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ABOUT THE PROJECT:
------------------
Please see the homepage...
http://www.uku.fi/~thassine/ghemical
...and the User's Manual for more information.
###########################################################################
2001-10-03 : the old manually maintained changelog was changed to a log
produced by cvs2cl.pl utility using cvs logging data. the new log is more
automated and more precisely describes the changes. the old log is here:
ghemical-0.0.99 2000-04-11 : The initial public release.
ghemical-0.0.995 2000-04-18 : Improved documentation and readability.
Minor fixes. Now builds (more?) correctly also in
SGI-machines.
ghemical-0.0.997 2000-05-10 : Changed inheritance of the GUI-classes.
Added an initial framework for QM models (not working).
Changed the crd-data storage into an STL-based system.
-> seems not to build on good old egcs-1.1.2 anymore...
Added command-line handling for TARGET2.
Made struct-based parameter passing for planes/surfaces.
Added an Tripos 5.2-like FF for organic molecules.
Some important variables are renamed:
bs_mdl::crd_vector -> bs_mdl::cs_vector
mm1_mdl::crd -> mm1_mdl::crd_vector
mm2_mdl::crd[3] -> mm2_mdl::crd_vector[3]
v3d<>::comp -> v3d<>::data
ghemical-0.2.0 2000-05-26 : Added capability to provide a graphical
front-end to the MPQC program. Considered to be a BIG
improvement, as seen in the version numbering...
Bugfixes in the plane/surface classes (bad pointers).
ghemical-0.2.1 2000-08-01 : Reorganized the source tree and modified
TARGET3 to a GNOME application. Divided the "Draw"-
mouse tool into separate "Draw"- and "Erase"-tools.
Divided window class to different view/plot2d/plot3d
window classes -> changes in window/viewing classes.
Changed inheritance of the model/GUI-classes...
"conjugate_gradient"-class slightly modified.
Renamed typedef f32 -> typedef f64 (which is double).
Started explicit use of std::? namespaces (if needed).
Some important variables are renamed:
mm1_mdl::chn_info -> mm1_mdl::ref_rci_v
Some files are renamed:
model.* -> mdlbase.*
engine.* -> engbase.*
ghemical-0.2.2 2000-09-09 : Some new dialog boxes added to TARGET3.
Splitted the GUI classes into target-specific ones
-> much less "#ifdef TARGET"-stuff in the GUI code.
Added custom pixmaps for the tool buttons. Compati-
bility to mpqc-1.2.4 checked. Made makefiles CVS-
compatible. Various improvements in TARGET3.
ghemical-0.40 2001-02-07 : Added some elements. Various improvements
in TARGET3: added file dialogs, made dialog boxes modal,
now correctly refuses to close the last viewing window.
Fixed selection (now selects from front).
LARGE REARRANGEMENT IN THE SOURCE TREE!!!
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Improved mm1_chn_info. Some cleanups in ValueFunctions.
Fixed the multiple window management bug (finally)!!!
More standards-compliant initialization for GnomeUIInfo
records in the GNOME-version.
AUTOCONF-BASED CONFIGURE-SCRIPTS ADDED FOR TARGET3!
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Added primary/secondary paths for parameter files.
Fixed a bug in GNOME about dialog... Improved graphics:
transparency effects work, added VOLUME RENDERING!!!!!
Changed the mm1_mdl file format.
CONVERSION OF TARGET3 TO A STANDARD GNOME MDI APP.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
some filenames are changed:
common/mdlbase.* -> common/model.*
common/engbase.* -> common/engine.*
graphics/viewing.* -> graphics/camera.*
graphics/window.* -> graphics/views.*
graphics/guibase.* -> graphics/docview.*
graphics/qm1gui.* -> graphics/qm1docv.*
graphics/qm2gui.* -> graphics/qm2docv.*
graphics/mm1gui.* -> graphics/mm1docv.*
target2/t2window.* -> target2/t2views.*
target2/t2qm1gui.* -> target2/t2qm1docv.*
target2/t2qm2gui.* -> target2/t2qm2docv.*
target2/t2mm1gui.* -> target2/t2mm1docv.*
target3/t3window.* -> target3/t3views.*
target3/t3qm1gui.* -> target3/t3qm1docv.*
target3/t3qm2gui.* -> target3/t3qm2docv.*
target3/t3mm1gui.* -> target3/t3mm1docv.*
also some classes are renamed:
bs_mdl_simple -> model_simple
bs_mdl_extended -> model_extended
bs_eng -> engine
bs_gui -> docview
qm1_gui -> qm1_docv
t2_qm1_gui -> t2_qm1_docv
t3_qm1_gui -> t3_qm1_docv
qm2_gui -> qm2_docv
t2_qm2_gui -> t2_qm2_docv
t3_qm2_gui -> t3_qm2_docv
mm1_gui -> mm1_docv
t2_mm1_gui -> t2_mm1_docv
t3_mm1_gui -> t3_mm1_docv
+ many changes in "window"-classes...
and also many variables are renamed:
mostly ?::gui -> ?::docv
changes in some macros:
ENABLE_GUI -> ENABLE_GRAPHICS // for gt2, gt3
(a new macro) ENABLE_TREELIST_VIEW // for gt3
TARGET3 converted to standard GNOME MDI application.
Moved some public data protected/private...
broken toolbar toggle buttons fixed, added statusbar,
added framework for tree/list view. added target-depen-
dent "middle" classes for docviews and views; should
clear some of that #define mess...
started creating some dialogs using GLADE (which seems
to be a *really* fantastic tool!!!!).
the MM trajectory file format changed slightly ->
old trajectories won't work anymore...
TONS OF FILE IMPORT/EXPORT PROPERTIES FROM OELIB!
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
the class names qm1_* and qm2_* are swapped to make
the naming scheme more(???) reasonable. also the file-
names changed, as well as file name extensions...
ghemical-0.41 2001-03-12 : added the UI part of the reduced protein
model stuff... various improvements (configuration
script + other fixes, user's manual added).
tested to work with MPQC version 1.2.5.
ghemical-0.42 2001-03-30 : the "BT_" macros were found to conflict
with some OELib macros -> renamed to "BONDTYPE_". a bug
that crashed some file operations is fixed. graphics
improvements are added.
ghemical-0.80 2001-09-06 : "miniMOPAC" is added. QM geometry
optimization is added (works only for MOPAC engine
at the moment). started merging the mm2_mdl code.
combined the many "factory" classes to a single set
of "class_factory" classes.
the gnome-mdi logic is changed; now there is only one
mdi-view per mdi-child, and this view is a gtk_notebook
container for "our own views" that are GtkWidgets. the
gnome-mdi framework is now more simple than the old one.
also ESP-plotting functions are now added into
qm1_eng_mpqc (thanks Curt!!!).
algorithms related to mm2_mdl are added. also plotting
for mm2_mdl is added.
ESP-plotting is also added to the mopac7-engine. also
MO-plotting is added, and some cleanups done. electron
density + MO density plots also added.
an initial "energy level diagram" plotting feature
added for QM models.
stereo viewing modes are added. configurability options
are constantly added during the development.
a simple tool for random conformational search added.
ghemical-0.8? 2001-??-?? : bugfixes and minor enhancements added.
some MOPAC code cleanups; unnecessary file operations
are removed and output is directed to STDOUT. also now
MOPAC SCF convergence problems won't close the whole
program (much more stable MOPAC geom-optimization).
Removed old OELib code in favor of the new
OpenBabel which is actively maintained.
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