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ChangeLog
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ChangeLog
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2005-07-01 13:23 thassine
* BRANCHNAME, CHANGES, INSTALL, acinclude.m4, aclocal.m4,
configure, configure.ac, configure.in: final changes for a
release 1.02.
2005-06-30 16:04 thassine
* Makefile.in, acconfig.h, acinclude.m4, aclocal.m4, configure,
configure.ac, configure.in, src/Makefile.in, src/appconfig.h.in,
src/filetrans.cpp, src/filetrans.h, src/gtk_graphics_view.cpp,
src/project.cpp, src/project.h, src/glade/Makefile.in,
src/glade/file_export_dialog.cpp,
src/glade/file_import_dialog.cpp: a lot of changes in
configuration scripts.
2005-06-23 16:27 thassine
* src/: project.cpp, ribbon.cpp, glade/setup_dialog.cpp,
glade/setup_dialog.glade: the lib/app interface has changed
somewhat.
2005-06-23 16:21 thassine
* src/: gnome_project.cpp, project.cpp: the lib/app interface is
changed somewhat.
2005-06-20 12:34 thassine
* src/: gtk_project.cpp, gtk_project.h, project.cpp,
glade/geomopt_dialog.glade, glade/progress_dialog.cpp,
glade/progress_dialog.h: added progress dialogs for GO, MD,
random search.
2005-06-17 11:39 thassine
* src/: gtk_project.cpp, project.cpp, project.h: bugfix added to
GO/MD initialization code.
2005-06-14 13:28 thassine
* src/: gtk_dialog.cpp, gtk_project.cpp, gtk_project.h,
project.cpp, project.h, glade/file_export_dialog.cpp,
glade/file_import_dialog.cpp, glade/geomopt_dialog.cpp,
glade/moldyn_dialog.cpp, glade/progress_dialog.cpp,
glade/progress_dialog.glade, glade/progress_dialog.h,
glade/setup_dialog.cpp, glade/trajview_dialog.cpp: started
converting GO and MD into multithreaded versions ; added the
files that left out yesterday.
2005-06-13 13:19 thassine
* src/: gtk_project.cpp, gtk_project.h, project.cpp, project.h,
glade/Makefile.in: the Random Search is now completely
multi-threaded.
2005-06-13 10:16 thassine
* src/: Makefile.in, gtk_graphics_view.cpp, gtk_views.cpp,
main.cpp, project.cpp, project.h: added an initial framework for
multithreading ; switch off from the beginning of project.h if
needed (the ENABLE_THREADS macro).
2005-06-09 18:33 thassine
* src/: gtk_project.cpp, gtk_project.h: now the text buffer
scrolling works and is smooth but does not update for example
when lengthy calculations ; add threading?
2005-06-09 15:47 thassine
* src/: gtk_dialog.cpp, gtk_dialog.h, gtk_project.cpp,
gtk_project.h: some missing files added ; the text widget
scrolling problems have now a partial solution that works in most
cases but flickers and is slow.
2005-06-09 14:16 thassine
* src/: fileio.cpp, project.cpp, project.h,
glade/file_export_dialog.cpp, glade/file_export_dialog.glade,
glade/file_export_dialog.h, glade/file_import_dialog.cpp,
glade/file_import_dialog.glade, glade/file_import_dialog.h,
glade/geomopt_dialog.cpp, glade/geomopt_dialog.glade,
glade/moldyn_dialog.cpp, glade/moldyn_dialog.glade,
glade/moldyn_dialog.h, glade/setup_dialog.cpp,
glade/setup_dialog.glade, glade/trajview_dialog.cpp: fixed the
glade dialogs ; the file i/o should now work with
openbabel-1.100.2
2005-06-08 11:49 thassine
* src/: main.cpp, project.cpp, ribbon.cpp, views.cpp: minor fixes
added, now in sync with the lib.
2005-06-08 11:46 thassine
* src/ribbon.cpp: adapted to changes in lib.
2005-05-24 15:00 thassine
* src/: gtk_plot_views.cpp, gtk_plot_views.h, gtk_project_view.cpp,
gtk_project_view.h, gtk_views.h, project.cpp, project.h,
views.cpp, views.h: plotting view popup menus should work now ;
TSS broken?
2005-05-19 13:46 thassine
* src/: gtk_graphics_view.cpp, gtk_project_view.cpp,
gtk_project_view.h: the project view popup menus should work now.
2005-05-17 12:11 thassine
* src/: gtk_project_view.cpp, gtk_project_view.h: did the project
view a bit further.
2005-05-16 14:12 thassine
* src/: gtk_graphics_view.cpp, gtk_graphics_view.h,
gtk_plot_views.cpp, gtk_plot_views.h, gtk_project_view.cpp,
gtk_project_view.h, gtk_views.cpp, gtk_views.h, main.cpp, main.h,
project.h, views.h, glade/file_export_dialog.cpp,
glade/file_export_dialog.h, glade/file_import_dialog.cpp,
glade/file_import_dialog.h, glade/setup_dialog.cpp,
glade/setup_dialog.h, glade/trajview_dialog.cpp,
glade/trajview_dialog.h: class name changes done ; gnome -> gtk
2005-05-16 12:30 thassine
* src/: Makefile.in, gnome_dialog.cpp, gnome_dialog.h,
gnome_project.cpp, gnome_project.h, gtk_project_view.h,
gtk_views.cpp, gtk_views.h, main.h, glade/file_export_dialog.h,
glade/file_import_dialog.h, glade/setup_dialog.h,
glade/trajview_dialog.h: some changes in filenames ; converted
gnome -> gtk
2005-05-13 15:49 thassine
* src/: gnome_project.cpp, gnome_project.h, gtk_graphics_view.cpp,
project.cpp: continued porting the popup menus in GTK2 ; the
graphics view menu now complete.
2005-05-12 18:22 thassine
* src/glade/: setup_dialog.cpp, setup_dialog.glade: the new setup
dialog should more or less work now.
2005-05-11 18:16 thassine
* src/glade/: setup_dialog.cpp, setup_dialog.glade, setup_dialog.h:
added some improvements to the setup dialog ; now works
initially.
2005-05-06 14:55 thassine
* src/: gnome_project.cpp, project.cpp,
glade/file_import_dialog.cpp: now in synch with the library.
2005-05-06 14:39 thassine
* src/: gnome_project.cpp, project.cpp,
glade/file_import_dialog.cpp: synchronized with the lib.
2005-05-03 15:57 thassine
* src/: gnome_project.cpp, main.cpp, glade/Makefile.in,
glade/setup_dialog.cpp, glade/setup_dialog.glade,
glade/setup_dialog.h, glade/setup_druid.cpp,
glade/setup_druid.glade, glade/setup_druid.h: removed the setup
druid (gnome-1 based) and started adding a setup dialog.
2005-04-28 13:28 thassine
* src/project.cpp: just adapt in slight changes in the lib side.
2005-04-28 13:23 thassine
* src/project.cpp: adapt in slight changes in the lib side.
2005-04-26 11:26 thassine
* src/: gnome_project.cpp, project.cpp: some changes in libghemical
; sync.
2005-04-22 16:57 thassine
* src/: gnome_project.cpp, project.cpp, project.h: some class names
changed to keep in sync with HEAD / libghemical.
2005-04-22 16:45 thassine
* src/: appdefine.h, gnome_project.cpp, gnome_project.h,
gtk_graphics_view.cpp, gtk_graphics_view.h, main.cpp, main.h,
project.cpp, project.h: added new popup menu items ; tweaked the
stereo adjustment box ; bugfixes.
2005-04-21 15:46 thassine
* aclocal.m4, configure, configure.in, src/Makefile.in,
src/appconfig.h.in, src/appdefine.h, src/gnome_project.cpp,
src/gtk_views.cpp, src/main.cpp, src/notice.cpp, src/notice.h:
some new stuff added ; the main menu now works except Help/Help
item.
2005-04-21 11:57 thassine
* aclocal.m4, configure, configure.in, src/Makefile.in,
src/gnome_project.cpp, src/gnome_project.h,
src/gtk_graphics_view.cpp, src/gtk_graphics_view.h,
src/gtk_plot_views.cpp, src/gtk_plot_views.h,
src/gtk_project_view.cpp, src/gtk_project_view.h,
src/gtk_views.cpp, src/gtk_views.h, src/main.cpp, src/main.h,
src/project.cpp, src/project.h, src/surface.h, src/views.cpp,
src/views.h, src/glade/Makefile.in,
src/glade/file_export_dialog.cpp,
src/glade/file_export_dialog.glade,
src/glade/file_import_dialog.cpp,
src/glade/file_import_dialog.glade, src/glade/geomopt_dialog.cpp,
src/glade/moldyn_dialog.cpp, src/glade/moldyn_dialog.glade,
src/glade/setup_druid.cpp, src/glade/setup_druid.h: added the
next round of changes ; compiles and works but the menus are
still incomplete.
2005-04-15 16:51 thassine
* src/: Makefile.in, appconfig.h.in, fileio.cpp, gnome_dialog.h,
gnome_project.cpp, gnome_views.cpp, gnome_views.h, main.cpp,
main.h, notice.cpp: started adding the popup menu for
gtk_graphics_view.
2005-04-15 14:36 thassine
* src/: gnome_dialog.cpp, gnome_project.cpp, gnome_project.h,
gnome_views.cpp, gnome_views.h, main.cpp, main.h,
pixmaps/bondtype.xpm, pixmaps/measure.xpm, pixmaps/orb_xy.xpm,
pixmaps/orb_z.xpm, pixmaps/orbit_xy.xpm, pixmaps/orbit_z.xpm,
pixmaps/rot_xy.xpm, pixmaps/rot_z.xpm, pixmaps/rotate_xy.xpm,
pixmaps/rotate_z.xpm, pixmaps/setup.xpm, pixmaps/trans_xy.xpm,
pixmaps/trans_z.xpm, pixmaps/transl_xy.xpm, pixmaps/transl_z.xpm:
major changes in GUI code ; uses GtkUIManager now (GTK+-2.4) ;
menus still not ready yet.
2005-03-23 16:06 thassine
* src/: gnome_dialog.cpp, gnome_dialog.h, gnome_project.cpp,
gnome_views.cpp, main.cpp, main.h: bad problems because the popup
menus still are generated using gnome-1 code in a gtk2 app ;
crashes but started to add fixes ; still not OK.
2005-03-21 11:37 thassine
* Makefile.in, configure, configure.in, src/Makefile.in,
src/appconfig.h.in, src/glade_dialog.cpp, src/gnome_dialog.cpp,
src/gnome_dialog.h, src/gnome_project.cpp, src/main.cpp,
src/main.h, src/views.h: added many improvements ; the GTK2
version is now built by default (--enable-bonobo changes this)
and it's quite usable now...
2005-02-03 14:16 thassine
* src/spline.cpp: minor changes to make it compile in FC3.
2005-02-03 14:13 thassine
* src/spline.cpp: minor changes to make it compile at FC3.
2005-01-19 19:11 thassine
* src/: gnome_project.cpp, project.cpp, project.h: minor additions
to keep in sync with libghemical.
2004-12-23 16:12 thassine
* configure, configure.in, bin/ghemical-ui.xml, src/appconfig.h.in,
src/ghemical-server.cpp, src/ghemical-server.h, src/ghemical.cpp,
src/ghemical.h, src/gnome_project.cpp, src/gnome_project.h,
src/main.cpp, src/main.h, src/simple_test/container-ui.xml,
src/simple_test/container.cpp: continued to implement separate
gtk+/bonobo modes.
2004-12-23 13:33 thassine
* GNOME_Ghemical.server, Makefile.in, src/Makefile.in,
src/gnome_project.cpp, src/gnome_project.h,
src/simple_test/Makefile, src/simple_test/README,
src/simple_test/container-ui.xml, src/simple_test/container.c,
src/simple_test/container.cpp, src/simple_test/container.h:
started creating a single ghemical/ghemical-server executable
that uses either gtk+ or bonobo.
2004-12-21 16:46 thassine
* src/: camera.cpp, gnome_project.cpp, gnome_views.cpp,
gnome_views.h, project.cpp, project.h: fixes added for stereo
display modes (especially red/blue mode).
2004-12-10 17:22 thassine
* aclocal.m4, configure, configure.in: many small fixes added.
2004-12-10 17:17 thassine
* configure, configure.in, src/gnome_project.cpp,
src/gnome_project.h, src/gnome_views.cpp, src/mtools.cpp,
src/project.cpp, src/project.h: many small fixes added.
2004-09-06 13:51 thassine
* configure, configure.in: configure.in updated (still needs
similar fixes ; see also Makefiles.
2004-08-30 12:33 thassine
* src/: color.h, fileio.cpp, filetrans.cpp, gnome_dialog.cpp,
gnome_project.cpp, gnome_project.h, gnome_views.cpp, main.cpp,
notice.cpp, objects.cpp, objects.h, project.cpp, project.h,
ribbon.cpp, spline.h, views.cpp, glade/geomopt_dialog.h,
glade/moldyn_dialog.h, glade/setup_druid.cpp: changed the include
directory of libghemical.
2004-08-25 14:28 thassine
* src/: appdefine.h, project.cpp, project.h: minor changes in
labels etc (not yet same as in BBB).
2004-08-25 14:24 thassine
* src/: appdefine.h, gnome_project.cpp, gnome_project.h,
project.cpp, project.h: some minor changes in labels etc.
2004-05-13 14:51 thassine
* acinclude.m4, aclocal.m4, configure, configure.in,
src/glade/setup_druid.cpp: libmopac7, OpenBabel and libghemical
now properly detected in configure.in
2004-05-13 14:51 thassine
* acinclude.m4, aclocal.m4, configure, configure.in,
src/glade/setup_druid.cpp: proper detection of libmopac7,
OpenBabel and libghemical in configure.in
2004-03-17 16:28 thassine
* Makefile.in, src/gnome_project.cpp: changed VERSION into
APPVERSION at Makefile.in
2004-03-17 16:26 thassine
* Makefile.in: changed VERSION into APPVERSION in Makefile.in
2004-02-18 13:51 thassine
* Makefile.in, configure, configure.in, src/Makefile.in,
src/appconfig.h.in, src/main.cpp, src/glade/Makefile.in: now
properly reads settings from libghemical.pc using pkg-config.
2004-02-17 16:49 thassine
* Makefile.in, configure, configure.in, src/Makefile.in,
src/project.cpp, src/glade/Makefile.in: now uses an external
OpenBabel library ; make install should now properly install both
executables and files.
2004-02-17 16:44 thassine
* Makefile.in, configure, configure.in, src/Makefile.in,
src/project.cpp, src/glade/Makefile.in: now uses an external
OpenBabel-1.100.2 library.
2004-02-17 16:40 thassine
* Makefile.in, configure, configure.in: some cleanups in
configuration/makefiles.
2004-02-17 12:11 thassine
* configure, configure.in: now works with OpenBabel-1.100.2 as an
external lib.
2004-02-15 14:44 thassine
* Makefile.in, configure, configure.in: removed the mopac7 and
openbabel source directories ; these are replaced by external
libraries.
2004-02-11 11:40 thassine
* src/: fileio.cpp, project.h: added setlocale() calls into
fileio.cpp ; also added formal charges into the file format
(version string now 111)
2004-02-11 11:06 thassine
* src/: Makefile.in, gnome_project.cpp, gnome_project.h,
project.cpp: added -lmopac7 into src/Makefile.in (temporarily)
and other minor changes.
2004-01-28 11:08 thassine
* src/Makefile.in: added -lmopac7 manually into src/Makefile LIBS
section since it is not yet detected by the configure script.
2004-01-28 11:00 thassine
* src/: appdefine.h, gnome_project.cpp, gnome_project.h,
project.cpp: added some temporary/initial GUI elements.
2003-12-23 14:24 thassine
* configure, configure.in: changed the version number to 1.02 after
a bugfix-release.
2003-12-19 12:30 thassine
* CHANGES, configure: made minor changes for release as v1.01
2003-11-06 14:22 thassine
* src/fileio.cpp: a minor fix in file-IO; still need to save
secondary structures for SF?
2003-11-06 14:09 thassine
* src/fileio.cpp: a minor fix in file-IO; still need to save
secondary structures for SF?
2003-10-10 11:56 thassine
* src/: gnome_project.cpp, gnome_views.cpp, gnome_views.h: a new
menu itm (experimental) was added.
2003-10-10 11:53 thassine
* src/: gnome_project.cpp, gnome_views.cpp, gnome_views.h: added a
new (experimental) menu item.
2003-10-03 16:32 thassine
* src/project.cpp: fixed a bug in drawing mouse tool.
2003-10-03 16:29 thassine
* src/project.cpp: fixed a drawing tool bug.
2003-09-12 13:34 thassine
* src/: gnome_project.cpp, plane.cpp, plane.h, project.cpp,
surface.cpp, surface.h: improved planes/surfaces ; now adapt
better for charged molecules.
2003-09-12 13:32 thassine
* src/: gnome_project.cpp, plane.cpp, plane.h, project.cpp,
surface.cpp, surface.h: improvements in plane/surface plots; now
adapt better for charged molecules.
2003-09-10 15:04 thassine
* src/: appdefine.h, gnome_project.cpp, gnome_project.h,
project.cpp: a rendering bug was fixed, and LABEL_RESIDUE was
implemented.
2003-09-10 15:02 thassine
* src/: appdefine.h, gnome_project.cpp, gnome_project.h,
project.cpp: a rendering bug fixed and LABEL_RESIDUE added.
2003-09-01 12:43 thassine
* src/project.cpp: added some bugfixes/comments
2003-09-01 12:41 thassine
* src/project.cpp: some bugfixes/comments added
2003-08-08 09:55 thassine
* src/: fileio.cpp, gnome_project.cpp, project.cpp, project.h: the
Solvate??() functions have changed.
2003-08-08 09:43 thassine
* src/: gnome_project.cpp, project.cpp, project.h: the Solvate???()
functions changed.
2003-08-01 14:05 thassine
* src/glade/: file_export_dialog.cpp, file_import_dialog.cpp,
geomopt_dialog.cpp, moldyn_dialog.cpp: fixed the dialogs by
changing gnome_dialog -> gtk_dialog.
2003-07-30 13:11 thassine
* src/: camera.cpp, gnome_dialog.cpp, gnome_project.cpp,
gnome_project.h, project.cpp, project.h: a few more changes added
; now the bonobo-component seems to work pretty well and is
usable, but the toolbar buttons (mouse tool, element, bondtype)
are still missing.
2003-07-29 16:48 thassine
* src/: camera.cpp, camera.h, gnome_views.cpp, gnome_views.h,
objects.cpp, objects.h, plane.cpp, plane.h, project.cpp,
project.h, ribbon.cpp, ribbon.h, surface.cpp, surface.h,
views.cpp, views.h: the project_view now works reasonably well ;
also popup-menus added to project_view pages.
2003-07-24 13:12 thassine
* src/: gnome_project.cpp, gnome_project.h, gnome_views.cpp,
gnome_views.h, project.cpp, project.h, views.h: the popup-menu,
text buffer, and the project view seems to work quite reasonably
now ; in project view only atoms and bonds pages are ok, others
still have many problems.
2003-07-15 15:18 thassine
* src/: gnome_project.cpp, gnome_project.h, gnome_views.cpp,
gnome_views.h, project.cpp, project.h, views.cpp, views.h: the
message log now works (more or less) and project_view work
started.
2003-07-14 12:20 thassine
* src/: gnome_dialog.cpp, gnome_project.cpp, gnome_project.h,
gnome_views.cpp, gnome_views.h, glade/file_export_dialog.glade,
glade/file_import_dialog.glade, glade/geomopt_dialog.glade,
glade/moldyn_dialog.glade, glade/setup_druid.glade,
glade/trajview_dialog.glade: the .glade files are updated for
libglade-2 (using libglade-convert) glade-dialogs are displayed
correctly but handlers still not updated ; the gnome-dialogs
should work also now ; added (temporary) CURRENT submenu into
ppoup-menu for accesssing mouse tool and other settings.
2003-07-12 12:28 thassine
* GNOME_Ghemical.server: added the .server file
(bonobo-activation).
2003-07-11 16:01 thassine
* configure, configure.in, bin/ghemical-ui.xml, src/Makefile.in,
src/fileio.cpp, src/filetrans.cpp, src/filetrans.h,
src/ghemical-server.cpp, src/ghemical-server.h, src/ghemical.cpp,
src/ghemical.h, src/glade_dialog.cpp, src/gnome_dialog.cpp,
src/gnome_project.cpp, src/gnome_project.h, src/gnome_views.cpp,
src/gnome_views.h, src/main.cpp, src/main.h, src/notice.cpp,
src/notice.h, src/plane.h, src/project.cpp, src/project.h,
src/ribbon.cpp, src/ribbon.h, src/surface.h, src/views.cpp,
src/views.h, src/glade/Makefile.in, src/glade/geomopt_dialog.cpp,
src/glade/moldyn_dialog.cpp, src/glade/setup_druid.cpp,
src/simple_test/Makefile, src/simple_test/container-ui.xml,
src/simple_test/container.c: started porting to gnome2 and
converting into bonobo.
2003-06-13 13:18 thassine
* AUTHORS, acconfig.h, src/Doxyfile, src/camera.cpp,
src/gnome_project.cpp, src/project.cpp: more checks added for
atom_list sorting. also misc cleanups.
2003-06-12 16:12 thassine
* bin/examples/transition_state_search/E2-reaction/products.gpr,
bin/examples/transition_state_search/E2-reaction/reactants.gpr,
bin/examples/transition_state_search/E2-reaction/ts.gpr,
bin/examples/transition_state_search/SN2-reaction/products.gpr,
bin/examples/transition_state_search/SN2-reaction/reactants.gpr,
bin/examples/transition_state_search/SN2-reaction/ts.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_hydride_shift/products.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_hydride_shift/reactants.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_hydride_shift/ts.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_methide_shift/products.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_methide_shift/reactants.gpr,
bin/examples/transition_state_search/carbocation_rearrangement_methide_shift/ts.gpr,
bin/examples/transition_state_search/cycloaddition_Diels-Alder/products.gpr,
bin/examples/transition_state_search/cycloaddition_Diels-Alder/reactants.gpr,
bin/examples/transition_state_search/cycloaddition_Diels-Alder/ts.gpr,
bin/examples/transition_state_search/sigmatropic_rearrangement_Cope/products.gpr,
bin/examples/transition_state_search/sigmatropic_rearrangement_Cope/reactants.gpr,
bin/examples/transition_state_search/sigmatropic_rearrangement_Cope/ts.gpr,
bin/examples/transition_state_search/tautomeric_shift_keto_enol/products.gpr,
bin/examples/transition_state_search/tautomeric_shift_keto_enol/reactants.gpr,
bin/examples/transition_state_search/tautomeric_shift_keto_enol/ts.gpr,
src/gnome_views.cpp, src/gnome_views.h, src/project.cpp,
src/views.cpp, src/views.h: added imrovements to
transition_state_search + other search tools, and added examples
for TSS.
2003-06-11 14:06 thassine
* src/: gnome_project.cpp, gnome_project.h, gnome_views.cpp,
gnome_views.h, project.cpp, project.h, views.cpp, views.h,
glade/setup_druid.cpp: added transition_state_search and
stationary_state_search ; user-docs and examples will follow in a
few days.
2003-05-19 10:09 thassine
* src/project.cpp: some debugging-label options added.
2003-05-13 16:44 thassine
* src/gnome_project.cpp: removed some redundant
DefineSecondaryStructure() runs.
2003-05-12 12:13 thassine
* src/: project.cpp, ribbon.cpp, ribbon.h: minor changes in ribbon
object.
2003-04-29 13:22 thassine
* src/: gnome_project.cpp, project.cpp, project.h, ribbon.cpp: many
changes in lib, adaptaptations to those added.
2003-04-17 10:37 thassine
* src/gnome_project.cpp: added better defaults for glade dialogs.
2003-04-16 16:46 thassine
* src/: gnome_project.cpp, gnome_views.cpp, gnome_views.h,
project.cpp, glade/moldyn_dialog.cpp, glade/moldyn_dialog.glade,
glade/moldyn_dialog.h, glade/setup_druid.cpp,
glade/setup_druid.glade: many small changes (including trajectory
reading).
2003-04-10 17:02 thassine
* Makefile.in, configure, configure.in, src/appconfig.h.in,
src/appdefine.h, src/gnome_project.cpp, src/gnome_project.h,
src/project.cpp: changes in configure script (now tested to work
with --enable-mpqc).
2003-04-02 09:14 thassine
* src/ribbon.cpp: changes in ribbon due to changes in atom class.
2003-03-07 13:37 thassine
* src/fileio.cpp: a minor addition to fileio.cpp
2003-03-07 11:11 thassine
* src/fileio.cpp: the functions in fileio.cpp now handle data using
member functions, not direclty (so that they now are more
portable).
2003-03-05 14:20 thassine
* src/: gnome_project.cpp, main.cpp: added some changes related to
gcc-3.2
2003-02-14 16:51 thassine
* src/fileio.cpp: just cleanups, no real changes.
2003-02-14 10:02 thassine
* src/project.cpp: sf virtual bonds now rendered also using
wireframes.
2003-02-06 16:53 thassine
* src/: gnome_project.cpp, main.cpp, notice.cpp, project.cpp: many
changes; for example added tool for adding solvent (not ready
yet).
2003-02-03 11:54 thassine
* src/: gnome_project.cpp, gnome_project.h: added tools for
solvation (using H2O).
2003-01-31 14:06 thassine
* src/: filetrans.cpp, project.cpp, project.h: some bugfixes were
added; mostly because of changes in model::GetAtomCount() and
engine::GetAtomCount().
2003-01-30 10:31 thassine
* src/: Makefile.in, fileio.cpp, gnome_project.cpp, project.cpp,
project.h, glade/Makefile.in: changes in SF-stuff rendering and
file operations.
2003-01-27 15:45 thassine
* src/: fileio.cpp, project.cpp, project.h, ribbon.cpp,
glade/setup_druid.cpp: some additions to graphics code (how the
new flags work).
2003-01-23 15:02 thassine
* src/: camera.cpp, camera.h, gnome_project.cpp, gnome_views.cpp,
gnome_views.h, main.cpp, main.h, mtools.cpp, mtools.h,
project.cpp, project.h, views.cpp, views.h, pixmaps/clipping.xpm:
added a new clipping mtool, the selections by atm/res/chn/mol is
added, and a new tool delete selected atoms is added.
2003-01-22 13:25 thassine
* Makefile.in: make install also works now.
2003-01-22 13:11 thassine
* src/.cvsignore: minor cleanups added.
2003-01-22 13:06 thassine
* Makefile.in, configure, configure.in, src/Makefile.in,
src/appconfig.h.in, src/appdefine.h, src/camera.cpp,
src/camera.h, src/color.h, src/config.h.in, src/fileio.cpp,
src/filetrans.cpp, src/filetrans.h, src/glade_dialog.cpp,
src/glade_dialog.h, src/gnome_dialog.cpp, src/gnome_dialog.h,
src/gnome_project.cpp, src/gnome_project.h, src/gnome_views.cpp,
src/gnome_views.h, src/main.cpp, src/main.h, src/mtools.cpp,
src/mtools.h, src/notice.cpp, src/notice.h, src/objects.cpp,
src/objects.h, src/plane.cpp, src/plane.h, src/project.cpp,
src/project.h, src/ribbon.cpp, src/ribbon.h, src/spline.cpp,
src/spline.h, src/surface.cpp, src/surface.h, src/views.cpp,
src/views.h, src/glade/.cvsignore, src/glade/Makefile.in,
src/glade/README, src/glade/file_export_dialog.cpp,
src/glade/file_export_dialog.glade,
src/glade/file_export_dialog.h, src/glade/file_import_dialog.cpp,
src/glade/file_import_dialog.glade,
src/glade/file_import_dialog.h, src/glade/geomopt_dialog.cpp,
src/glade/geomopt_dialog.glade, src/glade/geomopt_dialog.h,
src/glade/moldyn_dialog.cpp, src/glade/moldyn_dialog.glade,
src/glade/moldyn_dialog.h, src/glade/setup_druid.cpp,
src/glade/setup_druid.glade, src/glade/setup_druid.h,
src/glade/trajview_dialog.cpp, src/glade/trajview_dialog.glade,
src/glade/trajview_dialog.h, src/pixmaps/.cvsignore,
src/pixmaps/angle.xpm, src/pixmaps/bond.xpm,
src/pixmaps/chain.xpm, src/pixmaps/dihedral.xpm,
src/pixmaps/distance.xpm, src/pixmaps/draw.xpm,
src/pixmaps/element.xpm, src/pixmaps/erase.xpm,
src/pixmaps/invert.xpm, src/pixmaps/molecule.xpm,
src/pixmaps/orb_xy.xpm, src/pixmaps/orb_z.xpm,
src/pixmaps/residue.xpm, src/pixmaps/rot_xy.xpm,
src/pixmaps/rot_z.xpm, src/pixmaps/select.xpm,
src/pixmaps/trans_xy.xpm, src/pixmaps/trans_z.xpm,
src/pixmaps/zoom.xpm: added the missing files; some changes have
happened in the filenames.
2003-01-20 16:08 thassine
* configure, configure.in: many changes all over the tree; does not
compile yet...
2003-01-20 11:13 thassine
* Makefile.in: moved the /src/target3/glade to /src/glade.
2003-01-20 10:49 thassine
* BUGLIST, Makefile.in, PROJECT, configure.in, src/Makefile.OLD:
some directories removed; this stuff is either moved into the new
libghemical library, or (target1/target2) is discarded.
2002-12-05 13:44 thassine
* configure, configure.in: changed the version number to 1.51
2002-12-05 13:43 thassine
* configure, configure.in: changed the version number to 1.01
2002-12-04 09:47 thassine
* CHANGES: updated the changelog
2002-12-04 09:45 thassine
* INSTALL, ghemical.spec, bin/user-docs/ribbon.html,
bin/user-docs/images/aa_builder_ci.png,
bin/user-docs/images/aa_builder_menu.png,
bin/user-docs/images/aa_builder_note.png,
bin/user-docs/images/aa_builder_w_h.png,
bin/user-docs/images/aa_builder_wo_h.png,
bin/user-docs/images/ci_plane.png,
bin/user-docs/images/ribbon.png: final fixes before release as
v1.50
2002-12-03 10:49 thassine
* CHANGES, INSTALL, ghemical.spec: the final fixes added...
2002-12-03 09:50 thassine
* Makefile.in: minor fixes to make install.
2002-12-03 09:44 thassine
* Makefile.in: minor fixes to make install.
2002-12-03 09:42 thassine
* bin/user-docs/: geometry_optimization.html, index.html,
introduction.html, measure.html, references.html,
sequence_builder.html, using_mm.html, using_qm.html,
using_sf.html, visualization.html,
images/geometry_opimization_console.png,
images/sequence_builder_console.png: added the improved docs from
Christopher also here.
2002-12-03 09:41 thassine
* bin/user-docs/references.html: minor fixes to docs...
2002-12-03 09:30 thassine
* bin/user-docs/: geometry_optimization.html, index.html,
measure.html, references.html, ribbon.html,
sequence_builder.html, using_mm.html, using_qm.html,
visualization.html, images/aa_builder_ci.png,
images/aa_builder_menu.png, images/aa_builder_note.png,
images/aa_builder_w_h.png, images/aa_builder_wo_h.png,
images/ci_plane.png, images/geometry_opimization_console.png,
images/ribbon.png, images/sequence_builder_console.png: added the
latest improvements to user's manual by Christopher.
2002-11-22 11:02 thassine
* .cvsignore: synchronized openbabel with the v1.0 tree, and added
a notice about incompleteness of the file format.
2002-11-21 00:26 hutchisn
* .cvsignore: Minor updates.
2002-11-20 17:54 thassine
* bin/examples/: 2-chlorobutane.gpr, 3-phenylpropanal.gpr,
PeriodicTable.gpr, acetylsalicylic_acid.gpr, alpha-pinene.gpr,
bromobenzene.gpr, camphor.gpr, cinnamaldehyde.gpr,
cis-2-pentene.gpr, cyclohexane.gpr, naphtalene.gpr: added also
the new example files.
2002-11-20 17:53 thassine
* bin/examples/: 1gar.mm2gp, 1hcl.mm2gp, 2-chlorobutane.mm1gp,
3-phenylpropanal.mm1gp, 4rhn.mm2gp, PeriodicTable.mm1gp,
acetylsalicylic_acid.mm1gp, alpha-pinene.mm1gp,
bromobenzene.mm1gp, camphor.mm1gp, cinnamaldehyde.mm1gp,
cis-2-pentene.mm1gp, cyclohexane.mm1gp, naphtalene.mm1gp: the
file format detection is now fixed; now can read the current
(.gpr) and old (.mm1gp) v1.0 files.
2002-11-20 17:49 thassine
* bin/examples/: 2-chlorobutane.gpr, 3-phenylpropanal.gpr,
PeriodicTable.gpr, acetylsalicylic_acid.gpr, alpha-pinene.gpr,
bromobenzene.gpr, camphor.gpr, cinnamaldehyde.gpr,
cis-2-pentene.gpr, cyclohexane.gpr, naphtalene.gpr: now both MM
and QM projects use the same file format (.gpr) that is the same
as the old .mm1gp file format; this is consistent with
arrangements in v1.50.
2002-11-20 12:38 thassine
* Makefile.in: make install now installs the docs correctly.
2002-11-14 15:00 thassine
* bin/user-docs/: MD.html, MD_viewer.html, aa_table.html,
add_hydrogens.html, basic_mm.html, conf_search_tools.html,
energy_vs_torsion.html, enlevdiag.jpg, filetypes.html,
formula.html, geometry_optimization.html, index.html,
labels.html, mdi_mode.html, measure.html, perspective.html,
references.html, sequence_builder.html, using_cs_tools.html,
using_cs_tools01.jpg, using_cs_tools02.jpg, using_cs_tools03.jpg,
using_cs_tools04.jpg, using_cs_tools05.jpg, using_mm.html,
using_qm.html, using_sf.html, visualization.html,
images/energy_vs_torsion1.png, images/energy_vs_torsion2.png,
images/energy_vs_torsion3.png, images/energy_vs_torsion4.png,
images/enlevdiag.png, images/esp-plane_mm.png,
images/esp-plane_qm.png, images/esp-plane_select.png,
images/esp-plane_select_obj.png: updated the documentation.
2002-11-14 14:50 thassine
* bin/user-docs/: MD.html, MD_viewer.html, aa_table.html,
add_hydrogens.html, basic_mm.html, conf_search_tools.html,
energy_vs_torsion.html, enlevdiag.jpg, filetypes.html,
formula.html, geometry_optimization.html, index.html,
labels.html, mdi_mode.html, measure.html, perspective.html,
projects.html, references.html, sequence_builder.html,
using_cs_tools.html, using_cs_tools01.jpg, using_cs_tools02.jpg,
using_cs_tools03.jpg, using_cs_tools04.jpg, using_cs_tools05.jpg,
using_mm.html, using_qm.html, using_sf.html, visualization.html,
images/energy_vs_torsion1.png, images/energy_vs_torsion2.png,
images/energy_vs_torsion3.png, images/energy_vs_torsion4.png,
images/enlevdiag.png, images/esp-plane_mm.png,
images/esp-plane_qm.png, images/esp-plane_select.png,
images/esp-plane_select_obj.png: updated the documentation.
2002-11-14 11:16 thassine
* bin/user-docs/: basic_mm.html, index.html, introduction.html,
maintools.jpg, images/mainmenu.png, images/maintools.png: the
chapter 1. introduction seems to be ok now.
2002-11-14 11:03 thassine
* bin/user-docs/: basic_mm.html, index.html, introduction.html,
maintools.jpg, references.html, images/mainmenu.png,
images/maintools.png: the chapter 1. introduction seems to be ok
now.
2002-11-14 09:59 thassine
* bin/user-docs/: index.html: oops! fixed the absolute links from
index.html
2002-11-13 10:39 thassine
* configure, configure.in: added some halogen MM parameters, and
changed the version number.
2002-11-13 10:32 thassine
* configure, configure.in: added some halogen MM parameters, and
changed the version number.
2002-11-11 11:22 thassine
* src/Doxyfile: changed doxygen settings, and added some fixes for
gcc-3.2
2002-11-11 11:16 thassine
* src/: Doxyfile, Makefile.OLD: the docs generator is now doxygen
also here.
2002-11-06 12:29 thassine
* bin/user-docs/: MD.html, MD_viewer.html, aa_table.html,
add_hydrogens.html, basic_mm.html, documentation.css,
filetypes.html, formula.html, geometry_optimization.html,
import_types.html, index.html, introduction.html, labels.html,
mdi_mode.html, measure.html, perspective.html, references.html,
sequence_builder.html, images/2atoms_bond.png,
images/2atoms_unbonded.png, images/add_hydrogens.png,
images/add_hydrogens_select.png, images/change_bond_dialog.png,
images/change_bond_select.png, images/cyclohexane1.png,
images/cyclohexane2.png, images/cyclohexane_optimized.png,
images/cyclohexane_unoptimized.png, images/draw_button.png,
images/draw_hydrogens.png, images/first_atom.png,
images/formula.png, images/formula_select.png,
images/geometry_op_dialog.png,
images/geometry_opimization_console.png,
images/geometry_optimization_select.png, images/labels_menu.png,
images/md_dialog.png, images/modal.png, images/new_mm.png,
images/notebook.png, images/optimized_ethane.png,
images/periodic_button.png, images/periodic_table.png,
images/remove_hydrogens.png, images/sequence_builder.png,
images/sequence_builder_console.png, images/toplevel.png,
images/traj_dialog.png, images/window.png, projects.html: added
the Christopher's new docs.
2002-11-05 10:48 thassine
* AUTHORS: added some new libs (reported that a modified RedHat7.3
needed these; should be added to configure system as well) : -lXt
-lSM -lICE
2002-10-31 12:27 thassine
* bin/user-docs/: index.html: just terminology changes: reduced now
changed to simplified in strings.
2002-09-08 13:05 thassine
* src/: Doxyfile, Makefile.OLD: changed the docs system into a
doxygen-based one. now using /// as a brief comment /** and this
as a detailed comment. */ int example; ///< this is for comments
at end of statements.
2002-06-20 16:52 thassine
* configure, configure.in: changed the version number to 0.91
2002-06-20 14:27 thassine
* INSTALL: added some final fixes and comments.
2002-06-20 10:54 thassine
* ghemical.spec: updated also the .spec file.
2002-06-20 10:36 thassine
* CHANGES: updated the changelog; this is soon released as v0.90 if
no problems are found.
2002-06-20 10:25 thassine
* INSTALL: updated the documentation.