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Start implementing 'additional exponent' for JANPA output
[molby/Molby.git] / MolLib / Molecule.h
2022-10-16 Toshi NagataStart implementing 'additional exponent' for JANPA... blob | commitdiff
2022-10-10 Toshi Nagatacall_subprocess now accepts an array of arguments,... blob | commitdiff | diff to current
2021-12-25 Toshi NagataORTEP silently fails with non positive-definite B.... blob | commitdiff | diff to current
2014-10-06 toshinagata1964The settings in the MO surface dialog is now kept after... blob | commitdiff | diff to current
2014-06-26 toshinagata1964The MO information is now stored in the mbsf file. blob | commitdiff | diff to current
2014-06-19 toshinagata1964Show MO Surface dialog is implemented. blob | commitdiff | diff to current
2014-06-14 toshinagata1964On importing Gamess output, the energy values are read... blob | commitdiff | diff to current
2014-06-13 toshinagata1964Extra properties (assignable for each frame) are introd... blob | commitdiff | diff to current
2014-05-27 toshinagata1964create_surface is somewhat improved (looks like working) blob | commitdiff | diff to current
2014-05-22 toshinagata1964Handling of Gaussian fchk files was causing problems... blob | commitdiff | diff to current
2014-05-21 toshinagata1964Creating MO surface is improved (not much tested yet) blob | commitdiff | diff to current
2014-05-20 toshinagata1964Start implementing MO surface display: Molecule.create_... blob | commitdiff | diff to current
2014-04-26 toshinagata1964Ruby: get_mo_coefficients and get_mo_energy are impleme... blob | commitdiff | diff to current
2014-03-21 toshinagata1964Obsolete codes are removed blob | commitdiff | diff to current
2014-01-30 toshinagata1964Ruby: Molecule#find_close_atoms is modified so that... blob | commitdiff | diff to current
2013-11-15 toshinagata1964Minimizing structure including pi-anchor atoms was... blob | commitdiff | diff to current
2013-08-10 toshinagata1964Implement load/save/set/get of bond order information. blob | commitdiff | diff to current
2013-08-01 toshinagata1964Resize of the Ruby Dialog is improved (still experiment... blob | commitdiff | diff to current
2013-06-29 toshinagata1964A progress indicator (and stop button) for subprocesses... blob | commitdiff | diff to current
2013-01-21 toshinagata1964GAMESS log containing F and G type orbitals can now... blob | commitdiff | diff to current
2012-11-11 toshinagata1964Particle Mesh Ewald is being implemented (still not... blob | commitdiff | diff to current
2012-10-30 toshinagata1964Expanding by symmetry (and loading cif file) was not... blob | commitdiff | diff to current
2012-10-29 toshinagata1964Remove previous pi-anchor codes. blob | commitdiff | diff to current
2012-10-29 toshinagata1964Pi anchor implementation is done. blob | commitdiff | diff to current
2012-10-29 toshinagata1964New implementation of pi anchor atoms is close to compl... blob | commitdiff | diff to current
2012-10-28 toshinagata1964The load/save codes are rewritten, so that the error... blob | commitdiff | diff to current
2012-10-26 toshinagata1964Another implementation of pi-anchor is being tried... blob | commitdiff | diff to current
2012-10-25 toshinagata1964Pi atom positions are now cached within the piatom... blob | commitdiff | diff to current
2012-10-25 toshinagata1964Merging/unmerging molecules are extensively revised... blob | commitdiff | diff to current
2012-10-24 toshinagata1964Connection check is rewritten to include the pi anchor... blob | commitdiff | diff to current
2012-10-23 toshinagata1964Molecule#get_coord_from_frame now always tries to copy... blob | commitdiff | diff to current
2012-10-19 toshinagata1964Molecule#cell_flexibility, set_cell_flexibility are... blob | commitdiff | diff to current
2012-10-11 toshinagata1964Filter mode (development continued) blob | commitdiff | diff to current
2012-08-22 toshinagata1964Experimental feature: dummy atoms to represent pi-metal... blob | commitdiff | diff to current
2012-08-12 toshinagata1964Some unused fields of Molecule were removed. blob | commitdiff | diff to current
2012-08-03 toshinagata1964Some cleanup of the internal structure; unused fields... blob | commitdiff | diff to current
2012-08-02 toshinagata1964Property table can now list the unit cell parameters. blob | commitdiff | diff to current
2012-07-26 toshinagata1964Cell minimization was not working correctly when no... blob | commitdiff | diff to current
2012-07-24 toshinagata1964Handling of Molecule object was not consistent. Hopeful... blob | commitdiff | diff to current
2012-07-24 toshinagata1964The revision number is displayed in the about dialog... blob | commitdiff | diff to current
2012-07-24 toshinagata1964Copy/paste of molecules was broken when it had atoms... blob | commitdiff | diff to current
2012-07-06 toshinagata1964Cell minimization is improved (hopefully...) blob | commitdiff | diff to current
2012-07-04 toshinagata1964Molecule#cell_flexibility and set_cell_flexibility... blob | commitdiff | diff to current
2012-07-04 toshinagata1964Memory leak bugs are examined and removed. blob | commitdiff | diff to current
2012-06-29 toshinagata1964The anisotropic parameters for the symmetry expanded... blob | commitdiff | diff to current
2012-06-27 toshinagata1964Molecule#expand_by_symmetry now returns an array of... blob | commitdiff | diff to current
2012-06-27 toshinagata1964Molecule#symop_for_transform and transform_for_symop... blob | commitdiff | diff to current
2012-06-25 toshinagata1964The restriction on the number of bonds (12) is removed... blob | commitdiff | diff to current
2012-06-21 toshinagata1964Handling of frame-specific cell parameters was very... blob | commitdiff | diff to current
2012-06-07 toshinagata1964Molecule#transform, rotate, invert, etc. are now aware... blob | commitdiff | diff to current
2012-06-06 toshinagata1964MoleculeGetTransformForSymop() and MoleculeGetSymopForT... blob | commitdiff | diff to current
2012-06-04 toshinagata1964The order of the anisotropic thermal parameters is... blob | commitdiff | diff to current
2012-01-31 toshinagata1964Ruby: Molecule#make_front, set_name, get_view_rotation... blob | commitdiff | diff to current
2011-12-07 toshinagata1964The structure Mat33 and Transform are now column-first... blob | commitdiff | diff to current
2011-11-30 toshinagata1964Rms of crystallographic parameters (from the CIF file... blob | commitdiff | diff to current
2011-11-26 toshinagata1964Some typical cyclic structures as well as solvent boxes... blob | commitdiff | diff to current
2011-11-25 toshinagata1964Ruby: Molecule object is now unique to each open molecu... blob | commitdiff | diff to current
2011-10-31 toshinagata1964Ruby: Molecule#find_close_atoms is implemented. blob | commitdiff | diff to current
2011-10-11 toshinagata1964Inserting/removing frames now work more consistently... blob | commitdiff | diff to current
2011-10-05 toshinagata1964Atoms to be excluded from MM/MD calculations are now... blob | commitdiff | diff to current
2011-08-03 toshinagata1964Loading GAMESS dat file now can be interrupted by ESC. blob | commitdiff | diff to current
2011-08-01 toshinagata1964MO import from GAMESS output is being implemented ... blob | commitdiff | diff to current
2011-07-26 toshinagata1964Create New Parameter menu command is implemented. Molec... blob | commitdiff | diff to current
2010-05-08 toshinagata1964Handling of MD dialog is improved. MM/MD calculation... blob | commitdiff | diff to current
2010-04-23 toshinagata1964Improved handling of copy/cut/paste in the parameter... blob | commitdiff | diff to current
2010-04-22 toshinagata1964The MM/MD engine was not aware of modification of coord... blob | commitdiff | diff to current
2010-03-31 toshinagata1964Frames can now have variable unit cell parameters. blob | commitdiff | diff to current
2010-02-23 toshinagata1964The Ruby command reorder_atoms is renamed to renumber_a... blob | commitdiff | diff to current
2010-01-21 toshinagata1964initial import blob | commitdiff | diff to current
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