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.
