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molby/Molby.git
2012-11-19 toshinagata1964An error in PME energy calculation is corrected. MDArea... commit | commitdiff | tree | snapshot
2012-11-19 toshinagata1964Error message in Molecule#atoms[] was not working.... commit | commitdiff | tree | snapshot
2012-11-19 toshinagata1964MDArena#use_ewald, ewald_beta, ewald_grid, ewald_freq... commit | commitdiff | tree | snapshot
2012-11-14 toshinagata1964(Retry committing) Particle mesh Ewald (still in progress) commit | commitdiff | tree | snapshot
2012-11-14 toshinagata1964(Re-retry committing) expand_by_symmetry was not workin... commit | commitdiff | tree | snapshot
2012-11-14 toshinagata1964Particle mesh Ewald (still in progress) commit | commitdiff | tree | snapshot
2012-11-14 toshinagata1964(Retry committing) expand_by_symmetry was not working... commit | commitdiff | tree | snapshot
2012-11-14 toshinagata1964expand_by_symmetry was not working correctly when no... commit | commitdiff | tree | snapshot
2012-11-12 toshinagata1964Change in Antechamber/Resp dialog: molecular charge... commit | commitdiff | tree | snapshot
2012-11-12 toshinagata1964In calling a subprocess, a wait of 10 msec is inserted... commit | commitdiff | tree | snapshot
2012-11-11 toshinagata1964Particle Mesh Ewald is being implemented (still not... commit | commitdiff | tree | snapshot
2012-11-02 toshinagata1964Suppress output of pi-anchors when generating GAMESS... commit | commitdiff | tree | snapshot
2012-11-02 toshinagata1964Utility methods Enumerable#sum and Enumerable#average... commit | commitdiff | tree | snapshot
2012-11-01 toshinagata1964When new bonds are created, angles of type X-##-##... commit | commitdiff | tree | snapshot
2012-11-01 toshinagata1964Parameter lookup was not working correctly when neither... commit | commitdiff | tree | snapshot
2012-11-01 toshinagata1964'==' operator is defined for Parameter, ParameterRef... commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964Create Pi Anchor menu command is implemented. commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964Parameter#lookup (and related methods) can now look... commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964History functionality is available in the Ruby console... commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964Parameter methods angle, angles, bond, bonds, etc.... commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964Flashing of the table while pressing the shift key... commit | commitdiff | tree | snapshot
2012-10-31 toshinagata1964Symmetry expanded atoms now can be selected by mouse... commit | commitdiff | tree | snapshot
2012-10-30 toshinagata1964Expanding by symmetry (and loading cif file) was not... commit | commitdiff | tree | snapshot
2012-10-30 toshinagata1964Attribute table was not updated correctly after revert... commit | commitdiff | tree | snapshot
2012-10-30 toshinagata1964Revert command is implemented. commit | commitdiff | tree | snapshot
2012-10-30 toshinagata1964Atom renumbering was not working for pi anchor table... commit | commitdiff | tree | snapshot
2012-10-30 toshinagata1964Two subsequent dragging of different atoms were causing... commit | commitdiff | tree | snapshot
2012-10-29 toshinagata1964Remove previous pi-anchor codes. commit | commitdiff | tree | snapshot
2012-10-29 toshinagata1964Pi anchor implementation is done. commit | commitdiff | tree | snapshot
2012-10-29 toshinagata1964New implementation of pi anchor atoms is close to compl... commit | commitdiff | tree | snapshot
2012-10-28 toshinagata1964New create_pi_anchor method is implemented (but not... commit | commitdiff | tree | snapshot
2012-10-28 toshinagata1964The load/save codes are rewritten, so that the error... commit | commitdiff | tree | snapshot
2012-10-26 toshinagata1964Another implementation of pi-anchor is being tried... commit | commitdiff | tree | snapshot
2012-10-25 toshinagata1964Pi atom positions are now cached within the piatom... commit | commitdiff | tree | snapshot
2012-10-25 toshinagata1964Merging/unmerging molecules are extensively revised... commit | commitdiff | tree | snapshot
2012-10-24 toshinagata1964Connection check is rewritten to include the pi anchor... commit | commitdiff | tree | snapshot
2012-10-24 toshinagata1964Pi anchor force calculation is being implemented (not... commit | commitdiff | tree | snapshot
2012-10-23 toshinagata1964The third argument to Molecule#get_coord_from_frame... commit | commitdiff | tree | snapshot
2012-10-23 toshinagata1964Handling of buildInfo.txt and revisionInfo.txt are... commit | commitdiff | tree | snapshot
2012-10-23 toshinagata1964Handling of version numbers in update_version.rb was... commit | commitdiff | tree | snapshot
2012-10-23 toshinagata1964Molecule#get_coord_from_frame now always tries to copy... commit | commitdiff | tree | snapshot
2012-10-22 toshinagata1964Kernel#exit is now untouched in the command line versio... commit | commitdiff | tree | snapshot
2012-10-19 toshinagata1964Molecule#cell_flexibility, set_cell_flexibility are... commit | commitdiff | tree | snapshot
2012-10-13 toshinagata1964version 0.6.4 commit | commitdiff | tree | snapshot
2012-10-13 toshinagata1964Document is updated, and an appendix describing the... commit | commitdiff | tree | snapshot
2012-10-12 toshinagata1964Experimental 'filter' mode is removed. commit | commitdiff | tree | snapshot
2012-10-12 toshinagata1964Ruby: Dialog#filter_kit is implemented. This looks... commit | commitdiff | tree | snapshot
2012-10-11 toshinagata1964Filter mode (development continued) commit | commitdiff | tree | snapshot
2012-10-11 toshinagata1964'Filter' mode is implemented (experimentally) commit | commitdiff | tree | snapshot
2012-10-10 toshinagata1964Crash when loading a new molecule failed. Fixed. commit | commitdiff | tree | snapshot
2012-10-03 toshinagata1964ORTEP export did not generate the same orientation... commit | commitdiff | tree | snapshot
2012-09-02 toshinagata1964MM of pi-metal bonds are being implemented (only the... commit | commitdiff | tree | snapshot
2012-09-01 toshinagata1964Ruby: Molecule#bond_par, angle_par, dihedral_par, impro... commit | commitdiff | tree | snapshot
2012-09-01 toshinagata1964Opening bond/angle/dihedral/improper table now triggers... commit | commitdiff | tree | snapshot
2012-09-01 toshinagata1964Handling of view-related attributes of Molecule is... commit | commitdiff | tree | snapshot
2012-09-01 toshinagata1964Ruby documents for pi-anchors are written. commit | commitdiff | tree | snapshot
2012-08-30 toshinagata1964Pi-metal bonds are being implemented (molecular mechani... commit | commitdiff | tree | snapshot
2012-08-22 toshinagata1964Experimental feature: dummy atoms to represent pi-metal... commit | commitdiff | tree | snapshot
2012-08-20 toshinagata1964Some fields in md_arena were not properly copied when... commit | commitdiff | tree | snapshot
2012-08-20 toshinagata1964'Show Graphite' command was using wrong C-C bond length... commit | commitdiff | tree | snapshot
2012-08-12 toshinagata1964Some unused fields of Molecule were removed. commit | commitdiff | tree | snapshot
2012-08-12 toshinagata1964LAMatrix singular value decomposition was implemented. commit | commitdiff | tree | snapshot
2012-08-12 toshinagata1964Ruby: create_graphic was not working correctly when... commit | commitdiff | tree | snapshot
2012-08-04 toshinagata1964Loading multiple-frame mbsf sometimes fails to load... commit | commitdiff | tree | snapshot
2012-08-03 toshinagata1964Some cleanup of the internal structure; unused fields... commit | commitdiff | tree | snapshot
2012-08-02 toshinagata1964Property table can now list the unit cell parameters. commit | commitdiff | tree | snapshot
2012-08-02 toshinagata1964Documents for Dialog#show, Dialog#hide are written... commit | commitdiff | tree | snapshot
2012-07-26 toshinagata1964Cell minimization was not working correctly when no... commit | commitdiff | tree | snapshot
2012-07-25 toshinagata1964MDArena#prepare was not working correctly when unit... commit | commitdiff | tree | snapshot
2012-07-25 toshinagata1964Handling of selection from Ruby script was partially... commit | commitdiff | tree | snapshot
2012-07-24 toshinagata1964Best fit plane dialog was behaving strangely Fixed. commit | commitdiff | tree | snapshot
2012-07-24 toshinagata1964Handling of Molecule object was not consistent. Hopeful... commit | commitdiff | tree | snapshot
2012-07-24 toshinagata1964Export ORTEP (improved) and best-fit plane calculations... commit | commitdiff | tree | snapshot
2012-07-24 toshinagata1964The revision number is displayed in the about dialog... commit | commitdiff | tree | snapshot
2012-07-24 toshinagata1964Copy/paste of molecules was broken when it had atoms... commit | commitdiff | tree | snapshot
2012-07-20 toshinagata1964Documents for some missing Ruby methods are written. commit | commitdiff | tree | snapshot
2012-07-06 toshinagata1964Cell minimization is improved (hopefully...) commit | commitdiff | tree | snapshot
2012-07-05 toshinagata1964Remove printf() for debugging cell minimization commit | commitdiff | tree | snapshot
2012-07-05 toshinagata1964Implemented minimization of cell parameters. Looks... commit | commitdiff | tree | snapshot
2012-07-05 toshinagata1964Experimental: trying to implement minimizaion of cell... commit | commitdiff | tree | snapshot
2012-07-05 toshinagata1964Handling of flexible cells were still inconsistent. commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964Molecule#cell_flexibility and set_cell_flexibility... commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964Figures for the Ruby tutorial are added to the repository. commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964Handling of periodic box during MD is being reworked. commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964Ruby: Molecule#box= was not working as expected. Fixed. commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964Memory leak bugs are examined and removed. commit | commitdiff | tree | snapshot
2012-07-04 toshinagata1964amend_by_symmetry in MD was still broken. Hopefully... commit | commitdiff | tree | snapshot
2012-07-03 toshinagata1964Tutorial for the Ruby interpreter was (finally) written. commit | commitdiff | tree | snapshot
2012-07-03 toshinagata1964amend_by_symmetry during MD run was causing crash.... commit | commitdiff | tree | snapshot
2012-07-02 toshinagata1964Graphite potential calculation is further modified... commit | commitdiff | tree | snapshot
2012-06-30 toshinagata1964When no molecule is open, Ruby scripts are evaluated... commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964Improving graphite potential calculation (hopefully... commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964Graphite potential calculation is improved. commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964The graphite potential calculation is being reworked. commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964The current working directory is set to the document... commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964The anisotropic parameters for the symmetry expanded... commit | commitdiff | tree | snapshot
2012-06-29 toshinagata1964Pressure control and surface potential are removed... commit | commitdiff | tree | snapshot
2012-06-28 toshinagata1964The load commands can now include error messages in... commit | commitdiff | tree | snapshot
2012-06-28 toshinagata1964MD minimize was not working properly (especially for... commit | commitdiff | tree | snapshot
2012-06-28 toshinagata1964Symmetry expansion in CIF import is improved. (May... commit | commitdiff | tree | snapshot
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