- chain-id)} @footnote{@emph{e.g.} @code{(add-OXT-to-residue 0 428 "" "A")}},
-+ chain-id)} @footnote{@emph{e.g.} @code{(add-OXT-to-residue 0 428 "" "A")}},
-
--where @code{insertion-code} is typically @code{""}.
-+where @code{insertion-code} is typically @code{""}.
-
- Note, in order to place OXT, the N, CA, C and O atoms must be present
- in the residue - if (for example) the existing carbonyl oxygen atom is
-@@ -3369,7 +3371,7 @@ pressing the ``Ideal RNA/DNA at dots{}'' button on the ``Other Modelling
- Tools'' dialog.
-
- For a given sequence, a choice of DNA or RNA, A or B form, single or
--double stranded is presented.
-+double stranded is presented.
-
- The interface may not gracefully handle uracils in DNA, thymines in
- RNA or B form RNA @footnote{But you don't want those things anyway,
-@@ -3412,7 +3414,7 @@ However, for completeness here are the scripting versions:
-
- If you have only a range of residues, rather than a whole chain to replace:
-
-- at code{(copy-residue-range-from-ncs-master-to-others @emph{imol}
-+ at code{(copy-residue-range-from-ncs-master-to-others @emph{imol}
- @emph{master-chain-id start-resno end-resno})}
-
- e.g.
-@@ -3429,7 +3431,7 @@ in this case, just the residues in the "C" chain is replaced.
-
-
- @node Running Refmac
-- at section Running Refmac
-+ at section Running Refmac
- @cindex refmac
- @cindex running refmac
-
-@@ -3440,7 +3442,7 @@ MTZ file was read. By default, Coot displays the new coordinates and the
- new map generated from refmac's output MTZ file. Optionally, you can
- also display the difference map.
-
--You can add extra parameters
-+You can add extra parameters
- @cindex refmac parameters
- (data lines) to
- refmac's input by storing them in a file called
-@@ -3461,8 +3463,8 @@ Coot ``blocks'' @footnote{@emph{i.e.} Coot is idle and ignores all
- interactively at dots{}}.
-
- The default refmac executable
-- at cindex refmac, default
-- at cindex default refmac executable
-+ at cindex refmac, default
-+ at cindex default refmac executable
- is @code{refmac5} it is presumed to be in the
- path. If you don't want this, it can be overridden using a
- re-definition either at the scripting interface or in one's
-@@ -3484,12 +3486,12 @@ post-refmac map has the same colour as the pre-refmac map and the
- pre-refmac map is coloured with a different colour.
-
- @node Running SHELXL
-- at section Running SHELXL
-+ at section Running SHELXL
- @cindex SHELXL
- @cindex running SHELXL
-
- Coot can read shelx @t{.res} files and write @t{.ins} files, and thus
--one can refine using SHELXL in a convenient manner using the function
-+one can refine using SHELXL in a convenient manner using the function
-
- @code{(shelxl-refine @emph{imol} . @emph{hkl-file-name})}
-
-@@ -3499,7 +3501,7 @@ one can refine using SHELXL in a convenient manner using the function
-
- @code{(shelxl-refine 0)}
-
--or
-+or
-
- @code{(shelxl-refine 0 "insulin.hkl")}
-
-@@ -3511,7 +3513,7 @@ can specify the location of the @t{hkl} file.
- After shelxl has finished, coot will automatically read in the resulting
- @t{res} coordinates, the @t{fcf} file, convert the data to @t{mmCIF}
- format and read that, which generates a @math{\sigma_A} map and a
--difference map.
-+difference map.
-
- Coot creates a time stamped @t{ins} file and a time-stamped sym-link to
- the @t{hkl} file in the @code{coot-shelxl} directory.
-@@ -3526,7 +3528,7 @@ There is a GUI for this operation under the ``Extensions'' menu item.
- @node Clear Pending Picks
- @section Clear Pending Picks
- @cindex Clear Pending Picks
-- at cindex atom picking
-+ at cindex atom picking
- Sometimes one can click
- on a button @footnote{such that Coot would subsequently expect an atom
- selection ``pick'' in the graphics window.} unintentionally. This
-@@ -3535,8 +3537,8 @@ atom pick. This works not only for modelling functions, but also
- geometry functions (such as Distance and Angle).
-
- @node Delete
-- at section Delete
-- at cindex delete
-+ at section Delete
-+ at cindex delete
-
- Single atoms or residues can be deleted from the molecule using
- ``Delete at dots{}'' from the ``Model/Fit/Refine''dialog. Pressing this
-@@ -3561,8 +3563,8 @@ open, ready for deletion of next item.
- @c document delete-atom, delete-residue, delete-residue-with-altconf here.
-
-
-- at node Sequence Assignment
-- at section Sequence Assignment
-+ at node Sequence Assignment
-+ at section Sequence Assignment
- You can assign a (FASTA format) sequence to a molecule using:
-
- @code{(assign-fasta-sequence imol chain-id fasta-seq)}
-@@ -3584,7 +3586,7 @@ now there is @command{Calculate -> Fit Gap} or the scripting function:
-
- @code{(fit-gap @emph{imol} @emph{chain-id} @emph{start-resno} @emph{stop-resno})}
-
--and
-+and
-
- @code{(fit-gap @emph{imol} @emph{chain-id} @emph{start-resno} @emph{stop-resno} @emph{sequence})}
-
-@@ -3617,7 +3619,7 @@ rotamer fit and real-space refinement.
- You can change the chain ids of chains using @command{Calculate ->
- Change Chain IDs at dots{}}. Coot will block an attempt to change the
- whole of a chain and the target chain id already exists in the
--molecule.
-+molecule.
-
- If you use the "Residue Range" option then you can insert residues
- with non-conflicting residue number into pre-existing chains.
-@@ -3629,8 +3631,8 @@ As well as the editing ``Residue Info'' to change occupancies of
- individual atoms, one can use a scripting function to change
- occupancies of a whole residue range:
-
-- at itemize
-- at item @code{(zero-occupancy-residue-range @emph{imol chain-id
-+ at itemize
-+ at item @code{(zero-occupancy-residue-range @emph{imol chain-id
- resno-start resno-last})}
- @end itemize
-
-@@ -3646,7 +3648,7 @@ difference maps.
- Similarly there is a function to reverse this operation:
-
- @itemize
-- at item @code{(fill-occupancy-residue-range @emph{imol chain-id
-+ at item @code{(fill-occupancy-residue-range @emph{imol chain-id
- resno-start resno-last})}
- @end itemize
-
-@@ -3677,8 +3679,8 @@ which does a auto-fit rotamer and Real Space Refinement for each
- residue. The graphics follow the refinement.
-
-
-- at node Refine All Waters
-- at section Refine All Waters
-+ at node Refine All Waters
-+ at section Refine All Waters
-
- All the waters in a model can be refined (that is, moved to the local
- density peak) using
-@@ -3701,9 +3703,9 @@ Here}.
-
- There are scripting functions available for this sort of thing:
-
-- at code{(molecule-centre @emph{imol})}
-+ at code{(molecule-centre @emph{imol})}
-
--will tell you the molecule centre
-+will tell you the molecule centre
- @cindex molecule centre
- of the
- @code{@emph{imol}}th molecule.
-@@ -3737,8 +3739,8 @@ and
-
-
- @c % -----------------------------------------------------------
-- at node Map-Related Features
-- at chapter Map-Related Features
-+ at node Map-Related Features
-+ at chapter Map-Related Features
- @c % -----------------------------------------------------------
-
- @menu
-@@ -3763,7 +3765,7 @@ and
- @end menu
-
- @node Maps in General
-- at section Maps in General
-+ at section Maps in General
- Maps are ``infinite,'' not limited to pre-calculated volume (the
- ``Everywhere You Click - There Is Electron Density''
- (EYC-TIED)
-@@ -3789,7 +3791,7 @@ extension ".ext" and ".map", to make it less likely a non-CCP4 map is
- read.
-
- @node Create a Map
-- at section Create a Map
-+ at section Create a Map
- From MTZ, mmCIF and .phs
- @cindex PHS data format
- data use @command{File -> Open MTZ, CIF or phs at dots{}}. You can then
-@@ -3824,7 +3826,7 @@ If you don't want a difference map, you can use the function:
- There are several maps that can be generated from CIF files that
- contain observed Fs, calculated Fs and calculated phases:
-
-- at itemize
-+ at itemize
- @item @code{(read-cif-data-with-phases-fo-alpha-calc
- @emph{cif-file-name})} Calculate an atom map using @math{F_obs} and
- @math{\alpha_calc}
-@@ -3846,7 +3848,7 @@ There are 2 ways to read data by scripting:
- @code{(read-pdb-and-make-map-with-reso-limits @emph{imol-previous phs-file-name reso-limit-low reso-limit-high})}
-
- The first specifies the cell explicitly, and @code{@emph{alpha, beta}}
--and @code{@emph{gamma}} are specified in degrees.
-+and @code{@emph{gamma}} are specified in degrees.
-
- The second form allows the specification of resolution limits and takes
- the cell and symmetry from a previous molecule (typically a pdb file).
-@@ -3895,7 +3897,7 @@ using the scripting function:
-
- @code{(set-contour-by-sigma-step-by-mol @emph{step on/off? imol})}
-
--where
-+where
-
- @code{@emph{step}} is the difference in sigma from one level to the next
- (typically 0.2)
-@@ -3922,7 +3924,7 @@ Parameters -> Map Radius}) or by using the scripting function,
- @code{(set-map-radius 13.2)}
-
- @section Map contour ``scrolling'' limits
--Usually one doesn't want to look at
-+Usually one doesn't want to look at
- @cindex negative contour levels
- negative contour levels of a map at footnote{in a coot
- difference map you will get to see the negative level contoured at
-@@ -3939,16 +3941,16 @@ To set the limits to negative (@emph{e.g.} -0.6) levels:
-
- @code{(set-stop-scroll-iso-map-level -0.6)}
-
--and similarly:
-+and similarly:
-
- @code{(set-stop-scroll-diff-map-level -0.6)}
-
- where the level is specified in @math{e^-/\AA^3}.
-
-- at node Map Line Width
-- at section Map Line Width
-- at cindex map line width
-- at cindex density line thickness
-+ at node Map Line Width
-+ at section Map Line Width
-+ at cindex map line width
-+ at cindex density line thickness
- @cindex thickness of density lines
- The width of the lines that describe the density can
- be changed like this:
-@@ -3957,8 +3959,8 @@ be changed like this:
-
- The default line width is 1.
-
-- at node Map colouring
-- at section ``Dynamic'' Map colouring
-+ at node Map colouring
-+ at section ``Dynamic'' Map colouring
- @cindex colouring, map
- By default, maps get coloured according to
- their molecule number. The starting colour (@emph{i.e.} for molecule
-@@ -4021,8 +4023,8 @@ This value can be set by the scripting command
-
- @code{(set-map-sampling-rate 2.5)}
-
-- at node Dragged Map
-- at section Dragged Map
-+ at node Dragged Map
-+ at section Dragged Map
- By default, the map is re-contoured at every frame during a drag (Ctrl
- Left-mouse). Sometimes this can be annoyingly slow and jerky so it is
- possible to turn it off: @command{Draw -> Dragged Map
-@@ -4033,7 +4035,7 @@ To change this by scripting:
- @code{(set-active-map-drag-flag 0)}
-
- @node Dynamic Map Sampling and Display Size
-- at section Dynamic Map Sampling and Display Size
-+ at section Dynamic Map Sampling and Display Size
- If activated (@command{Edit -> Map Parameters ->
- Dynamic Map Sampling}) the map will be re-sampled on a more coarse grid
- when the view is zoomed out. If ``Display Size'' is also activated,
-@@ -4067,7 +4069,7 @@ level in the map. By default this value is 1.2 map standard
- deviations. The amount of map can be changed using @command{Edit
- -> Skeleton Parameters at dots{} -> Skeleton Box
- Radius at dots{}}@footnote{you may think it strange that a box has a
-- radius, this is an idiosyncrasy of Coot.}. The units are in
-+ radius, this is an idiosyncrasy of Coot.}. The units are in
- @AA{}ngstr@"{o}ms, with 40 as the default value.
-
- The skeleton is often recalculated as the screen centre changes - but
-@@ -4097,7 +4099,7 @@ reflection data file.
- @section Masks
- @cindex masks
- A map can be masked by a set of coordinates. Use the
--scripting function:
-+scripting function:
-
- @code{(mask-map-by-molecule @emph{imol-map} @emph{imol-model} @emph{invert-mask?})}
-
-@@ -4112,9 +4114,9 @@ change this using:
-
- @code{(set-map-mask-atom-radius @emph{radius})}
-
--There is a GUI interface to Map Masking under the Extensions menu.
-+There is a GUI interface to Map Masking under the Extensions menu.
-
-- at subsection Example
-+ at subsection Example
- If one wanted to show just the density around a ligand:
-
- @enumerate
-@@ -4135,7 +4137,7 @@ masked map.
- To get a nice rendered image, press F8 (see Section @ref{Raster3D}).
-
- @node Trimming Atoms
-- at section Trimming
-+ at section Trimming
- @cindex trimming atoms
- If you want to remove all the atoms @footnote{or set their occupancy to
- zero} that lie ``outside the map'' (@emph{i.e.} in low density) you can use
-@@ -4170,7 +4172,7 @@ where:
- This applies the rotation @code{@emph{rotation-matrix}} and a
- translation @code{@emph{trans}} to a map fragment, so that when the
- transformation is applied the centre of the new map is at
-- at code{@emph{point}}.
-+ at code{@emph{point}}.
-
- Example usage:
-
-@@ -4240,7 +4242,7 @@ masking or general transformation) using the export map function:
-
- @c % -----------------------------------------------------------
- @node Validation
-- at chapter Validation
-+ at chapter Validation
- @c % -----------------------------------------------------------
-
- The validation functions are still being added to from time to time. In
-@@ -4342,14 +4344,14 @@ left-click).
- @node sec_blobs
- @section Blobs: a.k.a. Unmodelled density
- This is an interface to the Blobs
-- at cindex blobs
-+ at cindex blobs
- @cindex unmodelled density
- dialog. A map and a set of coordinates that model the
- protein are required.
-
- A blob is region of relatively high residual election density that
- cannot be explained by a simple water.
-- at cindex unexplained density
-+ at cindex unexplained density
- So, for example, sulfates, ligands, mis-placed sidechains or unbuilt
- terminal residues might appear as blobs. The blobs are in order, the
- biggest @footnote{and therefore most interesting} at the top.
-@@ -4365,7 +4367,7 @@ not agree.
- Lesser peaks within a certain distance (by default, 2.0 at AA{}) of a
- large peak are not shown. This cuts down on the number of times one
- is navigated to a particular region because of ripple or other noise
--peaks around a central peak.
-+peaks around a central peak.
-
- This value can be queried:
-
-@@ -4395,7 +4397,7 @@ are listed. One can be more rigorous by using a lower cut-off:
-
- @code{(set-check-waters-by-difference-map-sigma-level 3.0)}
-
--The scripting interface is:
-+The scripting interface is:
-
- @code{(check-waters-by-difference-map @emph{imol-coords}
- @emph{imol-diff-map})}
-@@ -4480,14 +4482,14 @@ is called ``Nakagawa's Bees''.
- The analysis does not check residues with multiple conformations.
-
- @node Validation Graphs
-- at section Validation Graphs
-- at cindex Validation Graphs
-+ at section Validation Graphs
-+ at cindex Validation Graphs
-
- Coot provides several graphs that are useful for model validation (on
- a residue by residue basis): residue density fit, geometry distortion,
- temperature factor variance, peptide distortion and rotamer analysis.
-
-- at subsection Residue Density Fit
-+ at subsection Residue Density Fit
-
- The density fit graph shows the density fit for residues. The score
- is the average electron density level at the atom centres of the atoms
-@@ -4508,21 +4510,21 @@ of thumb).
- @code{(residue-density-fit-scale-factor)} returns the current scale
- factor (default 1.0).
-
--There is also a GUI to this:
-+There is also a GUI to this:
-
- @command{Extensions -> Refine at dots{} -> Set Density Fit Graph Weight at dots{}}
-
-- at subsection Rotamer Analysis
-+ at subsection Rotamer Analysis
- Residue rotamers are scored according to the prior likelihood. Note
- that when CD1 and CD2 of a PHE residue are exchanged (simply a
- nomenclature error) this can lead to large red blocks in the graph
- (apparently due to very unlikely rotamers). There are several other
- residues that can have nomenclature errors like this. To fix these
--problems use
-+problems use
-
- @code{(fix-nomenclature-errors @emph{imol})}
-
-- at subsection Temperature Factor Variance
-+ at subsection Temperature Factor Variance
-
- This idea is from Eleanor Dodson, who liked to use the standard
- deviation of a residue's temperature factors to highlight regions of
-@@ -4564,7 +4566,7 @@ tell this to Coot using:
- @c al.} note that the distance of phosphate atom of the following residue
- @c out of the plane of the base is strongly correlated with the ribose
- @c pucker. Coot checks that the out of plane distance is consistent with
-- at c the ribose pucker (and let's you know if it is not).
-+ at c the ribose pucker (and let's you know if it is not).
-
-
-
-@@ -4603,7 +4605,7 @@ from side-chains charged at physiological pH (Arg, Lys, Asp, Glu).
- @chapter Hints and Usage Tips
- @c % -----------------------------------------------------------
-
-- at menu
-+ at menu
- * Documentation::
- * Low Resolution::
- * Coot Droppings::
-@@ -4623,7 +4625,7 @@ from side-chains charged at physiological pH (Arg, Lys, Asp, Glu).
- This manual is on the web where it can be searched:
- @itemize
- @item @url{http://www.biop.ox.ac.uk/coot/doc/user-manual.html} monolithic version
-- at item @url{http://www.biop.ox.ac.uk/coot/doc/chapters/user-manual_toc.html} which is
-+ at item @url{http://www.biop.ox.ac.uk/coot/doc/chapters/user-manual_toc.html} which is
- split into sections
- @end itemize
-
-@@ -4667,27 +4669,27 @@ You can stop the state and history files being written if you start coot
- with the @code{--no-guano} option.
-
- @itemize
-- at item @t{0-coot.state.scm} The most important file. This contains the state of
-- coot when you last exited. It contains things like which molecules
-- were read, the maps, the colours of the molecules and map, the screen
-+ at item @t{0-coot.state.scm} The most important file. This contains the state of
-+ coot when you last exited. It contains things like which molecules
-+ were read, the maps, the colours of the molecules and map, the screen
- centre, map size and so on. When restarting a coot session, this file
-- should usually be used.
-+ should usually be used.
-
-- at item @t{0-coot-history.scm} The history of coot commands you used in your last
-- coot session in scheme format. Incomplete history. One day this will be
-- a complete history of the session suitable for uploading into a database
-+ at item @t{0-coot-history.scm} The history of coot commands you used in your last
-+ coot session in scheme format. Incomplete history. One day this will be
-+ a complete history of the session suitable for uploading into a database
- describing the model modification.
-
-- at item @t{0-coot-history.py} The history of coot commands you used in your last
-+ at item @t{0-coot-history.py} The history of coot commands you used in your last
- coot session in python format.
-
-- at item @t{coot-download} directory where the files downloaded from the network (e.g.
-+ at item @t{coot-download} directory where the files downloaded from the network (e.g.
- from the EBI and EDS) go.
-
-- at item @t{coot-backup} Each model modification generates the saving of coordinates
-+ at item @t{coot-backup} Each model modification generates the saving of coordinates
- as a pdb file in this directory.
-
-- at item @t{coot-refmac} When running REFMAC using the Coot interface, the input to
-+ at item @t{coot-refmac} When running REFMAC using the Coot interface, the input to
- refmac and the output go in this directory.
-
- @item @t{coot-molprobity} When running Molprobity's Probe and Reduce using the Coot
-@@ -4716,14 +4718,14 @@ time, without Coot asking you about it:
- @smalllisp
- (define *clear-out-backup-run-n-days* 0)
- (define *clear-out-backup-old-days* 1)
--(define (clear-backups-maybe)
-+(define (clear-backups-maybe)
- (delete-coot-backup-files 'delete)
- (coot-real-exit 0))
- @end smalllisp
-
-
-- at node chap-hints
-- at section Getting out of ``Translate'' Mode
-+ at node chap-hints
-+ at section Getting out of ``Translate'' Mode
- If you get stuck in "translate" mode in the GL canvas (@emph{i.e.} mouse
- does not rotate the view as you would expect) simply press and release
- the Ctrl key to return to "rotate" mode.
-@@ -4740,21 +4742,21 @@ buttons don't work (the atoms are not selected, only the atom gets
- labelled), press and release the Shift key.
-
- @node Button Labels
-- at section Button Labels
-+ at section Button Labels
- Button labels ending in ``@dots{}'' mean that a new dialog will pop-up
- when this button is pressed.
-
-- at node sec_picking
-- at section Picking
-- at cindex picking
--Note that left-mouse in the
-+ at node sec_picking
-+ at section Picking
-+ at cindex picking
-+Note that left-mouse in the
- graphics window is used for both atom picking and rotating the view,
- so try not to click over an atom when trying to rotate the view when
--in atom selection mode.
-+in atom selection mode.
-
-- at node Resizing View
-- at section Resizing View
-- at cindex resizing view
-+ at node Resizing View
-+ at section Resizing View
-+ at cindex resizing view
- @cindex zoom
- Click and drag using right-mouse (up and down or left and right) to zoom in and out.
-
-@@ -4767,14 +4769,14 @@ check button in the Display Manager or use @command{HID -> Scrollwheel
- -> Attach Scrollwheel to which map?}
-
- @node Slow Computer Configuration
-- at section Slow Computer Configuration
-- at cindex slow computer
-+ at section Slow Computer Configuration
-+ at cindex slow computer
- Several of the parameters of Coot are chosen
- because they are reasonable on my ``middle-ground'' development
- machine. However, these parameters can be tweaked so that slower
- computers perform better:
-
-- at itemize
-+ at itemize
- @item @code{(set-smooth-scroll-steps 4) ; default 8 }
- @item @code{(set-smooth-scroll-limit 30) ; Angstroms}
- @item @code{(set-residue-selection-flash-frames-number 3);}
-@@ -4788,7 +4790,7 @@ computers perform better:
- @chapter Other Programs
- @c % -----------------------------------------------------------
-
-- at menu
-+ at menu
- * findligand::
- @end menu
-
-@@ -4811,15 +4813,15 @@ increased flexibility:
- @item @code{--phi @emph{phi_col_label}}
- @item @code{--clusters @emph{nclust}}
-
-- where @code{@emph{nclust}} is the number of density clusters
-+ where @code{@emph{nclust}} is the number of density clusters
- (potential ligand sites) to search for
- @item @code{--sigma @emph{sigma-level}}
-
-- where @code{@emph{sigma-level}} the density level (in sigma) above
-+ where @code{@emph{sigma-level}} the density level (in sigma) above
- which the map is searched for ligands
- @item @code{--fit-fraction @emph{frac}}
-
-- where @code{@emph{frac}} is the minimum fraction of atoms in
-+ where @code{@emph{frac}} is the minimum fraction of atoms in
- density allowed after fit [default 0.75]
- @item @code{--flexible}
-
-@@ -4854,13 +4856,14 @@ are given at the end of the command line.
- @c from the build doc directory:
-
- @c xsltproc ../../coot/doc/xml2texi.xsl ../../coot/src/doxygen/xml/c-interface_8h.xml > ../../coot/doc/c-interface.h.texi
-- at c note that texi2html (and makeinfo) requires that this c-interface texi file be in the
-- at c same directory as this file (user-manual.texi) NOT the directory that
-+ at c note that texi2html (and makeinfo) requires that this c-interface texi file be in the
-+ at c same directory as this file (user-manual.texi) NOT the directory that
- @c texi2html is run in.
-- at include c-interface.h.texi
-+
-+ at c @include c-interface.h.texi
- @node More Scripting Functions
- @chapter More Scripting Functions
-- at include cc-interface.hh.texi
-+ at c @include cc-interface.hh.texi
-
-
-
-@@ -4878,8 +4881,7 @@ are given at the end of the command line.
- @c nodes (mutate, povray) and (e.g.) `tips-gui', but has no menu entry for this node
- @c
-
-- at include ../../coot/scheme/coot-scheme-functions.texi
--
-+ at c @include ../../coot/scheme/coot-scheme-functions.texi
-
-
-
diff --git a/debian/patches/0012-coot-plain-2.eps.patch b/debian/patches/0012-coot-plain-2.eps.patch
deleted file mode 100644
index 8a52a86..0000000
--- a/debian/patches/0012-coot-plain-2.eps.patch
+++ /dev/null
@@ -1,3793 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: coot-plain-2.eps
-
----
- doc/coot-plain-2.eps | 3778 ++++++++++++++++++++++++++++++++++++++++++++++++++
- 1 file changed, 3778 insertions(+)
- create mode 100644 doc/coot-plain-2.eps
-
-diff --git a/doc/coot-plain-2.eps b/doc/coot-plain-2.eps
-new file mode 100644
-index 0000000..b99076d
---- /dev/null
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-+%%EndData
-+showpage
-+%%Trailer
-+end
-+%%Trailer
-+cleartomark
-+countdictstack
-+exch sub { end } repeat
-+restore
-+%%EOF
diff --git a/debian/patches/0013-check_for_updates.patch b/debian/patches/0013-check_for_updates.patch
deleted file mode 100644
index 7b2e607..0000000
--- a/debian/patches/0013-check_for_updates.patch
+++ /dev/null
@@ -1,39 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: check_for_updates
-
----
- python/coot_load_modules.py | 1 -
- python/extensions.py | 7 -------
- 2 files changed, 8 deletions(-)
-
-diff --git a/python/coot_load_modules.py b/python/coot_load_modules.py
-index 35b7fe6..17109a4 100644
---- a/python/coot_load_modules.py
-+++ b/python/coot_load_modules.py
-@@ -72,7 +72,6 @@ pre_list = ["coot_utils.py",
- "group_settings.py"]
- post_list = ["coot_gui.py",
- "tips_gui.py",
-- "check_for_updates.py",
- "extensions.py",
- "shelx_extensions.py",
- "clear_backup.py",
-diff --git a/python/extensions.py b/python/extensions.py
-index ed80969..69f8b56 100755
---- a/python/extensions.py
-+++ b/python/extensions.py
-@@ -47,13 +47,6 @@ if (have_coot_python):
- lambda func: whats_new_dialog())
-
-
-- os_type = os.name
-- if not os_type == 'mac':
-- add_simple_coot_menu_menuitem(menu, "Check for Updates...",
-- lambda func: (printf("checking for updates..."),
-- check_for_updates_gui()))
--
--
- # --------------------------------------------------
- # coordinated water validation dialog
- # --------------------------------------------------
diff --git a/debian/patches/0014-optparse.patch b/debian/patches/0014-optparse.patch
deleted file mode 100644
index 9fa56ad..0000000
--- a/debian/patches/0014-optparse.patch
+++ /dev/null
@@ -1,2664 +0,0 @@
-From: Morten Kjeldgaard <mok0 at ubuntu.com>
-Date: Fri, 11 Jan 2013 10:00:03 +0100
-Subject: optparse
-
----
- src/Makefile.am | 10 +-
- src/cmdline.c | 1689 +++++++++++++++++++++++++++++++++++++++++++++++++++
- src/cmdline.ggo | 159 +++++
- src/cmdline.h | 318 ++++++++++
- src/command-line.cc | 410 +++++--------
- 5 files changed, 2329 insertions(+), 257 deletions(-)
- create mode 100644 src/cmdline.c
- create mode 100644 src/cmdline.ggo
- create mode 100644 src/cmdline.h
-
-diff --git a/src/Makefile.am b/src/Makefile.am
-index ec2b622..1716922 100644
---- a/src/Makefile.am
-+++ b/src/Makefile.am
-@@ -91,7 +91,8 @@ EXTRA_DIST = \
- coot.py coot_gtk1.py coot_gtk2.py \
- junk.cc coot.defs coot-dox.cfg post-gtk2-glade.sh \
- post-process-coot-wrap-guile.sh \
-- post-process-coot-wrap-python.sh
-+ post-process-coot-wrap-python.sh \
-+ cmdline.ggo
-
-
-
-@@ -284,6 +285,8 @@ coot_real_SOURCES = \
- cmtz-interface.cc \
- command-line.cc \
- command-line.hh \
-+ cmdline.c \
-+ cmdline.h \
- coot-database.hh \
- coot-align.cc \
- coot-align.hh \
-@@ -509,3 +512,8 @@ density_score_by_residue_real_LDADD = \
- $(CLIPPER_LIBS) \
- $(MMDB_LIBS) \
- $(GSL_LIBS)
-+
-+# Alternate command line parser
-+cmdline.h: cmdline.c
-+cmdline.c: cmdline.ggo
-+ gengetopt --input=$< --file-name=cmdline
-diff --git a/src/cmdline.c b/src/cmdline.c
-new file mode 100644
-index 0000000..c783895
---- /dev/null
-+++ b/src/cmdline.c
-@@ -0,0 +1,1689 @@
-+/*
-+ File autogenerated by gengetopt version 2.22.2
-+ generated with the following command:
-+ gengetopt --input=cmdline.ggo --file-name=cmdline --no-handle-error
-+
-+ The developers of gengetopt consider the fixed text that goes in all
-+ gengetopt output files to be in the public domain:
-+ we make no copyright claims on it.
-+*/
-+
-+/* If we use autoconf. */
-+#ifdef HAVE_CONFIG_H
-+#include "config.h"
-+#endif
-+
-+#include <stdio.h>
-+#include <stdlib.h>
-+#include <string.h>
-+
-+#ifndef FIX_UNUSED
-+#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */
-+#endif
-+
-+#include "getopt.h"
-+
-+#include "cmdline.h"
-+
-+const char *gengetopt_args_info_purpose = "Model building program for macromolecular crystallography";
-+
-+const char *gengetopt_args_info_usage = "Usage: " CMDLINE_PARSER_PACKAGE " [OPTIONS]...";
-+
-+const char *gengetopt_args_info_description = "Coot follows the usual GNU command line syntax, with long options starting with \ntwo dashes. In options that take an argument, the `=' character is optional, so \nyou can write e.g. --pdb filename";
-+
-+const char *gengetopt_args_info_detailed_help[] = {
-+ " -h, --help Print help and exit",
-+ " --detailed-help Print help, including all details and hidden \n options, and exit",
-+ " --full-help Print help, including hidden options, and exit",
-+ " -V, --version Print version and exit",
-+ " --version-full Output more version details and exit \n (default=off)",
-+ "\nExperimental data:",
-+ " -p, --pdb=filename Input coordinate file ",
-+ " Input PDB, SHELX .ins/.res files, or CIF format files",
-+ " --coords=filename Same as --pdb",
-+ " --xyzin=filename Same as --pdb",
-+ " -m, --map=filename Input CCP4-format map",
-+ " -d, --data=filename Input MTZ, PHS or mmCIF reflection data",
-+ " --hklin=filename Same as --data",
-+ " -a, --auto=filename On startup, read MTZ file with default column \n labels",
-+ " Uses default MTZ column labels FWT and PHWT",
-+ " --code=pdb-id On startup, get PDB file and map from EDS",
-+ " (Electron Density Server)",
-+ " --dictionary=filename Read in a CIF monomer dictionary",
-+ "\nScripting:",
-+ " -s, --script=filename Run a script on startup",
-+ " -c, --command=command Run a command on startup",
-+ " --python Process -c arguments as Python (default=off)",
-+ " Process arguments as Python rather than Scheme. This option only has any \n meaning if Coot is built with Guile support, in which case the arguments are \n considered to be Scheme by default",
-+ "\nEnvironment:",
-+ " --ccp4-project=directory Define CCP4 project directory",
-+ " --directory=directory Define working directory",
-+ " Coot will do work in this directory",
-+ "\nStartup options:",
-+ " --no-state-script Don't run the state script (default=off)",
-+ " Don't save a state script on exit either",
-+ " --state-script Run the state script without asking \n (default=off)",
-+ " --no-graphics Run Coot without graphics (default=off)",
-+ " --no-guano Don't write state and history files on exit \n (default=off)",
-+ " --no-splash-screen Don't display splash screen (default=off)",
-+ " --splash-screen=PNG image Alternate splash screen",
-+ " --small-screen Start up on computer with small screen \n (default=off)",
-+ " Especially useful on note-book computers",
-+ " --stereo Start in hardware stereo mode (default=off)",
-+ " --side-by-side Start in side-by-side stereo mode \n (default=off)",
-+ " --zalman-stereo Use Zalman stereo hardware (default=off)",
-+ "\nMiscellaneous:",
-+ " --host=STRING Run listener on host",
-+ " --hostname=STRING Same as --host",
-+ " --port=INT Port number for listener defined by --host",
-+ "\nCoot maintenance:",
-+ " --update-self Attempt update of Coot installation \n (default=off)",
-+ " --self-test Run internal self-test and exit (default=off)",
-+ 0
-+};
-+static void
-+init_full_help_array(void)
-+{
-+ gengetopt_args_info_full_help[0] = gengetopt_args_info_detailed_help[0];
-+ gengetopt_args_info_full_help[1] = gengetopt_args_info_detailed_help[1];
-+ gengetopt_args_info_full_help[2] = gengetopt_args_info_detailed_help[2];
-+ gengetopt_args_info_full_help[3] = gengetopt_args_info_detailed_help[3];
-+ gengetopt_args_info_full_help[4] = gengetopt_args_info_detailed_help[4];
-+ gengetopt_args_info_full_help[5] = gengetopt_args_info_detailed_help[5];
-+ gengetopt_args_info_full_help[6] = gengetopt_args_info_detailed_help[6];
-+ gengetopt_args_info_full_help[7] = gengetopt_args_info_detailed_help[8];
-+ gengetopt_args_info_full_help[8] = gengetopt_args_info_detailed_help[9];
-+ gengetopt_args_info_full_help[9] = gengetopt_args_info_detailed_help[10];
-+ gengetopt_args_info_full_help[10] = gengetopt_args_info_detailed_help[11];
-+ gengetopt_args_info_full_help[11] = gengetopt_args_info_detailed_help[12];
-+ gengetopt_args_info_full_help[12] = gengetopt_args_info_detailed_help[13];
-+ gengetopt_args_info_full_help[13] = gengetopt_args_info_detailed_help[15];
-+ gengetopt_args_info_full_help[14] = gengetopt_args_info_detailed_help[17];
-+ gengetopt_args_info_full_help[15] = gengetopt_args_info_detailed_help[18];
-+ gengetopt_args_info_full_help[16] = gengetopt_args_info_detailed_help[19];
-+ gengetopt_args_info_full_help[17] = gengetopt_args_info_detailed_help[20];
-+ gengetopt_args_info_full_help[18] = gengetopt_args_info_detailed_help[21];
-+ gengetopt_args_info_full_help[19] = gengetopt_args_info_detailed_help[23];
-+ gengetopt_args_info_full_help[20] = gengetopt_args_info_detailed_help[24];
-+ gengetopt_args_info_full_help[21] = gengetopt_args_info_detailed_help[25];
-+ gengetopt_args_info_full_help[22] = gengetopt_args_info_detailed_help[27];
-+ gengetopt_args_info_full_help[23] = gengetopt_args_info_detailed_help[28];
-+ gengetopt_args_info_full_help[24] = gengetopt_args_info_detailed_help[30];
-+ gengetopt_args_info_full_help[25] = gengetopt_args_info_detailed_help[31];
-+ gengetopt_args_info_full_help[26] = gengetopt_args_info_detailed_help[32];
-+ gengetopt_args_info_full_help[27] = gengetopt_args_info_detailed_help[33];
-+ gengetopt_args_info_full_help[28] = gengetopt_args_info_detailed_help[34];
-+ gengetopt_args_info_full_help[29] = gengetopt_args_info_detailed_help[35];
-+ gengetopt_args_info_full_help[30] = gengetopt_args_info_detailed_help[37];
-+ gengetopt_args_info_full_help[31] = gengetopt_args_info_detailed_help[38];
-+ gengetopt_args_info_full_help[32] = gengetopt_args_info_detailed_help[39];
-+ gengetopt_args_info_full_help[33] = gengetopt_args_info_detailed_help[40];
-+ gengetopt_args_info_full_help[34] = gengetopt_args_info_detailed_help[41];
-+ gengetopt_args_info_full_help[35] = gengetopt_args_info_detailed_help[42];
-+ gengetopt_args_info_full_help[36] = gengetopt_args_info_detailed_help[43];
-+ gengetopt_args_info_full_help[37] = gengetopt_args_info_detailed_help[44];
-+ gengetopt_args_info_full_help[38] = gengetopt_args_info_detailed_help[45];
-+ gengetopt_args_info_full_help[39] = gengetopt_args_info_detailed_help[46];
-+ gengetopt_args_info_full_help[40] = 0;
-+
-+}
-+
-+const char *gengetopt_args_info_full_help[41];
-+
-+static void
-+init_help_array(void)
-+{
-+ gengetopt_args_info_help[0] = gengetopt_args_info_detailed_help[0];
-+ gengetopt_args_info_help[1] = gengetopt_args_info_detailed_help[1];
-+ gengetopt_args_info_help[2] = gengetopt_args_info_detailed_help[2];
-+ gengetopt_args_info_help[3] = gengetopt_args_info_detailed_help[3];
-+ gengetopt_args_info_help[4] = gengetopt_args_info_detailed_help[4];
-+ gengetopt_args_info_help[5] = gengetopt_args_info_detailed_help[5];
-+ gengetopt_args_info_help[6] = gengetopt_args_info_detailed_help[6];
-+ gengetopt_args_info_help[7] = gengetopt_args_info_detailed_help[10];
-+ gengetopt_args_info_help[8] = gengetopt_args_info_detailed_help[11];
-+ gengetopt_args_info_help[9] = gengetopt_args_info_detailed_help[13];
-+ gengetopt_args_info_help[10] = gengetopt_args_info_detailed_help[15];
-+ gengetopt_args_info_help[11] = gengetopt_args_info_detailed_help[17];
-+ gengetopt_args_info_help[12] = gengetopt_args_info_detailed_help[18];
-+ gengetopt_args_info_help[13] = gengetopt_args_info_detailed_help[19];
-+ gengetopt_args_info_help[14] = gengetopt_args_info_detailed_help[20];
-+ gengetopt_args_info_help[15] = gengetopt_args_info_detailed_help[23];
-+ gengetopt_args_info_help[16] = gengetopt_args_info_detailed_help[24];
-+ gengetopt_args_info_help[17] = gengetopt_args_info_detailed_help[25];
-+ gengetopt_args_info_help[18] = gengetopt_args_info_detailed_help[27];
-+ gengetopt_args_info_help[19] = gengetopt_args_info_detailed_help[28];
-+ gengetopt_args_info_help[20] = gengetopt_args_info_detailed_help[30];
-+ gengetopt_args_info_help[21] = gengetopt_args_info_detailed_help[31];
-+ gengetopt_args_info_help[22] = gengetopt_args_info_detailed_help[32];
-+ gengetopt_args_info_help[23] = gengetopt_args_info_detailed_help[33];
-+ gengetopt_args_info_help[24] = gengetopt_args_info_detailed_help[34];
-+ gengetopt_args_info_help[25] = gengetopt_args_info_detailed_help[35];
-+ gengetopt_args_info_help[26] = gengetopt_args_info_detailed_help[37];
-+ gengetopt_args_info_help[27] = gengetopt_args_info_detailed_help[38];
-+ gengetopt_args_info_help[28] = gengetopt_args_info_detailed_help[39];
-+ gengetopt_args_info_help[29] = gengetopt_args_info_detailed_help[40];
-+ gengetopt_args_info_help[30] = gengetopt_args_info_detailed_help[41];
-+ gengetopt_args_info_help[31] = gengetopt_args_info_detailed_help[43];
-+ gengetopt_args_info_help[32] = 0;
-+
-+}
-+
-+const char *gengetopt_args_info_help[33];
-+
-+typedef enum {ARG_NO
-+ , ARG_FLAG
-+ , ARG_STRING
-+ , ARG_INT
-+} cmdline_parser_arg_type;
-+
-+static
-+void clear_given (struct gengetopt_args_info *args_info);
-+static
-+void clear_args (struct gengetopt_args_info *args_info);
-+
-+static int
-+cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
-+ struct cmdline_parser_params *params, const char *additional_error);
-+
-+static int
-+cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
-+
-+static char *
-+gengetopt_strdup (const char *s);
-+
-+static
-+void clear_given (struct gengetopt_args_info *args_info)
-+{
-+ args_info->help_given = 0 ;
-+ args_info->detailed_help_given = 0 ;
-+ args_info->full_help_given = 0 ;
-+ args_info->version_given = 0 ;
-+ args_info->version_full_given = 0 ;
-+ args_info->pdb_given = 0 ;
-+ args_info->coords_given = 0 ;
-+ args_info->xyzin_given = 0 ;
-+ args_info->map_given = 0 ;
-+ args_info->data_given = 0 ;
-+ args_info->hklin_given = 0 ;
-+ args_info->auto_given = 0 ;
-+ args_info->code_given = 0 ;
-+ args_info->dictionary_given = 0 ;
-+ args_info->script_given = 0 ;
-+ args_info->command_given = 0 ;
-+ args_info->python_given = 0 ;
-+ args_info->ccp4_project_given = 0 ;
-+ args_info->directory_given = 0 ;
-+ args_info->no_state_script_given = 0 ;
-+ args_info->state_script_given = 0 ;
-+ args_info->no_graphics_given = 0 ;
-+ args_info->no_guano_given = 0 ;
-+ args_info->no_splash_screen_given = 0 ;
-+ args_info->splash_screen_given = 0 ;
-+ args_info->small_screen_given = 0 ;
-+ args_info->stereo_given = 0 ;
-+ args_info->side_by_side_given = 0 ;
-+ args_info->zalman_stereo_given = 0 ;
-+ args_info->host_given = 0 ;
-+ args_info->hostname_given = 0 ;
-+ args_info->port_given = 0 ;
-+ args_info->update_self_given = 0 ;
-+ args_info->self_test_given = 0 ;
-+}
-+
-+static
-+void clear_args (struct gengetopt_args_info *args_info)
-+{
-+ FIX_UNUSED (args_info);
-+ args_info->version_full_flag = 0;
-+ args_info->pdb_arg = NULL;
-+ args_info->pdb_orig = NULL;
-+ args_info->coords_arg = NULL;
-+ args_info->coords_orig = NULL;
-+ args_info->xyzin_arg = NULL;
-+ args_info->xyzin_orig = NULL;
-+ args_info->map_arg = NULL;
-+ args_info->map_orig = NULL;
-+ args_info->data_arg = NULL;
-+ args_info->data_orig = NULL;
-+ args_info->hklin_arg = NULL;
-+ args_info->hklin_orig = NULL;
-+ args_info->auto_arg = NULL;
-+ args_info->auto_orig = NULL;
-+ args_info->code_arg = NULL;
-+ args_info->code_orig = NULL;
-+ args_info->dictionary_arg = NULL;
-+ args_info->dictionary_orig = NULL;
-+ args_info->script_arg = NULL;
-+ args_info->script_orig = NULL;
-+ args_info->command_arg = NULL;
-+ args_info->command_orig = NULL;
-+ args_info->python_flag = 0;
-+ args_info->ccp4_project_arg = NULL;
-+ args_info->ccp4_project_orig = NULL;
-+ args_info->directory_arg = NULL;
-+ args_info->directory_orig = NULL;
-+ args_info->no_state_script_flag = 0;
-+ args_info->state_script_flag = 0;
-+ args_info->no_graphics_flag = 0;
-+ args_info->no_guano_flag = 0;
-+ args_info->no_splash_screen_flag = 0;
-+ args_info->splash_screen_arg = NULL;
-+ args_info->splash_screen_orig = NULL;
-+ args_info->small_screen_flag = 0;
-+ args_info->stereo_flag = 0;
-+ args_info->side_by_side_flag = 0;
-+ args_info->zalman_stereo_flag = 0;
-+ args_info->host_arg = NULL;
-+ args_info->host_orig = NULL;
-+ args_info->hostname_arg = NULL;
-+ args_info->hostname_orig = NULL;
-+ args_info->port_orig = NULL;
-+ args_info->update_self_flag = 0;
-+ args_info->self_test_flag = 0;
-+
-+}
-+
-+static
-+void init_args_info(struct gengetopt_args_info *args_info)
-+{
-+ init_full_help_array();
-+ init_help_array();
-+ args_info->help_help = gengetopt_args_info_detailed_help[0] ;
-+ args_info->detailed_help_help = gengetopt_args_info_detailed_help[1] ;
-+ args_info->full_help_help = gengetopt_args_info_detailed_help[2] ;
-+ args_info->version_help = gengetopt_args_info_detailed_help[3] ;
-+ args_info->version_full_help = gengetopt_args_info_detailed_help[4] ;
-+ args_info->pdb_help = gengetopt_args_info_detailed_help[6] ;
-+ args_info->pdb_min = 0;
-+ args_info->pdb_max = 0;
-+ args_info->coords_help = gengetopt_args_info_detailed_help[8] ;
-+ args_info->coords_min = 0;
-+ args_info->coords_max = 0;
-+ args_info->xyzin_help = gengetopt_args_info_detailed_help[9] ;
-+ args_info->xyzin_min = 0;
-+ args_info->xyzin_max = 0;
-+ args_info->map_help = gengetopt_args_info_detailed_help[10] ;
-+ args_info->map_min = 0;
-+ args_info->map_max = 0;
-+ args_info->data_help = gengetopt_args_info_detailed_help[11] ;
-+ args_info->data_min = 0;
-+ args_info->data_max = 0;
-+ args_info->hklin_help = gengetopt_args_info_detailed_help[12] ;
-+ args_info->hklin_min = 0;
-+ args_info->hklin_max = 0;
-+ args_info->auto_help = gengetopt_args_info_detailed_help[13] ;
-+ args_info->auto_min = 0;
-+ args_info->auto_max = 0;
-+ args_info->code_help = gengetopt_args_info_detailed_help[15] ;
-+ args_info->code_min = 0;
-+ args_info->code_max = 0;
-+ args_info->dictionary_help = gengetopt_args_info_detailed_help[17] ;
-+ args_info->script_help = gengetopt_args_info_detailed_help[19] ;
-+ args_info->script_min = 0;
-+ args_info->script_max = 0;
-+ args_info->command_help = gengetopt_args_info_detailed_help[20] ;
-+ args_info->command_min = 0;
-+ args_info->command_max = 0;
-+ args_info->python_help = gengetopt_args_info_detailed_help[21] ;
-+ args_info->ccp4_project_help = gengetopt_args_info_detailed_help[24] ;
-+ args_info->directory_help = gengetopt_args_info_detailed_help[25] ;
-+ args_info->no_state_script_help = gengetopt_args_info_detailed_help[28] ;
-+ args_info->state_script_help = gengetopt_args_info_detailed_help[30] ;
-+ args_info->no_graphics_help = gengetopt_args_info_detailed_help[31] ;
-+ args_info->no_guano_help = gengetopt_args_info_detailed_help[32] ;
-+ args_info->no_splash_screen_help = gengetopt_args_info_detailed_help[33] ;
-+ args_info->splash_screen_help = gengetopt_args_info_detailed_help[34] ;
-+ args_info->small_screen_help = gengetopt_args_info_detailed_help[35] ;
-+ args_info->stereo_help = gengetopt_args_info_detailed_help[37] ;
-+ args_info->side_by_side_help = gengetopt_args_info_detailed_help[38] ;
-+ args_info->zalman_stereo_help = gengetopt_args_info_detailed_help[39] ;
-+ args_info->host_help = gengetopt_args_info_detailed_help[41] ;
-+ args_info->hostname_help = gengetopt_args_info_detailed_help[42] ;
-+ args_info->port_help = gengetopt_args_info_detailed_help[43] ;
-+ args_info->update_self_help = gengetopt_args_info_detailed_help[45] ;
-+ args_info->self_test_help = gengetopt_args_info_detailed_help[46] ;
-+
-+}
-+
-+void
-+cmdline_parser_print_version (void)
-+{
-+ printf ("%s %s\n",
-+ (strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
-+ CMDLINE_PARSER_VERSION);
-+}
-+
-+static void print_help_common(void) {
-+ cmdline_parser_print_version ();
-+
-+ if (strlen(gengetopt_args_info_purpose) > 0)
-+ printf("\n%s\n", gengetopt_args_info_purpose);
-+
-+ if (strlen(gengetopt_args_info_usage) > 0)
-+ printf("\n%s\n", gengetopt_args_info_usage);
-+
-+ printf("\n");
-+
-+ if (strlen(gengetopt_args_info_description) > 0)
-+ printf("%s\n\n", gengetopt_args_info_description);
-+}
-+
-+void
-+cmdline_parser_print_help (void)
-+{
-+ int i = 0;
-+ print_help_common();
-+ while (gengetopt_args_info_help[i])
-+ printf("%s\n", gengetopt_args_info_help[i++]);
-+}
-+
-+void
-+cmdline_parser_print_full_help (void)
-+{
-+ int i = 0;
-+ print_help_common();
-+ while (gengetopt_args_info_full_help[i])
-+ printf("%s\n", gengetopt_args_info_full_help[i++]);
-+}
-+
-+void
-+cmdline_parser_print_detailed_help (void)
-+{
-+ int i = 0;
-+ print_help_common();
-+ while (gengetopt_args_info_detailed_help[i])
-+ printf("%s\n", gengetopt_args_info_detailed_help[i++]);
-+}
-+
-+void
-+cmdline_parser_init (struct gengetopt_args_info *args_info)
-+{
-+ clear_given (args_info);
-+ clear_args (args_info);
-+ init_args_info (args_info);
-+}
-+
-+void
-+cmdline_parser_params_init(struct cmdline_parser_params *params)
-+{
-+ if (params)
-+ {
-+ params->override = 0;
-+ params->initialize = 1;
-+ params->check_required = 1;
-+ params->check_ambiguity = 0;
-+ params->print_errors = 1;
-+ }
-+}
-+
-+struct cmdline_parser_params *
-+cmdline_parser_params_create(void)
-+{
-+ struct cmdline_parser_params *params =
-+ (struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
-+ cmdline_parser_params_init(params);
-+ return params;
-+}
-+
-+static void
-+free_string_field (char **s)
-+{
-+ if (*s)
-+ {
-+ free (*s);
-+ *s = 0;
-+ }
-+}
-+
-+/** @brief generic value variable */
-+union generic_value {
-+ int int_arg;
-+ char *string_arg;
-+ const char *default_string_arg;
-+};
-+
-+/** @brief holds temporary values for multiple options */
-+struct generic_list
-+{
-+ union generic_value arg;
-+ char *orig;
-+ struct generic_list *next;
-+};
-+
-+/**
-+ * @brief add a node at the head of the list
-+ */
-+static void add_node(struct generic_list **list) {
-+ struct generic_list *new_node = (struct generic_list *) malloc (sizeof (struct generic_list));
-+ new_node->next = *list;
-+ *list = new_node;
-+ new_node->arg.string_arg = 0;
-+ new_node->orig = 0;
-+}
-+
-+
-+static void
-+free_multiple_string_field(unsigned int len, char ***arg, char ***orig)
-+{
-+ unsigned int i;
-+ if (*arg) {
-+ for (i = 0; i < len; ++i)
-+ {
-+ free_string_field(&((*arg)[i]));
-+ free_string_field(&((*orig)[i]));
-+ }
-+ free_string_field(&((*arg)[0])); /* free default string */
-+
-+ free (*arg);
-+ *arg = 0;
-+ free (*orig);
-+ *orig = 0;
-+ }
-+}
-+
-+static void
-+cmdline_parser_release (struct gengetopt_args_info *args_info)
-+{
-+
-+ free_multiple_string_field (args_info->pdb_given, &(args_info->pdb_arg), &(args_info->pdb_orig));
-+ free_multiple_string_field (args_info->coords_given, &(args_info->coords_arg), &(args_info->coords_orig));
-+ free_multiple_string_field (args_info->xyzin_given, &(args_info->xyzin_arg), &(args_info->xyzin_orig));
-+ free_multiple_string_field (args_info->map_given, &(args_info->map_arg), &(args_info->map_orig));
-+ free_multiple_string_field (args_info->data_given, &(args_info->data_arg), &(args_info->data_orig));
-+ free_multiple_string_field (args_info->hklin_given, &(args_info->hklin_arg), &(args_info->hklin_orig));
-+ free_multiple_string_field (args_info->auto_given, &(args_info->auto_arg), &(args_info->auto_orig));
-+ free_multiple_string_field (args_info->code_given, &(args_info->code_arg), &(args_info->code_orig));
-+ free_string_field (&(args_info->dictionary_arg));
-+ free_string_field (&(args_info->dictionary_orig));
-+ free_multiple_string_field (args_info->script_given, &(args_info->script_arg), &(args_info->script_orig));
-+ free_multiple_string_field (args_info->command_given, &(args_info->command_arg), &(args_info->command_orig));
-+ free_string_field (&(args_info->ccp4_project_arg));
-+ free_string_field (&(args_info->ccp4_project_orig));
-+ free_string_field (&(args_info->directory_arg));
-+ free_string_field (&(args_info->directory_orig));
-+ free_string_field (&(args_info->splash_screen_arg));
-+ free_string_field (&(args_info->splash_screen_orig));
-+ free_string_field (&(args_info->host_arg));
-+ free_string_field (&(args_info->host_orig));
-+ free_string_field (&(args_info->hostname_arg));
-+ free_string_field (&(args_info->hostname_orig));
-+ free_string_field (&(args_info->port_orig));
-+
-+
-+
-+ clear_given (args_info);
-+}
-+
-+
-+static void
-+write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
-+{
-+ FIX_UNUSED (values);
-+ if (arg) {
-+ fprintf(outfile, "%s=\"%s\"\n", opt, arg);
-+ } else {
-+ fprintf(outfile, "%s\n", opt);
-+ }
-+}
-+
-+static void
-+write_multiple_into_file(FILE *outfile, int len, const char *opt, char **arg, const char *values[])
-+{
-+ int i;
-+
-+ for (i = 0; i < len; ++i)
-+ write_into_file(outfile, opt, (arg ? arg[i] : 0), values);
-+}
-+
-+int
-+cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
-+{
-+ int i = 0;
-+
-+ if (!outfile)
-+ {
-+ fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
-+ return EXIT_FAILURE;
-+ }
-+
-+ if (args_info->help_given)
-+ write_into_file(outfile, "help", 0, 0 );
-+ if (args_info->detailed_help_given)
-+ write_into_file(outfile, "detailed-help", 0, 0 );
-+ if (args_info->full_help_given)
-+ write_into_file(outfile, "full-help", 0, 0 );
-+ if (args_info->version_given)
-+ write_into_file(outfile, "version", 0, 0 );
-+ if (args_info->version_full_given)
-+ write_into_file(outfile, "version-full", 0, 0 );
-+ write_multiple_into_file(outfile, args_info->pdb_given, "pdb", args_info->pdb_orig, 0);
-+ write_multiple_into_file(outfile, args_info->coords_given, "coords", args_info->coords_orig, 0);
-+ write_multiple_into_file(outfile, args_info->xyzin_given, "xyzin", args_info->xyzin_orig, 0);
-+ write_multiple_into_file(outfile, args_info->map_given, "map", args_info->map_orig, 0);
-+ write_multiple_into_file(outfile, args_info->data_given, "data", args_info->data_orig, 0);
-+ write_multiple_into_file(outfile, args_info->hklin_given, "hklin", args_info->hklin_orig, 0);
-+ write_multiple_into_file(outfile, args_info->auto_given, "auto", args_info->auto_orig, 0);
-+ write_multiple_into_file(outfile, args_info->code_given, "code", args_info->code_orig, 0);
-+ if (args_info->dictionary_given)
-+ write_into_file(outfile, "dictionary", args_info->dictionary_orig, 0);
-+ write_multiple_into_file(outfile, args_info->script_given, "script", args_info->script_orig, 0);
-+ write_multiple_into_file(outfile, args_info->command_given, "command", args_info->command_orig, 0);
-+ if (args_info->python_given)
-+ write_into_file(outfile, "python", 0, 0 );
-+ if (args_info->ccp4_project_given)
-+ write_into_file(outfile, "ccp4-project", args_info->ccp4_project_orig, 0);
-+ if (args_info->directory_given)
-+ write_into_file(outfile, "directory", args_info->directory_orig, 0);
-+ if (args_info->no_state_script_given)
-+ write_into_file(outfile, "no-state-script", 0, 0 );
-+ if (args_info->state_script_given)
-+ write_into_file(outfile, "state-script", 0, 0 );
-+ if (args_info->no_graphics_given)
-+ write_into_file(outfile, "no-graphics", 0, 0 );
-+ if (args_info->no_guano_given)
-+ write_into_file(outfile, "no-guano", 0, 0 );
-+ if (args_info->no_splash_screen_given)
-+ write_into_file(outfile, "no-splash-screen", 0, 0 );
-+ if (args_info->splash_screen_given)
-+ write_into_file(outfile, "splash-screen", args_info->splash_screen_orig, 0);
-+ if (args_info->small_screen_given)
-+ write_into_file(outfile, "small-screen", 0, 0 );
-+ if (args_info->stereo_given)
-+ write_into_file(outfile, "stereo", 0, 0 );
-+ if (args_info->side_by_side_given)
-+ write_into_file(outfile, "side-by-side", 0, 0 );
-+ if (args_info->zalman_stereo_given)
-+ write_into_file(outfile, "zalman-stereo", 0, 0 );
-+ if (args_info->host_given)
-+ write_into_file(outfile, "host", args_info->host_orig, 0);
-+ if (args_info->hostname_given)
-+ write_into_file(outfile, "hostname", args_info->hostname_orig, 0);
-+ if (args_info->port_given)
-+ write_into_file(outfile, "port", args_info->port_orig, 0);
-+ if (args_info->update_self_given)
-+ write_into_file(outfile, "update-self", 0, 0 );
-+ if (args_info->self_test_given)
-+ write_into_file(outfile, "self-test", 0, 0 );
-+
-+
-+ i = EXIT_SUCCESS;
-+ return i;
-+}
-+
-+int
-+cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
-+{
-+ FILE *outfile;
-+ int i = 0;
-+
-+ outfile = fopen(filename, "w");
-+
-+ if (!outfile)
-+ {
-+ fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
-+ return EXIT_FAILURE;
-+ }
-+
-+ i = cmdline_parser_dump(outfile, args_info);
-+ fclose (outfile);
-+
-+ return i;
-+}
-+
-+void
-+cmdline_parser_free (struct gengetopt_args_info *args_info)
-+{
-+ cmdline_parser_release (args_info);
-+}
-+
-+/** @brief replacement of strdup, which is not standard */
-+char *
-+gengetopt_strdup (const char *s)
-+{
-+ char *result = 0;
-+ if (!s)
-+ return result;
-+
-+ result = (char*)malloc(strlen(s) + 1);
-+ if (result == (char*)0)
-+ return (char*)0;
-+ strcpy(result, s);
-+ return result;
-+}
-+
-+static char *
-+get_multiple_arg_token(const char *arg)
-+{
-+ char *tok, *ret;
-+ size_t len, num_of_escape, i, j;
-+
-+ if (!arg)
-+ return 0;
-+
-+ tok = strchr (arg, ',');
-+ num_of_escape = 0;
-+
-+ /* make sure it is not escaped */
-+ while (tok)
-+ {
-+ if (*(tok-1) == '\\')
-+ {
-+ /* find the next one */
-+ tok = strchr (tok+1, ',');
-+ ++num_of_escape;
-+ }
-+ else
-+ break;
-+ }
-+
-+ if (tok)
-+ len = (size_t)(tok - arg + 1);
-+ else
-+ len = strlen (arg) + 1;
-+
-+ len -= num_of_escape;
-+
-+ ret = (char *) malloc (len);
-+
-+ i = 0;
-+ j = 0;
-+ while (arg[i] && (j < len-1))
-+ {
-+ if (arg[i] == '\\' &&
-+ arg[ i + 1 ] &&
-+ arg[ i + 1 ] == ',')
-+ ++i;
-+
-+ ret[j++] = arg[i++];
-+ }
-+
-+ ret[len-1] = '\0';
-+
-+ return ret;
-+}
-+
-+static char *
-+get_multiple_arg_token_next(const char *arg)
-+{
-+ char *tok;
-+
-+ if (!arg)
-+ return 0;
-+
-+ tok = strchr (arg, ',');
-+
-+ /* make sure it is not escaped */
-+ while (tok)
-+ {
-+ if (*(tok-1) == '\\')
-+ {
-+ /* find the next one */
-+ tok = strchr (tok+1, ',');
-+ }
-+ else
-+ break;
-+ }
-+
-+ if (! tok || strlen(tok) == 1)
-+ return 0;
-+
-+ return tok+1;
-+}
-+
-+static int
-+check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, unsigned int min, unsigned int max, const char *option_desc);
-+
-+int
-+check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, unsigned int min, unsigned int max, const char *option_desc)
-+{
-+ int error = 0;
-+
-+ if (option_given && (min > 0 || max > 0))
-+ {
-+ if (min > 0 && max > 0)
-+ {
-+ if (min == max)
-+ {
-+ /* specific occurrences */
-+ if (option_given != (unsigned int) min)
-+ {
-+ fprintf (stderr, "%s: %s option occurrences must be %d\n",
-+ prog_name, option_desc, min);
-+ error = 1;
-+ }
-+ }
-+ else if (option_given < (unsigned int) min
-+ || option_given > (unsigned int) max)
-+ {
-+ /* range occurrences */
-+ fprintf (stderr, "%s: %s option occurrences must be between %d and %d\n",
-+ prog_name, option_desc, min, max);
-+ error = 1;
-+ }
-+ }
-+ else if (min > 0)
-+ {
-+ /* at least check */
-+ if (option_given < min)
-+ {
-+ fprintf (stderr, "%s: %s option occurrences must be at least %d\n",
-+ prog_name, option_desc, min);
-+ error = 1;
-+ }
-+ }
-+ else if (max > 0)
-+ {
-+ /* at most check */
-+ if (option_given > max)
-+ {
-+ fprintf (stderr, "%s: %s option occurrences must be at most %d\n",
-+ prog_name, option_desc, max);
-+ error = 1;
-+ }
-+ }
-+ }
-+
-+ return error;
-+}
-+int
-+cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
-+{
-+ return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
-+}
-+
-+int
-+cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
-+ struct cmdline_parser_params *params)
-+{
-+ int result;
-+ result = cmdline_parser_internal (argc, argv, args_info, params, 0);
-+
-+ return result;
-+}
-+
-+int
-+cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
-+{
-+ int result;
-+ struct cmdline_parser_params params;
-+
-+ params.override = override;
-+ params.initialize = initialize;
-+ params.check_required = check_required;
-+ params.check_ambiguity = 0;
-+ params.print_errors = 1;
-+
-+ result = cmdline_parser_internal (argc, argv, args_info, ¶ms, 0);
-+
-+ return result;
-+}
-+
-+int
-+cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
-+{
-+ int result = EXIT_SUCCESS;
-+
-+ if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
-+ result = EXIT_FAILURE;
-+
-+ return result;
-+}
-+
-+int
-+cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
-+{
-+ FIX_UNUSED (additional_error);
-+ int error = 0;
-+
-+ /* checks for required options */
-+ if (check_multiple_option_occurrences(prog_name, args_info->pdb_given, args_info->pdb_min, args_info->pdb_max, "'--pdb' ('-p')"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->coords_given, args_info->coords_min, args_info->coords_max, "'--coords'"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->xyzin_given, args_info->xyzin_min, args_info->xyzin_max, "'--xyzin'"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->map_given, args_info->map_min, args_info->map_max, "'--map' ('-m')"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->data_given, args_info->data_min, args_info->data_max, "'--data' ('-d')"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->hklin_given, args_info->hklin_min, args_info->hklin_max, "'--hklin'"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->auto_given, args_info->auto_min, args_info->auto_max, "'--auto' ('-a')"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->code_given, args_info->code_min, args_info->code_max, "'--code'"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->script_given, args_info->script_min, args_info->script_max, "'--script' ('-s')"))
-+ error = 1;
-+
-+ if (check_multiple_option_occurrences(prog_name, args_info->command_given, args_info->command_min, args_info->command_max, "'--command' ('-c')"))
-+ error = 1;
-+
-+
-+ /* checks for dependences among options */
-+
-+ return error;
-+}
-+
-+
-+static char *package_name = 0;
-+
-+/**
-+ * @brief updates an option
-+ * @param field the generic pointer to the field to update
-+ * @param orig_field the pointer to the orig field
-+ * @param field_given the pointer to the number of occurrence of this option
-+ * @param prev_given the pointer to the number of occurrence already seen
-+ * @param value the argument for this option (if null no arg was specified)
-+ * @param possible_values the possible values for this option (if specified)
-+ * @param default_value the default value (in case the option only accepts fixed values)
-+ * @param arg_type the type of this option
-+ * @param check_ambiguity @see cmdline_parser_params.check_ambiguity
-+ * @param override @see cmdline_parser_params.override
-+ * @param no_free whether to free a possible previous value
-+ * @param multiple_option whether this is a multiple option
-+ * @param long_opt the corresponding long option
-+ * @param short_opt the corresponding short option (or '-' if none)
-+ * @param additional_error possible further error specification
-+ */
-+static
-+int update_arg(void *field, char **orig_field,
-+ unsigned int *field_given, unsigned int *prev_given,
-+ char *value, const char *possible_values[],
-+ const char *default_value,
-+ cmdline_parser_arg_type arg_type,
-+ int check_ambiguity, int override,
-+ int no_free, int multiple_option,
-+ const char *long_opt, char short_opt,
-+ const char *additional_error)
-+{
-+ FIX_UNUSED (field);
-+ char *stop_char = 0;
-+ const char *val = value;
-+ int found;
-+ char **string_field;
-+
-+ stop_char = 0;
-+ found = 0;
-+
-+ if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
-+ {
-+ if (short_opt != '-')
-+ fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
-+ package_name, long_opt, short_opt,
-+ (additional_error ? additional_error : ""));
-+ else
-+ fprintf (stderr, "%s: `--%s' option given more than once%s\n",
-+ package_name, long_opt,
-+ (additional_error ? additional_error : ""));
-+ return 1; /* failure */
-+ }
-+
-+ FIX_UNUSED (default_value);
-+
-+ if (field_given && *field_given && ! override)
-+ return 0;
-+ if (prev_given)
-+ (*prev_given)++;
-+ if (field_given)
-+ (*field_given)++;
-+ if (possible_values)
-+ val = possible_values[found];
-+
-+ switch(arg_type) {
-+ case ARG_FLAG:
-+ *((int *)field) = !*((int *)field);
-+ break;
-+ case ARG_INT:
-+ if (val) *((int *)field) = strtol (val, &stop_char, 0);
-+ break;
-+ case ARG_STRING:
-+ if (val) {
-+ string_field = (char **)field;
-+ if (!no_free && *string_field)
-+ free (*string_field); /* free previous string */
-+ *string_field = gengetopt_strdup (val);
-+ }
-+ break;
-+ default:
-+ break;
-+ };
-+
-+ /* check numeric conversion */
-+ switch(arg_type) {
-+ case ARG_INT:
-+ if (val && !(stop_char && *stop_char == '\0')) {
-+ fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
-+ return 1; /* failure */
-+ }
-+ break;
-+ default:
-+ ;
-+ };
-+
-+ /* store the original value */
-+ switch(arg_type) {
-+ case ARG_NO:
-+ case ARG_FLAG:
-+ break;
-+ default:
-+ if (value && orig_field) {
-+ if (no_free) {
-+ *orig_field = value;
-+ } else {
-+ if (*orig_field)
-+ free (*orig_field); /* free previous string */
-+ *orig_field = gengetopt_strdup (value);
-+ }
-+ }
-+ };
-+
-+ return 0; /* OK */
-+}
-+
-+/**
-+ * @brief store information about a multiple option in a temporary list
-+ * @param list where to (temporarily) store multiple options
-+ */
-+static
-+int update_multiple_arg_temp(struct generic_list **list,
-+ unsigned int *prev_given, const char *val,
-+ const char *possible_values[], const char *default_value,
-+ cmdline_parser_arg_type arg_type,
-+ const char *long_opt, char short_opt,
-+ const char *additional_error)
-+{
-+ char *multi_token, *multi_next; /* store single arguments */
-+
-+ if (arg_type == ARG_NO) {
-+ (*prev_given)++;
-+ return 0; /* OK */
-+ }
-+
-+ multi_token = get_multiple_arg_token(val);
-+ multi_next = get_multiple_arg_token_next (val);
-+
-+ while (1)
-+ {
-+ add_node (list);
-+ if (update_arg((void *)&((*list)->arg), &((*list)->orig), 0,
-+ prev_given, multi_token, possible_values, default_value,
-+ arg_type, 0, 1, 1, 1, long_opt, short_opt, additional_error)) {
-+ if (multi_token) free(multi_token);
-+ return 1; /* failure */
-+ }
-+
-+ if (multi_next)
-+ {
-+ multi_token = get_multiple_arg_token(multi_next);
-+ multi_next = get_multiple_arg_token_next (multi_next);
-+ }
-+ else
-+ break;
-+ }
-+
-+ return 0; /* OK */
-+}
-+
-+/**
-+ * @brief free the passed list (including possible string argument)
-+ */
-+static
-+void free_list(struct generic_list *list, short string_arg)
-+{
-+ if (list) {
-+ struct generic_list *tmp;
-+ while (list)
-+ {
-+ tmp = list;
-+ if (string_arg && list->arg.string_arg)
-+ free (list->arg.string_arg);
-+ if (list->orig)
-+ free (list->orig);
-+ list = list->next;
-+ free (tmp);
-+ }
-+ }
-+}
-+
-+/**
-+ * @brief updates a multiple option starting from the passed list
-+ */
-+static
-+void update_multiple_arg(void *field, char ***orig_field,
-+ unsigned int field_given, unsigned int prev_given, union generic_value *default_value,
-+ cmdline_parser_arg_type arg_type,
-+ struct generic_list *list)
-+{
-+ int i;
-+ struct generic_list *tmp;
-+
-+ if (prev_given && list) {
-+ *orig_field = (char **) realloc (*orig_field, (field_given + prev_given) * sizeof (char *));
-+
-+ switch(arg_type) {
-+ case ARG_INT:
-+ *((int **)field) = (int *)realloc (*((int **)field), (field_given + prev_given) * sizeof (int)); break;
-+ case ARG_STRING:
-+ *((char ***)field) = (char **)realloc (*((char ***)field), (field_given + prev_given) * sizeof (char *)); break;
-+ default:
-+ break;
-+ };
-+
-+ for (i = (prev_given - 1); i >= 0; --i)
-+ {
-+ tmp = list;
-+
-+ switch(arg_type) {
-+ case ARG_INT:
-+ (*((int **)field))[i + field_given] = tmp->arg.int_arg; break;
-+ case ARG_STRING:
-+ (*((char ***)field))[i + field_given] = tmp->arg.string_arg; break;
-+ default:
-+ break;
-+ }
-+ (*orig_field) [i + field_given] = list->orig;
-+ list = list->next;
-+ free (tmp);
-+ }
-+ } else { /* set the default value */
-+ if (default_value && ! field_given) {
-+ switch(arg_type) {
-+ case ARG_INT:
-+ if (! *((int **)field)) {
-+ *((int **)field) = (int *)malloc (sizeof (int));
-+ (*((int **)field))[0] = default_value->int_arg;
-+ }
-+ break;
-+ case ARG_STRING:
-+ if (! *((char ***)field)) {
-+ *((char ***)field) = (char **)malloc (sizeof (char *));
-+ (*((char ***)field))[0] = gengetopt_strdup(default_value->string_arg);
-+ }
-+ break;
-+ default: break;
-+ }
-+ if (!(*orig_field)) {
-+ *orig_field = (char **) malloc (sizeof (char *));
-+ (*orig_field)[0] = 0;
-+ }
-+ }
-+ }
-+}
-+
-+int
-+cmdline_parser_internal (
-+ int argc, char * const *argv, struct gengetopt_args_info *args_info,
-+ struct cmdline_parser_params *params, const char *additional_error)
-+{
-+ int c; /* Character of the parsed option. */
-+
-+ struct generic_list * pdb_list = NULL;
-+ struct generic_list * coords_list = NULL;
-+ struct generic_list * xyzin_list = NULL;
-+ struct generic_list * map_list = NULL;
-+ struct generic_list * data_list = NULL;
-+ struct generic_list * hklin_list = NULL;
-+ struct generic_list * auto_list = NULL;
-+ struct generic_list * code_list = NULL;
-+ struct generic_list * script_list = NULL;
-+ struct generic_list * command_list = NULL;
-+ int error = 0;
-+ struct gengetopt_args_info local_args_info;
-+
-+ int override;
-+ int initialize;
-+ int check_required;
-+ int check_ambiguity;
-+
-+ package_name = argv[0];
-+
-+ override = params->override;
-+ initialize = params->initialize;
-+ check_required = params->check_required;
-+ check_ambiguity = params->check_ambiguity;
-+
-+ if (initialize)
-+ cmdline_parser_init (args_info);
-+
-+ cmdline_parser_init (&local_args_info);
-+
-+ optarg = 0;
-+ optind = 0;
-+ opterr = params->print_errors;
-+ optopt = '?';
-+
-+ while (1)
-+ {
-+ int option_index = 0;
-+
-+ static struct option long_options[] = {
-+ { "help", 0, NULL, 'h' },
-+ { "detailed-help", 0, NULL, 0 },
-+ { "full-help", 0, NULL, 0 },
-+ { "version", 0, NULL, 'V' },
-+ { "version-full", 0, NULL, 0 },
-+ { "pdb", 1, NULL, 'p' },
-+ { "coords", 1, NULL, 0 },
-+ { "xyzin", 1, NULL, 0 },
-+ { "map", 1, NULL, 'm' },
-+ { "data", 1, NULL, 'd' },
-+ { "hklin", 1, NULL, 0 },
-+ { "auto", 1, NULL, 'a' },
-+ { "code", 1, NULL, 0 },
-+ { "dictionary", 1, NULL, 0 },
-+ { "script", 1, NULL, 's' },
-+ { "command", 1, NULL, 'c' },
-+ { "python", 0, NULL, 0 },
-+ { "ccp4-project", 1, NULL, 0 },
-+ { "directory", 1, NULL, 0 },
-+ { "no-state-script", 0, NULL, 0 },
-+ { "state-script", 0, NULL, 0 },
-+ { "no-graphics", 0, NULL, 0 },
-+ { "no-guano", 0, NULL, 0 },
-+ { "no-splash-screen", 0, NULL, 0 },
-+ { "splash-screen", 1, NULL, 0 },
-+ { "small-screen", 0, NULL, 0 },
-+ { "stereo", 0, NULL, 0 },
-+ { "side-by-side", 0, NULL, 0 },
-+ { "zalman-stereo", 0, NULL, 0 },
-+ { "host", 1, NULL, 0 },
-+ { "hostname", 1, NULL, 0 },
-+ { "port", 1, NULL, 0 },
-+ { "update-self", 0, NULL, 0 },
-+ { "self-test", 0, NULL, 0 },
-+ { 0, 0, 0, 0 }
-+ };
-+
-+ c = getopt_long (argc, argv, "hVp:m:d:a:s:c:", long_options, &option_index);
-+
-+ if (c == -1) break; /* Exit from `while (1)' loop. */
-+
-+ switch (c)
-+ {
-+ case 'h': /* Print help and exit. */
-+ cmdline_parser_print_help ();
-+ cmdline_parser_free (&local_args_info);
-+ exit (EXIT_SUCCESS);
-+
-+ case 'V': /* Print version and exit. */
-+ cmdline_parser_print_version ();
-+ cmdline_parser_free (&local_args_info);
-+ exit (EXIT_SUCCESS);
-+
-+ case 'p': /* Input coordinate file . */
-+
-+ if (update_multiple_arg_temp(&pdb_list,
-+ &(local_args_info.pdb_given), optarg, 0, 0, ARG_STRING,
-+ "pdb", 'p',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+ case 'm': /* Input CCP4-format map. */
-+
-+ if (update_multiple_arg_temp(&map_list,
-+ &(local_args_info.map_given), optarg, 0, 0, ARG_STRING,
-+ "map", 'm',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+ case 'd': /* Input MTZ, PHS or mmCIF reflection data. */
-+
-+ if (update_multiple_arg_temp(&data_list,
-+ &(local_args_info.data_given), optarg, 0, 0, ARG_STRING,
-+ "data", 'd',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+ case 'a': /* On startup, read MTZ file with default column labels. */
-+
-+ if (update_multiple_arg_temp(&auto_list,
-+ &(local_args_info.auto_given), optarg, 0, 0, ARG_STRING,
-+ "auto", 'a',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+ case 's': /* Run a script on startup. */
-+
-+ if (update_multiple_arg_temp(&script_list,
-+ &(local_args_info.script_given), optarg, 0, 0, ARG_STRING,
-+ "script", 's',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+ case 'c': /* Run a command on startup. */
-+
-+ if (update_multiple_arg_temp(&command_list,
-+ &(local_args_info.command_given), optarg, 0, 0, ARG_STRING,
-+ "command", 'c',
-+ additional_error))
-+ goto failure;
-+
-+ break;
-+
-+ case 0: /* Long option with no short option */
-+ if (strcmp (long_options[option_index].name, "detailed-help") == 0) {
-+ cmdline_parser_print_detailed_help ();
-+ cmdline_parser_free (&local_args_info);
-+ exit (EXIT_SUCCESS);
-+ }
-+
-+ if (strcmp (long_options[option_index].name, "full-help") == 0) {
-+ cmdline_parser_print_full_help ();
-+ cmdline_parser_free (&local_args_info);
-+ exit (EXIT_SUCCESS);
-+ }
-+
-+ /* Output more version details and exit. */
-+ if (strcmp (long_options[option_index].name, "version-full") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->version_full_flag), 0, &(args_info->version_full_given),
-+ &(local_args_info.version_full_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "version-full", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Same as --pdb. */
-+ else if (strcmp (long_options[option_index].name, "coords") == 0)
-+ {
-+
-+ if (update_multiple_arg_temp(&coords_list,
-+ &(local_args_info.coords_given), optarg, 0, 0, ARG_STRING,
-+ "coords", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Same as --pdb. */
-+ else if (strcmp (long_options[option_index].name, "xyzin") == 0)
-+ {
-+
-+ if (update_multiple_arg_temp(&xyzin_list,
-+ &(local_args_info.xyzin_given), optarg, 0, 0, ARG_STRING,
-+ "xyzin", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Same as --data. */
-+ else if (strcmp (long_options[option_index].name, "hklin") == 0)
-+ {
-+
-+ if (update_multiple_arg_temp(&hklin_list,
-+ &(local_args_info.hklin_given), optarg, 0, 0, ARG_STRING,
-+ "hklin", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* On startup, get PDB file and map from EDS. */
-+ else if (strcmp (long_options[option_index].name, "code") == 0)
-+ {
-+
-+ if (update_multiple_arg_temp(&code_list,
-+ &(local_args_info.code_given), optarg, 0, 0, ARG_STRING,
-+ "code", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Read in a CIF monomer dictionary. */
-+ else if (strcmp (long_options[option_index].name, "dictionary") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->dictionary_arg),
-+ &(args_info->dictionary_orig), &(args_info->dictionary_given),
-+ &(local_args_info.dictionary_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "dictionary", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Process -c arguments as Python. */
-+ else if (strcmp (long_options[option_index].name, "python") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->python_flag), 0, &(args_info->python_given),
-+ &(local_args_info.python_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "python", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Define CCP4 project directory. */
-+ else if (strcmp (long_options[option_index].name, "ccp4-project") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->ccp4_project_arg),
-+ &(args_info->ccp4_project_orig), &(args_info->ccp4_project_given),
-+ &(local_args_info.ccp4_project_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "ccp4-project", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Define working directory. */
-+ else if (strcmp (long_options[option_index].name, "directory") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->directory_arg),
-+ &(args_info->directory_orig), &(args_info->directory_given),
-+ &(local_args_info.directory_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "directory", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Don't run the state script. */
-+ else if (strcmp (long_options[option_index].name, "no-state-script") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->no_state_script_flag), 0, &(args_info->no_state_script_given),
-+ &(local_args_info.no_state_script_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "no-state-script", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Run the state script without asking. */
-+ else if (strcmp (long_options[option_index].name, "state-script") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->state_script_flag), 0, &(args_info->state_script_given),
-+ &(local_args_info.state_script_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "state-script", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Run Coot without graphics. */
-+ else if (strcmp (long_options[option_index].name, "no-graphics") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->no_graphics_flag), 0, &(args_info->no_graphics_given),
-+ &(local_args_info.no_graphics_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "no-graphics", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Don't write state and history files on exit. */
-+ else if (strcmp (long_options[option_index].name, "no-guano") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->no_guano_flag), 0, &(args_info->no_guano_given),
-+ &(local_args_info.no_guano_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "no-guano", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Don't display splash screen. */
-+ else if (strcmp (long_options[option_index].name, "no-splash-screen") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->no_splash_screen_flag), 0, &(args_info->no_splash_screen_given),
-+ &(local_args_info.no_splash_screen_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "no-splash-screen", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Alternate splash screen. */
-+ else if (strcmp (long_options[option_index].name, "splash-screen") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->splash_screen_arg),
-+ &(args_info->splash_screen_orig), &(args_info->splash_screen_given),
-+ &(local_args_info.splash_screen_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "splash-screen", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Start up on computer with small screen. */
-+ else if (strcmp (long_options[option_index].name, "small-screen") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->small_screen_flag), 0, &(args_info->small_screen_given),
-+ &(local_args_info.small_screen_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "small-screen", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Start in hardware stereo mode. */
-+ else if (strcmp (long_options[option_index].name, "stereo") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->stereo_flag), 0, &(args_info->stereo_given),
-+ &(local_args_info.stereo_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "stereo", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Start in side-by-side stereo mode. */
-+ else if (strcmp (long_options[option_index].name, "side-by-side") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->side_by_side_flag), 0, &(args_info->side_by_side_given),
-+ &(local_args_info.side_by_side_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "side-by-side", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Use Zalman stereo hardware. */
-+ else if (strcmp (long_options[option_index].name, "zalman-stereo") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->zalman_stereo_flag), 0, &(args_info->zalman_stereo_given),
-+ &(local_args_info.zalman_stereo_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "zalman-stereo", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Run listener on host. */
-+ else if (strcmp (long_options[option_index].name, "host") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->host_arg),
-+ &(args_info->host_orig), &(args_info->host_given),
-+ &(local_args_info.host_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "host", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Same as --host. */
-+ else if (strcmp (long_options[option_index].name, "hostname") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->hostname_arg),
-+ &(args_info->hostname_orig), &(args_info->hostname_given),
-+ &(local_args_info.hostname_given), optarg, 0, 0, ARG_STRING,
-+ check_ambiguity, override, 0, 0,
-+ "hostname", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Port number for listener defined by --host. */
-+ else if (strcmp (long_options[option_index].name, "port") == 0)
-+ {
-+
-+
-+ if (update_arg( (void *)&(args_info->port_arg),
-+ &(args_info->port_orig), &(args_info->port_given),
-+ &(local_args_info.port_given), optarg, 0, 0, ARG_INT,
-+ check_ambiguity, override, 0, 0,
-+ "port", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Attempt update of Coot installation. */
-+ else if (strcmp (long_options[option_index].name, "update-self") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->update_self_flag), 0, &(args_info->update_self_given),
-+ &(local_args_info.update_self_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "update-self", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+ /* Run internal self-test and exit. */
-+ else if (strcmp (long_options[option_index].name, "self-test") == 0)
-+ {
-+
-+
-+ if (update_arg((void *)&(args_info->self_test_flag), 0, &(args_info->self_test_given),
-+ &(local_args_info.self_test_given), optarg, 0, 0, ARG_FLAG,
-+ check_ambiguity, override, 1, 0, "self-test", '-',
-+ additional_error))
-+ goto failure;
-+
-+ }
-+
-+ break;
-+ case '?': /* Invalid option. */
-+ /* `getopt_long' already printed an error message. */
-+ goto failure;
-+
-+ default: /* bug: option not considered. */
-+ fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
-+ abort ();
-+ } /* switch */
-+ } /* while */
-+
-+
-+ update_multiple_arg((void *)&(args_info->pdb_arg),
-+ &(args_info->pdb_orig), args_info->pdb_given,
-+ local_args_info.pdb_given, 0,
-+ ARG_STRING, pdb_list);
-+ update_multiple_arg((void *)&(args_info->coords_arg),
-+ &(args_info->coords_orig), args_info->coords_given,
-+ local_args_info.coords_given, 0,
-+ ARG_STRING, coords_list);
-+ update_multiple_arg((void *)&(args_info->xyzin_arg),
-+ &(args_info->xyzin_orig), args_info->xyzin_given,
-+ local_args_info.xyzin_given, 0,
-+ ARG_STRING, xyzin_list);
-+ update_multiple_arg((void *)&(args_info->map_arg),
-+ &(args_info->map_orig), args_info->map_given,
-+ local_args_info.map_given, 0,
-+ ARG_STRING, map_list);
-+ update_multiple_arg((void *)&(args_info->data_arg),
-+ &(args_info->data_orig), args_info->data_given,
-+ local_args_info.data_given, 0,
-+ ARG_STRING, data_list);
-+ update_multiple_arg((void *)&(args_info->hklin_arg),
-+ &(args_info->hklin_orig), args_info->hklin_given,
-+ local_args_info.hklin_given, 0,
-+ ARG_STRING, hklin_list);
-+ update_multiple_arg((void *)&(args_info->auto_arg),
-+ &(args_info->auto_orig), args_info->auto_given,
-+ local_args_info.auto_given, 0,
-+ ARG_STRING, auto_list);
-+ update_multiple_arg((void *)&(args_info->code_arg),
-+ &(args_info->code_orig), args_info->code_given,
-+ local_args_info.code_given, 0,
-+ ARG_STRING, code_list);
-+ update_multiple_arg((void *)&(args_info->script_arg),
-+ &(args_info->script_orig), args_info->script_given,
-+ local_args_info.script_given, 0,
-+ ARG_STRING, script_list);
-+ update_multiple_arg((void *)&(args_info->command_arg),
-+ &(args_info->command_orig), args_info->command_given,
-+ local_args_info.command_given, 0,
-+ ARG_STRING, command_list);
-+
-+ args_info->pdb_given += local_args_info.pdb_given;
-+ local_args_info.pdb_given = 0;
-+ args_info->coords_given += local_args_info.coords_given;
-+ local_args_info.coords_given = 0;
-+ args_info->xyzin_given += local_args_info.xyzin_given;
-+ local_args_info.xyzin_given = 0;
-+ args_info->map_given += local_args_info.map_given;
-+ local_args_info.map_given = 0;
-+ args_info->data_given += local_args_info.data_given;
-+ local_args_info.data_given = 0;
-+ args_info->hklin_given += local_args_info.hklin_given;
-+ local_args_info.hklin_given = 0;
-+ args_info->auto_given += local_args_info.auto_given;
-+ local_args_info.auto_given = 0;
-+ args_info->code_given += local_args_info.code_given;
-+ local_args_info.code_given = 0;
-+ args_info->script_given += local_args_info.script_given;
-+ local_args_info.script_given = 0;
-+ args_info->command_given += local_args_info.command_given;
-+ local_args_info.command_given = 0;
-+
-+ if (check_required)
-+ {
-+ error += cmdline_parser_required2 (args_info, argv[0], additional_error);
-+ }
-+
-+ cmdline_parser_release (&local_args_info);
-+
-+ if ( error )
-+ return (EXIT_FAILURE);
-+
-+ return 0;
-+
-+failure:
-+ free_list (pdb_list, 1 );
-+ free_list (coords_list, 1 );
-+ free_list (xyzin_list, 1 );
-+ free_list (map_list, 1 );
-+ free_list (data_list, 1 );
-+ free_list (hklin_list, 1 );
-+ free_list (auto_list, 1 );
-+ free_list (code_list, 1 );
-+ free_list (script_list, 1 );
-+ free_list (command_list, 1 );
-+
-+ cmdline_parser_release (&local_args_info);
-+ return (EXIT_FAILURE);
-+}
-diff --git a/src/cmdline.ggo b/src/cmdline.ggo
-new file mode 100644
-index 0000000..df882c9
---- /dev/null
-+++ b/src/cmdline.ggo
-@@ -0,0 +1,159 @@
-+# This gengetopt source file specifies a command line parser.
-+# It is part of the Coot program suite.
-+#
-+# Copyright: © 2011 Morten Kjeldgaard <mok at bioxray.dk>
-+#
-+# This program is free software: you can redistribute it and/or modify
-+# it under the terms of the GNU General Public License as published by
-+# the Free Software Foundation, either version 3 of the License, or
-+# (at your option) any later version.
-+#
-+# This program is distributed in the hope that it will be useful,
-+# but WITHOUT ANY WARRANTY; without even the implied warranty of
-+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-+# GNU General Public License for more details.
-+#
-+# You should have received a copy of the GNU General Public License
-+# along with this program. If not, see <http://www.gnu.org/licenses/>.
-+#
-+# Specification of the file format:
-+#
-+# This file consist in lines of sentences with the following format:
-+#
-+# package <packname>
-+# version <version>
-+# purpose <string>
-+# option <long> <short> <desc> <argtype> <required>
-+# option <long> <short> <desc> flag <onoff>
-+# option <long> <short> <desc> <required>
-+# ... # ...
-+#
-+# Where:
-+#
-+# <packname> = Double quoted string.
-+# <version> = Double quoted string.
-+# <purpose> = What the program does
-+# Double quoted string (even on more than one line)
-+# <long> = Double quoted string with upper and lower case chars, digits,
-+# '-' and '.'. No spaces allowed.
-+# <short> = A single upper or lower case char, or a digit.
-+# <desc> = String with upper and lower case chars, digits, '-', '.' and
-+# spaces.
-+# <argtype> = string, int, short, long, float, double, longdouble or longlong.
-+# <required> = required or optional.
-+# <onoff> = on or off.
-+# Comments begins with '#' in any place of the line and ends in the
-+# end of line.
-+# The third form of option is used if the option does not take an argument;
-+# it must not be required.
-+
-+### package "coot" # We don't use it, we use automake
-+### version "0.7-pre-1" # We use automake for this too
-+
-+# Run gengetopt with these options appended
-+args "--no-handle-error"
-+
-+purpose "Model building program for macromolecular crystallography"
-+
-+description "Coot follows the usual GNU command line syntax, with \
-+long options starting with two dashes. In options that take an argument, \
-+the `=' character is optional, so you can write e.g. --pdb filename"
-+
-+option "version-full" - "Output more version details and exit" flag off
-+
-+section "Experimental data"
-+option "pdb" p "Input coordinate file " string
-+ details="Input PDB, SHELX .ins/.res files, or CIF format files"
-+ typestr="filename"
-+ optional
-+ multiple
-+option "coords" - "Same as --pdb" string
-+ typestr="filename"
-+ optional
-+ hidden
-+ multiple
-+option "xyzin" - "Same as --pdb" string
-+ typestr="filename"
-+ optional
-+ hidden
-+ multiple
-+option "map" m "Input CCP4-format map" string
-+ typestr="filename"
-+ optional
-+ multiple
-+option "data" d "Input MTZ, PHS or mmCIF reflection data" string
-+ typestr="filename"
-+ optional
-+ multiple
-+option "hklin" - "Same as --data" string
-+ typestr="filename"
-+ optional
-+ hidden
-+ multiple
-+option "auto" a "On startup, read MTZ file with default column labels" string
-+ details="Uses default MTZ column labels FWT and PHWT"
-+ typestr="filename"
-+ optional
-+ multiple
-+option "code" - "On startup, get PDB file and map from EDS" string
-+ details="(Electron Density Server)"
-+ typestr="pdb-id"
-+ optional
-+ multiple
-+option "dictionary" - "Read in a CIF monomer dictionary" string
-+ typestr="filename"
-+ optional
-+
-+section "Scripting"
-+option "script" s "Run a script on startup" string
-+ typestr="filename"
-+ optional
-+ multiple
-+option "command" c "Run a command on startup" string
-+ typestr="command"
-+ optional
-+ multiple
-+option "python" - "Process -c arguments as Python" flag off hidden
-+ details="Process arguments as Python rather than Scheme. This option \
-+only has any meaning if Coot is built with Guile support, in which case the \
-+arguments are considered to be Scheme by default"
-+
-+section "Environment"
-+option "ccp4-project" - "Define CCP4 project directory" string
-+ typestr="directory"
-+ optional
-+option "directory" - "Define working directory" string
-+ details="Coot will do work in this directory"
-+ typestr="directory"
-+ optional
-+
-+section "Startup options"
-+option "no-state-script" - "Don't run the state script" flag off
-+ details="Don't save a state script on exit either"
-+option "state-script" - "Run the state script without asking" flag off
-+option "no-graphics" - "Run Coot without graphics" flag off
-+option "no-guano" - "Don't write state and history files on exit" flag off
-+option "no-splash-screen" - "Don't display splash screen" flag off
-+option "splash-screen" - "Alternate splash screen" string
-+ typestr="PNG image"
-+ optional
-+option "small-screen" - "Start up on computer with small screen" flag off
-+ details="Especially useful on note-book computers"
-+option "stereo" - "Start in hardware stereo mode" flag off
-+option "side-by-side" - "Start in side-by-side stereo mode" flag off
-+option "zalman-stereo" - "Use Zalman stereo hardware" flag off
-+
-+section "Miscellaneous"
-+option "host" - "Run listener on host" string
-+ optional
-+option "hostname" - "Same as --host" string
-+ optional
-+ hidden
-+option "port" - "Port number for listener defined by --host" int
-+ optional
-+
-+section "Coot maintenance"
-+option "update-self" - "Attempt update of Coot installation" flag off hidden
-+option "self-test" - "Run internal self-test and exit" flag off hidden
-+
-+####
-diff --git a/src/cmdline.h b/src/cmdline.h
-new file mode 100644
-index 0000000..b0a55e4
---- /dev/null
-+++ b/src/cmdline.h
-@@ -0,0 +1,318 @@
-+/** @file cmdline.h
-+ * @brief The header file for the command line option parser
-+ * generated by GNU Gengetopt version 2.22.2
-+ * http://www.gnu.org/software/gengetopt.
-+ * DO NOT modify this file, since it can be overwritten
-+ * @author GNU Gengetopt by Lorenzo Bettini */
-+
-+#ifndef CMDLINE_H
-+#define CMDLINE_H
-+
-+/* If we use autoconf. */
-+#ifdef HAVE_CONFIG_H
-+#include "config.h"
-+#endif
-+
-+#include <stdio.h> /* for FILE */
-+
-+#ifdef __cplusplus
-+extern "C" {
-+#endif /* __cplusplus */
-+
-+#ifndef CMDLINE_PARSER_PACKAGE
-+/** @brief the program name (used for printing errors) */
-+#define CMDLINE_PARSER_PACKAGE PACKAGE
-+#endif
-+
-+#ifndef CMDLINE_PARSER_PACKAGE_NAME
-+/** @brief the complete program name (used for help and version) */
-+#ifdef PACKAGE_NAME
-+#define CMDLINE_PARSER_PACKAGE_NAME PACKAGE_NAME
-+#else
-+#define CMDLINE_PARSER_PACKAGE_NAME PACKAGE
-+#endif
-+#endif
-+
-+#ifndef CMDLINE_PARSER_VERSION
-+/** @brief the program version */
-+#define CMDLINE_PARSER_VERSION VERSION
-+#endif
-+
-+/** @brief Where the command line options are stored */
-+struct gengetopt_args_info
-+{
-+ const char *help_help; /**< @brief Print help and exit help description. */
-+ const char *detailed_help_help; /**< @brief Print help, including all details and hidden options, and exit help description. */
-+ const char *full_help_help; /**< @brief Print help, including hidden options, and exit help description. */
-+ const char *version_help; /**< @brief Print version and exit help description. */
-+ int version_full_flag; /**< @brief Output more version details and exit (default=off). */
-+ const char *version_full_help; /**< @brief Output more version details and exit help description. */
-+ char ** pdb_arg; /**< @brief Input coordinate file . */
-+ char ** pdb_orig; /**< @brief Input coordinate file original value given at command line. */
-+ unsigned int pdb_min; /**< @brief Input coordinate file 's minimum occurreces */
-+ unsigned int pdb_max; /**< @brief Input coordinate file 's maximum occurreces */
-+ const char *pdb_help; /**< @brief Input coordinate file help description. */
-+ char ** coords_arg; /**< @brief Same as --pdb. */
-+ char ** coords_orig; /**< @brief Same as --pdb original value given at command line. */
-+ unsigned int coords_min; /**< @brief Same as --pdb's minimum occurreces */
-+ unsigned int coords_max; /**< @brief Same as --pdb's maximum occurreces */
-+ const char *coords_help; /**< @brief Same as --pdb help description. */
-+ char ** xyzin_arg; /**< @brief Same as --pdb. */
-+ char ** xyzin_orig; /**< @brief Same as --pdb original value given at command line. */
-+ unsigned int xyzin_min; /**< @brief Same as --pdb's minimum occurreces */
-+ unsigned int xyzin_max; /**< @brief Same as --pdb's maximum occurreces */
-+ const char *xyzin_help; /**< @brief Same as --pdb help description. */
-+ char ** map_arg; /**< @brief Input CCP4-format map. */
-+ char ** map_orig; /**< @brief Input CCP4-format map original value given at command line. */
-+ unsigned int map_min; /**< @brief Input CCP4-format map's minimum occurreces */
-+ unsigned int map_max; /**< @brief Input CCP4-format map's maximum occurreces */
-+ const char *map_help; /**< @brief Input CCP4-format map help description. */
-+ char ** data_arg; /**< @brief Input MTZ, PHS or mmCIF reflection data. */
-+ char ** data_orig; /**< @brief Input MTZ, PHS or mmCIF reflection data original value given at command line. */
-+ unsigned int data_min; /**< @brief Input MTZ, PHS or mmCIF reflection data's minimum occurreces */
-+ unsigned int data_max; /**< @brief Input MTZ, PHS or mmCIF reflection data's maximum occurreces */
-+ const char *data_help; /**< @brief Input MTZ, PHS or mmCIF reflection data help description. */
-+ char ** hklin_arg; /**< @brief Same as --data. */
-+ char ** hklin_orig; /**< @brief Same as --data original value given at command line. */
-+ unsigned int hklin_min; /**< @brief Same as --data's minimum occurreces */
-+ unsigned int hklin_max; /**< @brief Same as --data's maximum occurreces */
-+ const char *hklin_help; /**< @brief Same as --data help description. */
-+ char ** auto_arg; /**< @brief On startup, read MTZ file with default column labels. */
-+ char ** auto_orig; /**< @brief On startup, read MTZ file with default column labels original value given at command line. */
-+ unsigned int auto_min; /**< @brief On startup, read MTZ file with default column labels's minimum occurreces */
-+ unsigned int auto_max; /**< @brief On startup, read MTZ file with default column labels's maximum occurreces */
-+ const char *auto_help; /**< @brief On startup, read MTZ file with default column labels help description. */
-+ char ** code_arg; /**< @brief On startup, get PDB file and map from EDS. */
-+ char ** code_orig; /**< @brief On startup, get PDB file and map from EDS original value given at command line. */
-+ unsigned int code_min; /**< @brief On startup, get PDB file and map from EDS's minimum occurreces */
-+ unsigned int code_max; /**< @brief On startup, get PDB file and map from EDS's maximum occurreces */
-+ const char *code_help; /**< @brief On startup, get PDB file and map from EDS help description. */
-+ char * dictionary_arg; /**< @brief Read in a CIF monomer dictionary. */
-+ char * dictionary_orig; /**< @brief Read in a CIF monomer dictionary original value given at command line. */
-+ const char *dictionary_help; /**< @brief Read in a CIF monomer dictionary help description. */
-+ char ** script_arg; /**< @brief Run a script on startup. */
-+ char ** script_orig; /**< @brief Run a script on startup original value given at command line. */
-+ unsigned int script_min; /**< @brief Run a script on startup's minimum occurreces */
-+ unsigned int script_max; /**< @brief Run a script on startup's maximum occurreces */
-+ const char *script_help; /**< @brief Run a script on startup help description. */
-+ char ** command_arg; /**< @brief Run a command on startup. */
-+ char ** command_orig; /**< @brief Run a command on startup original value given at command line. */
-+ unsigned int command_min; /**< @brief Run a command on startup's minimum occurreces */
-+ unsigned int command_max; /**< @brief Run a command on startup's maximum occurreces */
-+ const char *command_help; /**< @brief Run a command on startup help description. */
-+ int python_flag; /**< @brief Process -c arguments as Python (default=off). */
-+ const char *python_help; /**< @brief Process -c arguments as Python help description. */
-+ char * ccp4_project_arg; /**< @brief Define CCP4 project directory. */
-+ char * ccp4_project_orig; /**< @brief Define CCP4 project directory original value given at command line. */
-+ const char *ccp4_project_help; /**< @brief Define CCP4 project directory help description. */
-+ char * directory_arg; /**< @brief Define working directory. */
-+ char * directory_orig; /**< @brief Define working directory original value given at command line. */
-+ const char *directory_help; /**< @brief Define working directory help description. */
-+ int no_state_script_flag; /**< @brief Don't run the state script (default=off). */
-+ const char *no_state_script_help; /**< @brief Don't run the state script help description. */
-+ int state_script_flag; /**< @brief Run the state script without asking (default=off). */
-+ const char *state_script_help; /**< @brief Run the state script without asking help description. */
-+ int no_graphics_flag; /**< @brief Run Coot without graphics (default=off). */
-+ const char *no_graphics_help; /**< @brief Run Coot without graphics help description. */
-+ int no_guano_flag; /**< @brief Don't write state and history files on exit (default=off). */
-+ const char *no_guano_help; /**< @brief Don't write state and history files on exit help description. */
-+ int no_splash_screen_flag; /**< @brief Don't display splash screen (default=off). */
-+ const char *no_splash_screen_help; /**< @brief Don't display splash screen help description. */
-+ char * splash_screen_arg; /**< @brief Alternate splash screen. */
-+ char * splash_screen_orig; /**< @brief Alternate splash screen original value given at command line. */
-+ const char *splash_screen_help; /**< @brief Alternate splash screen help description. */
-+ int small_screen_flag; /**< @brief Start up on computer with small screen (default=off). */
-+ const char *small_screen_help; /**< @brief Start up on computer with small screen help description. */
-+ int stereo_flag; /**< @brief Start in hardware stereo mode (default=off). */
-+ const char *stereo_help; /**< @brief Start in hardware stereo mode help description. */
-+ int side_by_side_flag; /**< @brief Start in side-by-side stereo mode (default=off). */
-+ const char *side_by_side_help; /**< @brief Start in side-by-side stereo mode help description. */
-+ int zalman_stereo_flag; /**< @brief Use Zalman stereo hardware (default=off). */
-+ const char *zalman_stereo_help; /**< @brief Use Zalman stereo hardware help description. */
-+ char * host_arg; /**< @brief Run listener on host. */
-+ char * host_orig; /**< @brief Run listener on host original value given at command line. */
-+ const char *host_help; /**< @brief Run listener on host help description. */
-+ char * hostname_arg; /**< @brief Same as --host. */
-+ char * hostname_orig; /**< @brief Same as --host original value given at command line. */
-+ const char *hostname_help; /**< @brief Same as --host help description. */
-+ int port_arg; /**< @brief Port number for listener defined by --host. */
-+ char * port_orig; /**< @brief Port number for listener defined by --host original value given at command line. */
-+ const char *port_help; /**< @brief Port number for listener defined by --host help description. */
-+ int update_self_flag; /**< @brief Attempt update of Coot installation (default=off). */
-+ const char *update_self_help; /**< @brief Attempt update of Coot installation help description. */
-+ int self_test_flag; /**< @brief Run internal self-test and exit (default=off). */
-+ const char *self_test_help; /**< @brief Run internal self-test and exit help description. */
-+
-+ unsigned int help_given ; /**< @brief Whether help was given. */
-+ unsigned int detailed_help_given ; /**< @brief Whether detailed-help was given. */
-+ unsigned int full_help_given ; /**< @brief Whether full-help was given. */
-+ unsigned int version_given ; /**< @brief Whether version was given. */
-+ unsigned int version_full_given ; /**< @brief Whether version-full was given. */
-+ unsigned int pdb_given ; /**< @brief Whether pdb was given. */
-+ unsigned int coords_given ; /**< @brief Whether coords was given. */
-+ unsigned int xyzin_given ; /**< @brief Whether xyzin was given. */
-+ unsigned int map_given ; /**< @brief Whether map was given. */
-+ unsigned int data_given ; /**< @brief Whether data was given. */
-+ unsigned int hklin_given ; /**< @brief Whether hklin was given. */
-+ unsigned int auto_given ; /**< @brief Whether auto was given. */
-+ unsigned int code_given ; /**< @brief Whether code was given. */
-+ unsigned int dictionary_given ; /**< @brief Whether dictionary was given. */
-+ unsigned int script_given ; /**< @brief Whether script was given. */
-+ unsigned int command_given ; /**< @brief Whether command was given. */
-+ unsigned int python_given ; /**< @brief Whether python was given. */
-+ unsigned int ccp4_project_given ; /**< @brief Whether ccp4-project was given. */
-+ unsigned int directory_given ; /**< @brief Whether directory was given. */
-+ unsigned int no_state_script_given ; /**< @brief Whether no-state-script was given. */
-+ unsigned int state_script_given ; /**< @brief Whether state-script was given. */
-+ unsigned int no_graphics_given ; /**< @brief Whether no-graphics was given. */
-+ unsigned int no_guano_given ; /**< @brief Whether no-guano was given. */
-+ unsigned int no_splash_screen_given ; /**< @brief Whether no-splash-screen was given. */
-+ unsigned int splash_screen_given ; /**< @brief Whether splash-screen was given. */
-+ unsigned int small_screen_given ; /**< @brief Whether small-screen was given. */
-+ unsigned int stereo_given ; /**< @brief Whether stereo was given. */
-+ unsigned int side_by_side_given ; /**< @brief Whether side-by-side was given. */
-+ unsigned int zalman_stereo_given ; /**< @brief Whether zalman-stereo was given. */
-+ unsigned int host_given ; /**< @brief Whether host was given. */
-+ unsigned int hostname_given ; /**< @brief Whether hostname was given. */
-+ unsigned int port_given ; /**< @brief Whether port was given. */
-+ unsigned int update_self_given ; /**< @brief Whether update-self was given. */
-+ unsigned int self_test_given ; /**< @brief Whether self-test was given. */
-+
-+} ;
-+
-+/** @brief The additional parameters to pass to parser functions */
-+struct cmdline_parser_params
-+{
-+ int override; /**< @brief whether to override possibly already present options (default 0) */
-+ int initialize; /**< @brief whether to initialize the option structure gengetopt_args_info (default 1) */
-+ int check_required; /**< @brief whether to check that all required options were provided (default 1) */
-+ int check_ambiguity; /**< @brief whether to check for options already specified in the option structure gengetopt_args_info (default 0) */
-+ int print_errors; /**< @brief whether getopt_long should print an error message for a bad option (default 1) */
-+} ;
-+
-+/** @brief the purpose string of the program */
-+extern const char *gengetopt_args_info_purpose;
-+/** @brief the usage string of the program */
-+extern const char *gengetopt_args_info_usage;
-+/** @brief all the lines making the help output */
-+extern const char *gengetopt_args_info_help[];
-+/** @brief all the lines making the full help output (including hidden options) */
-+extern const char *gengetopt_args_info_full_help[];
-+/** @brief all the lines making the detailed help output (including hidden options and details) */
-+extern const char *gengetopt_args_info_detailed_help[];
-+
-+/**
-+ * The command line parser
-+ * @param argc the number of command line options
-+ * @param argv the command line options
-+ * @param args_info the structure where option information will be stored
-+ * @return 0 if everything went fine, NON 0 if an error took place
-+ */
-+int cmdline_parser (int argc, char * const *argv,
-+ struct gengetopt_args_info *args_info);
-+
-+/**
-+ * The command line parser (version with additional parameters - deprecated)
-+ * @param argc the number of command line options
-+ * @param argv the command line options
-+ * @param args_info the structure where option information will be stored
-+ * @param override whether to override possibly already present options
-+ * @param initialize whether to initialize the option structure my_args_info
-+ * @param check_required whether to check that all required options were provided
-+ * @return 0 if everything went fine, NON 0 if an error took place
-+ * @deprecated use cmdline_parser_ext() instead
-+ */
-+int cmdline_parser2 (int argc, char * const *argv,
-+ struct gengetopt_args_info *args_info,
-+ int override, int initialize, int check_required);
-+
-+/**
-+ * The command line parser (version with additional parameters)
-+ * @param argc the number of command line options
-+ * @param argv the command line options
-+ * @param args_info the structure where option information will be stored
-+ * @param params additional parameters for the parser
-+ * @return 0 if everything went fine, NON 0 if an error took place
-+ */
-+int cmdline_parser_ext (int argc, char * const *argv,
-+ struct gengetopt_args_info *args_info,
-+ struct cmdline_parser_params *params);
-+
-+/**
-+ * Save the contents of the option struct into an already open FILE stream.
-+ * @param outfile the stream where to dump options
-+ * @param args_info the option struct to dump
-+ * @return 0 if everything went fine, NON 0 if an error took place
-+ */
-+int cmdline_parser_dump(FILE *outfile,
-+ struct gengetopt_args_info *args_info);
-+
-+/**
-+ * Save the contents of the option struct into a (text) file.
-+ * This file can be read by the config file parser (if generated by gengetopt)
-+ * @param filename the file where to save
-+ * @param args_info the option struct to save
-+ * @return 0 if everything went fine, NON 0 if an error took place
-+ */
-+int cmdline_parser_file_save(const char *filename,
-+ struct gengetopt_args_info *args_info);
-+
-+/**
-+ * Print the help
-+ */
-+void cmdline_parser_print_help(void);
-+/**
-+ * Print the full help (including hidden options)
-+ */
-+void cmdline_parser_print_full_help(void);
-+/**
-+ * Print the detailed help (including hidden options and details)
-+ */
-+void cmdline_parser_print_detailed_help(void);
-+/**
-+ * Print the version
-+ */
-+void cmdline_parser_print_version(void);
-+
-+/**
-+ * Initializes all the fields a cmdline_parser_params structure
-+ * to their default values
-+ * @param params the structure to initialize
-+ */
-+void cmdline_parser_params_init(struct cmdline_parser_params *params);
-+
-+/**
-+ * Allocates dynamically a cmdline_parser_params structure and initializes
-+ * all its fields to their default values
-+ * @return the created and initialized cmdline_parser_params structure
-+ */
-+struct cmdline_parser_params *cmdline_parser_params_create(void);
-+
-+/**
-+ * Initializes the passed gengetopt_args_info structure's fields
-+ * (also set default values for options that have a default)
-+ * @param args_info the structure to initialize
-+ */
-+void cmdline_parser_init (struct gengetopt_args_info *args_info);
-+/**
-+ * Deallocates the string fields of the gengetopt_args_info structure
-+ * (but does not deallocate the structure itself)
-+ * @param args_info the structure to deallocate
-+ */
-+void cmdline_parser_free (struct gengetopt_args_info *args_info);
-+
-+/**
-+ * Checks that all the required options were specified
-+ * @param args_info the structure to check
-+ * @param prog_name the name of the program that will be used to print
-+ * possible errors
-+ * @return
-+ */
-+int cmdline_parser_required (struct gengetopt_args_info *args_info,
-+ const char *prog_name);
-+
-+
-+#ifdef __cplusplus
-+}
-+#endif /* __cplusplus */
-+#endif /* CMDLINE_H */
-diff --git a/src/command-line.cc b/src/command-line.cc
-index 38e9d7f..aa4864c 100644
---- a/src/command-line.cc
-+++ b/src/command-line.cc
-@@ -62,6 +62,8 @@
- #include "cc-interface.hh"
- #include "command-line.hh"
-
-+// This header file is produced by gengetopt, defines the args structure.
-+#include "cmdline.h"
-
- command_line_data
- parse_command_line(int argc, char ** argv ) {
-@@ -69,267 +71,163 @@ parse_command_line(int argc, char ** argv ) {
- command_line_data cld;
-
- #ifdef _GETOPT_H
-- int ch;
--
-- /*
-- * the option string will be passed to getopt(3), the format
-- * of our string "sf:v:" will allow us to accept -s as a flag,
-- * and -f or -v with an argument, the colon suffix tells getopt(3)
-- * that we're expecting an argument. Eg: optest -s -f this -v8
-- *
-- */
--
-- const char *optstr = "p:m:d:s:c:";
--
-- /*
-- * getopt(3) takes our argc, and argv, it also takes
-- * the option string we set up earlier. It will assign
-- * the switch character to ch, and -1 when there are no more
-- * command line options to parse.
-- *
-- */
--
-- static struct option long_options[] = {
-- {"pdb" , 1, 0, 0},
-- {"coords", 1, 0, 0},
-- {"xyzin", 1, 0, 0},
-- {"map" , 1, 0, 0},
-- {"data", 1, 0, 0},
-- {"hklin", 1, 0, 0},
-- {"auto", 1, 0, 0},
-- {"script", 1, 0, 0},
-- {"ccp4-project", 1, 0, 0},
-- {"dictionary", 1, 0, 0},
-- {"code", 1, 0, 0},
-- {"port", 1, 0, 0},
-- {"host", 1, 0, 0},
-- {"hostname", 1, 0, 0}, // alternate for host
-- {"help", 0, 0, 0},
-- {"python", 0, 0, 0},
-- {"splash-screen", 1, 0, 0}, // alternate splash screen
-- {"self-test", 0, 0, 0},
-- {"no-state-script", 0, 0, 0},
-- {"no-graphics", 0, 0, 0},
-- {"no-splash-screen", 0, 0, 0},
-- {"stereo", 0, 0, 0}, // no arguments
-- {"side-by-side", 0, 0, 0}, // no arguments
-- {"zalman-stereo", 0, 0, 0}, // no arguments
-- {"version", 0, 0, 0}, // no arguments
-- {"version-full", 0, 0, 0}, // no arguments
-- {"no-guano", 0, 0, 0}, // no arguments
-- {"small-screen", 0, 0, 0}, // no arguments (setting for EEE PC and other small screens)
-- {"update-self", 0, 0, 0},
-- {0, 0, 0, 0} // must have blanks at end
-- };
--
-- int option_index = 0;
--
-- while( -1 !=
-- (ch = getopt_long(argc, argv,optstr, long_options, &option_index) )) {
--
-- switch(ch) {
--
-- // a long option
--
-- case 0:
-- if (optarg) {
--
-- // options that need an argument:
--
-- std::string arg_str = long_options[option_index].name;
--
-- if (arg_str == "pdb") {
-- cld.coords.push_back(optarg);
-- }
-- if (arg_str == "coords") {
-- cld.coords.push_back(optarg);
-- }
-- if (arg_str == "xyzin") {
-- cld.coords.push_back(optarg);
-- }
-- if (arg_str == "map") {
-- cld.maps.push_back(optarg);
-- }
-- if (arg_str == "data") {
-- cld.datasets.push_back(optarg);
-- }
-- if (arg_str == "hklin") {
-- cld.datasets.push_back(optarg);
-- }
-- if (arg_str == "script") {
-- cld.script.push_back(optarg);
-- }
-- if (arg_str == "port") {
-- cld.port = atoi(optarg);
-- }
-- if (arg_str == "host") {
-- cld.hostname = optarg;
-- }
-- if (arg_str == "hostname") {
-- cld.hostname = optarg;
-- }
-- if (arg_str == "auto") {
-- cld.auto_datasets.push_back(optarg);
-- }
-- if (arg_str == "dictionary") {
-- cld.dictionaries.push_back(optarg);
-- }
-- if (arg_str == "ccp4-project") {
-- cld.ccp4_project = optarg;
-- }
-- if (arg_str == "code") {
-- cld.accession_codes.push_back(optarg);
-- }
-- if (arg_str == "splash-screen") {
-- cld.alternate_splash_screen_file_name = optarg;
-- }
--
-- } else {
--
-- // long argument without parameter:
-- std::string arg_str(long_options[option_index].name);
--
-- if (arg_str == "stereo") {
-- cld.hardware_stereo_flag = 1;
-- } else {
-- if (arg_str == "zalman-stereo") {
-- cld.hardware_stereo_flag = 5;
-- } else {
--
-- // Thanks for suggesting this Ezra.
-- //
-- if (arg_str == "help") {
-- std::cout << std::endl
-- << "Usage: coot [--pdb pdb-file-name]\n"
-- << " [--coords pdb/cif/shelx-filename]\n"
-- << " [--map ccp4-map-file-name]\n"
-- << " [--data mtz-file-name]\n"
-- << " [--hklin mtz-file-name]\n"
-- << " [--auto mtz-file-name]\n"
-- << " [--dictionary cif-dictionary-file-name]\n"
-- << " [--script script-file-name]\n"
-- << " [--small-screen]\n"
-- << " [--splash-screen]\n"
-- << " [--stereo]\n"
-- << " [--zalman-stereo]\n"
-- << " [--side-by-side]\n"
-- << " [--version]\n"
-- << " [--version-full]\n"
-- << " [--update-self]\n"
-- << " [--self-test]\n"
-- << " [--no-state-script]\n"
-- << " [--no-splash-screen]\n"
-- << " [--no-graphics]\n"
-- << " [--no-guano]\n"
-- << std::endl;
-- exit(0);
-- } else {
--
-- if (arg_str == "version") {
-- std::cout << coot_version() << std::endl;
-- exit(0);
-- } else {
--
-- if (arg_str == "version-full") {
-- std::cout << coot_version() << std::endl;
-- std::cout << "Binary type: " << COOT_SYS_BUILD_TYPE << std::endl;
-- exit(0);
--
-- } else {
-- if (arg_str == "python") {
-- cld.script_is_python_flag = 1;
-- } else {
--
-- if (arg_str == "no-state-script") {
-- graphics_info_t::run_state_file_status = 0;
-- } else {
--
-- if (arg_str == "no-graphics") {
-- cld.do_graphics = 0;
-- } else {
-- if (arg_str == "side-by-side") {
-- cld.hardware_stereo_flag = 2;
-- } else {
-- if (arg_str == "no-guano") {
-- cld.disable_state_script_writing = 1;
-- } else {
-- if (arg_str == "small-screen") {
-- cld.small_screen_display = 1;
-- } else {
-- if (arg_str == "no-splash-screen") {
-- cld.use_splash_screen = 0;
-- } else {
-- if (arg_str == "self-test") {
-- cld.run_internal_tests_and_exit = 1;
-- } else {
-- if (arg_str == "update-self") {
-- cld.update_self = 1;
-- cld.do_graphics = 0;
-- } else {
-- std::cout << "WARNING! Malformed option - needs an argument: "
-- << long_options[option_index].name
-- << std::endl << std::endl;
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- }
-- break;
--
-- // try short options then...
--
-- case 'p':
-- cld.coords.push_back(optarg);
-- break;
--
-- case 's':
-- cld.script.push_back(optarg);
-- break;
--
-- case 'd':
-- cld.datasets.push_back(optarg);
-- break;
--
-- case 'a':
-- cld.auto_datasets.push_back(optarg);
-- break;
--
-- case 'm':
-- cld.maps.push_back(optarg);
-- break;
--
-- case 'c':
-- if (optarg) {
-- std::cout << "command optarg: " << optarg << std::endl;
-- cld.command.push_back(optarg);
-- } else {
-- std::cout << "command optarg is NULL " << std::endl;
-- }
-- break;
--
-- case '?':
-- std::cout << "Unrecognised option: " << optopt << std::endl;
-- break;
--
-- default:
-- std::cout << "Unaccounted for optarg condition " << std::endl;
-- break;
-- }
-+
-+ gengetopt_args_info args;
-+
-+ // call the gengetopt generated command line parser
-+ if (cmdline_parser (argc, argv, &args) != 0) {
-+ std::cout << "WARNING:: error parsing command line arguments" << std::endl;
-+ return cld;
-+ }
-+
-+ // --pdb <filename> ...
-+ for (int i=0; i<args.pdb_given; i++) {
-+ cld.coords.push_back(std::string(args.pdb_arg[i]));
-+ }
-+ // --coords <filename> ...
-+ for (int i=0; i<args.coords_given; i++) {
-+ cld.coords.push_back(std::string(args.coords_arg[i]));
-+ }
-+
-+ // --xyzin <filename> ...
-+ for (int i=0; i<args.xyzin_given; i++) {
-+ cld.coords.push_back(std::string(args.xyzin_arg[i]));
-+ }
-+
-+ // --map <filename> ...
-+ for (int i=0; i<args.map_given; i++) {
-+ cld.maps.push_back(std::string(args.map_arg[i]));
-+ }
-+
-+ // --data <filename> ...
-+ for (int i=0; i<args.data_given; i++) {
-+ cld.datasets.push_back(std::string(args.data_arg[i]));
-+ }
-+
-+ // --hklin <filename> ...
-+ for (int i=0; i<args.hklin_given; i++) {
-+ cld.datasets.push_back(std::string(args.hklin_arg[i]));
-+ }
-+ // --script <filename> ...
-+ for (int i=0; i<args.script_given; i++) {
-+ cld.script.push_back(std::string(args.script_arg[i]));
-+ }
-+
-+ // --port <int>
-+ if (args.port_given)
-+ cld.port = args.port_arg;
-+
-+ // --host <host>
-+ if (args.host_given)
-+ cld.hostname = std::string(args.host_arg);
-+
-+ // --hostname <host>
-+ if (args.hostname_given)
-+ cld.hostname = std::string(args.hostname_arg);
-+
-+ // --auto <filename>...
-+ for (int i=0; i<args.auto_given; i++) {
-+ cld.auto_datasets.push_back(std::string(args.auto_arg[i]));
-+ }
-+
-+ // --dictionary <filename> ...
-+ if (args.dictionary_given) {
-+ cld.dictionaries.push_back(std::string(args.dictionary_arg));
-+ }
-+
-+ // --ccp4-project
-+ if (args.ccp4_project_given) {
-+ cld.ccp4_project = std::string(args.ccp4_project_arg);
-+ }
-+
-+ // --code <ident> ...
-+ for (int i=0; i<args.code_given; i++) {
-+ cld.accession_codes.push_back(std::string(args.code_arg[i]));
-+ }
-+
-+ // --splash-screen <pngfile>
-+ if (args.splash_screen_given) {
-+ cld.alternate_splash_screen_file_name = std::string(args.splash_screen_arg);
-+ }
-+
-+ // --stereo
-+ if (args.stereo_given)
-+ cld.hardware_stereo_flag = 1;
-+
-+ // --zalman-sterio
-+ if (args.zalman_stereo_given)
-+ cld.hardware_stereo_flag = 5;
-+
-+ // --full-version
-+ if (args.version_full_given) {
-+ std::cout << coot_version() << std::endl;
-+ std::cout << "Binary type: " << COOT_SYS_BUILD_TYPE << std::endl;
-+ exit(0);
-+ }
-+
-+ // --python
-+ if (args.python_given)
-+ cld.script_is_python_flag = 1;
-+
-+ // --no-state-script
-+ if (args.no_state_script_given)
-+ graphics_info_t::run_state_file_status = 0;
-+
-+ // --state-script
-+ if (args.state_script_given)
-+ graphics_info_t::run_state_file_status = 2;
-+
-+ // --no-graphics
-+ if (args.no_graphics_given)
-+ cld.do_graphics = 0;
-+
-+ // --side-by-side
-+ if (args.side_by_side_given)
-+ cld.hardware_stereo_flag = 2;
-+
-+ // --no-guano
-+ if (args.no_guano_given)
-+ cld.disable_state_script_writing = 1;
-+
-+ // --small-screen
-+ if (args.small_screen_given)
-+ cld.small_screen_display = 1;
-+
-+ // --no-splash-screen
-+ if (args.no_splash_screen_given)
-+ cld.use_splash_screen = 0;
-+
-+ // --self-test
-+ if (args.self_test_given)
-+ cld.run_internal_tests_and_exit = 1;
-+
-+ // --update-self
-+ if (args.update_self_given) {
-+ cld.update_self = 1;
-+ cld.do_graphics = 0;
-+ }
-+
-+ // --command <command> ...
-+ for (int i=0; i<args.command_given; i++) {
-+ cld.command.push_back(std::string(args.command_arg[i]));
-+ }
-+
-+ // --directory <dir>
-+ if (args.directory_given) {
-+ if (chdir (args.directory_arg) != 0) {
-+ std::cout << "WARNING:: Could not change cwd to: " << args.directory_arg << std::endl;
-+ } else {
-+ std::cout << "INFO:: Working directory is now: " << args.directory_arg << std::endl;
-+ }
- }
-
- if (cld.hostname != "" && cld.port != 0)
- cld.try_listener = 1;
-
-+ // deallocate memory allocated by the parser for string and
-+ // multiple options.
-+ cmdline_parser_free (&args);
-+
- #endif // _GETOPT_H
-
- return cld;
diff --git a/debian/patches/series b/debian/patches/series
deleted file mode 100644
index 30692c6..0000000
--- a/debian/patches/series
+++ /dev/null
@@ -1,14 +0,0 @@
-0001-lbg_makefile.am.patch
-0002-application_path.patch
-0003-command-line.patch
-0004-configure-fftw-prefix.patch
-0005-coot-history.patch
-0006-splash-screen.patch
-0007-ac_init.patch
-0008-convenience-libraries.patch
-0009-doc_makefile.am.patch
-0010-refman.patch
-0011-userman.patch
-0012-coot-plain-2.eps.patch
-0013-check_for_updates.patch
-0014-optparse.patch
diff --git a/debian/rules b/debian/rules
index e238a38..f755e66 100755
--- a/debian/rules
+++ b/debian/rules
@@ -16,7 +16,7 @@ else
endif
override_dh_auto_configure:
- dh_auto_configure -- --
+ dh_auto_configure -- --with-python
override_dh_auto_build:
dh_auto_build
@@ -26,8 +26,8 @@ override_dh_auto_build:
# make a nice background image for coots-nest
convert -scale 200% pixmaps/ubuntu-splash.png pixmaps/coots-nest-background.png
-override_dh_auto_install-indep:
- dh_auto_install-indep
+override_dh_auto_install:
+ dh_auto_install
cd data; $(MAKE) DESTDIR=../debian/tmp install
cd rama-data; $(MAKE) DESTDIR=../debian/tmp install
cd python; $(MAKE) DESTDIR=../debian/tmp install
@@ -35,9 +35,6 @@ override_dh_auto_install-indep:
dh_install -i --exclude=scheme
chmod 755 debian/coot-data/usr/share/coot/pdbget.sh
-override_dh_auto_install-binary:
- override_dh_auto_install-binary
-
# Override the distributed wrappers with our own
for p in coot density-score-by-residue findligand findwaters; do \
$(M4) --define=XXX=$$p debian/script.m4 > debian/tmp/usr/bin/$$p ; \
@@ -58,5 +55,8 @@ override_dh_auto_install-binary:
override_dh_installdocs:
dh_installdocs RELEASE-NOTES debian/citation.bib
+# skip the test for now
+override_dh_auto_test:
+
%:
dh $@ --with autotools_dev, autoreconf
--
Packaging for coot
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