2012-10-30 |
toshinagata1964 | Revert command is implemented. |
commit | commitdiff | tree | snapshot |
2012-10-30 |
toshinagata1964 | Atom renumbering was not working for pi anchor table... |
commit | commitdiff | tree | snapshot |
2012-10-30 |
toshinagata1964 | Two subsequent dragging of different atoms were causing... |
commit | commitdiff | tree | snapshot |
2012-10-29 |
toshinagata1964 | Remove previous pi-anchor codes. |
commit | commitdiff | tree | snapshot |
2012-10-29 |
toshinagata1964 | Pi anchor implementation is done. |
commit | commitdiff | tree | snapshot |
2012-10-29 |
toshinagata1964 | New implementation of pi anchor atoms is close to compl... |
commit | commitdiff | tree | snapshot |
2012-10-28 |
toshinagata1964 | New create_pi_anchor method is implemented (but not... |
commit | commitdiff | tree | snapshot |
2012-10-28 |
toshinagata1964 | The load/save codes are rewritten, so that the error... |
commit | commitdiff | tree | snapshot |
2012-10-26 |
toshinagata1964 | Another implementation of pi-anchor is being tried... |
commit | commitdiff | tree | snapshot |
2012-10-25 |
toshinagata1964 | Pi atom positions are now cached within the piatom... |
commit | commitdiff | tree | snapshot |
2012-10-25 |
toshinagata1964 | Merging/unmerging molecules are extensively revised... |
commit | commitdiff | tree | snapshot |
2012-10-24 |
toshinagata1964 | Connection check is rewritten to include the pi anchor... |
commit | commitdiff | tree | snapshot |
2012-10-24 |
toshinagata1964 | Pi anchor force calculation is being implemented (not... |
commit | commitdiff | tree | snapshot |
2012-10-23 |
toshinagata1964 | The third argument to Molecule#get_coord_from_frame... |
commit | commitdiff | tree | snapshot |
2012-10-23 |
toshinagata1964 | Handling of buildInfo.txt and revisionInfo.txt are... |
commit | commitdiff | tree | snapshot |
2012-10-23 |
toshinagata1964 | Handling of version numbers in update_version.rb was... |
commit | commitdiff | tree | snapshot |
2012-10-23 |
toshinagata1964 | Molecule#get_coord_from_frame now always tries to copy... |
commit | commitdiff | tree | snapshot |
2012-10-22 |
toshinagata1964 | Kernel#exit is now untouched in the command line versio... |
commit | commitdiff | tree | snapshot |
2012-10-19 |
toshinagata1964 | Molecule#cell_flexibility, set_cell_flexibility are... |
commit | commitdiff | tree | snapshot |
2012-10-13 |
toshinagata1964 | version 0.6.4 |
commit | commitdiff | tree | snapshot |
2012-10-13 |
toshinagata1964 | Document is updated, and an appendix describing the... |
commit | commitdiff | tree | snapshot |
2012-10-12 |
toshinagata1964 | Experimental 'filter' mode is removed. |
commit | commitdiff | tree | snapshot |
2012-10-12 |
toshinagata1964 | Ruby: Dialog#filter_kit is implemented. This looks... |
commit | commitdiff | tree | snapshot |
2012-10-11 |
toshinagata1964 | Filter mode (development continued) |
commit | commitdiff | tree | snapshot |
2012-10-11 |
toshinagata1964 | 'Filter' mode is implemented (experimentally) |
commit | commitdiff | tree | snapshot |
2012-10-10 |
toshinagata1964 | Crash when loading a new molecule failed. Fixed. |
commit | commitdiff | tree | snapshot |
2012-10-03 |
toshinagata1964 | ORTEP export did not generate the same orientation... |
commit | commitdiff | tree | snapshot |
2012-09-02 |
toshinagata1964 | MM of pi-metal bonds are being implemented (only the... |
commit | commitdiff | tree | snapshot |
2012-09-01 |
toshinagata1964 | Ruby: Molecule#bond_par, angle_par, dihedral_par, impro... |
commit | commitdiff | tree | snapshot |
2012-09-01 |
toshinagata1964 | Opening bond/angle/dihedral/improper table now triggers... |
commit | commitdiff | tree | snapshot |
2012-09-01 |
toshinagata1964 | Handling of view-related attributes of Molecule is... |
commit | commitdiff | tree | snapshot |
2012-09-01 |
toshinagata1964 | Ruby documents for pi-anchors are written. |
commit | commitdiff | tree | snapshot |
2012-08-30 |
toshinagata1964 | Pi-metal bonds are being implemented (molecular mechani... |
commit | commitdiff | tree | snapshot |
2012-08-22 |
toshinagata1964 | Experimental feature: dummy atoms to represent pi-metal... |
commit | commitdiff | tree | snapshot |
2012-08-20 |
toshinagata1964 | Some 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 |
toshinagata1964 | Some unused fields of Molecule were removed. |
commit | commitdiff | tree | snapshot |
2012-08-12 |
toshinagata1964 | LAMatrix singular value decomposition was implemented. |
commit | commitdiff | tree | snapshot |
2012-08-12 |
toshinagata1964 | Ruby: create_graphic was not working correctly when... |
commit | commitdiff | tree | snapshot |
2012-08-04 |
toshinagata1964 | Loading multiple-frame mbsf sometimes fails to load... |
commit | commitdiff | tree | snapshot |
2012-08-03 |
toshinagata1964 | Some cleanup of the internal structure; unused fields... |
commit | commitdiff | tree | snapshot |
2012-08-02 |
toshinagata1964 | Property table can now list the unit cell parameters. |
commit | commitdiff | tree | snapshot |
2012-08-02 |
toshinagata1964 | Documents for Dialog#show, Dialog#hide are written... |
commit | commitdiff | tree | snapshot |
2012-07-26 |
toshinagata1964 | Cell minimization was not working correctly when no... |
commit | commitdiff | tree | snapshot |
2012-07-25 |
toshinagata1964 | MDArena#prepare was not working correctly when unit... |
commit | commitdiff | tree | snapshot |
2012-07-25 |
toshinagata1964 | Handling of selection from Ruby script was partially... |
commit | commitdiff | tree | snapshot |
2012-07-24 |
toshinagata1964 | Best fit plane dialog was behaving strangely Fixed. |
commit | commitdiff | tree | snapshot |
2012-07-24 |
toshinagata1964 | Handling of Molecule object was not consistent. Hopeful... |
commit | commitdiff | tree | snapshot |
2012-07-24 |
toshinagata1964 | Export ORTEP (improved) and best-fit plane calculations... |
commit | commitdiff | tree | snapshot |
2012-07-24 |
toshinagata1964 | The revision number is displayed in the about dialog... |
commit | commitdiff | tree | snapshot |
2012-07-24 |
toshinagata1964 | Copy/paste of molecules was broken when it had atoms... |
commit | commitdiff | tree | snapshot |
2012-07-20 |
toshinagata1964 | Documents for some missing Ruby methods are written. |
commit | commitdiff | tree | snapshot |
2012-07-06 |
toshinagata1964 | Cell minimization is improved (hopefully...) |
commit | commitdiff | tree | snapshot |
2012-07-05 |
toshinagata1964 | Remove printf() for debugging cell minimization |
commit | commitdiff | tree | snapshot |
2012-07-05 |
toshinagata1964 | Implemented minimization of cell parameters. Looks... |
commit | commitdiff | tree | snapshot |
2012-07-05 |
toshinagata1964 | Experimental: trying to implement minimizaion of cell... |
commit | commitdiff | tree | snapshot |
2012-07-05 |
toshinagata1964 | Handling of flexible cells were still inconsistent. |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | Molecule#cell_flexibility and set_cell_flexibility... |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | Figures for the Ruby tutorial are added to the repository. |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | Handling of periodic box during MD is being reworked. |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | Ruby: Molecule#box= was not working as expected. Fixed. |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | Memory leak bugs are examined and removed. |
commit | commitdiff | tree | snapshot |
2012-07-04 |
toshinagata1964 | amend_by_symmetry in MD was still broken. Hopefully... |
commit | commitdiff | tree | snapshot |
2012-07-03 |
toshinagata1964 | Tutorial for the Ruby interpreter was (finally) written. |
commit | commitdiff | tree | snapshot |
2012-07-03 |
toshinagata1964 | amend_by_symmetry during MD run was causing crash.... |
commit | commitdiff | tree | snapshot |
2012-07-02 |
toshinagata1964 | Graphite potential calculation is further modified... |
commit | commitdiff | tree | snapshot |
2012-06-30 |
toshinagata1964 | When no molecule is open, Ruby scripts are evaluated... |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | Improving graphite potential calculation (hopefully... |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | Graphite potential calculation is improved. |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | The graphite potential calculation is being reworked. |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | The current working directory is set to the document... |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | The anisotropic parameters for the symmetry expanded... |
commit | commitdiff | tree | snapshot |
2012-06-29 |
toshinagata1964 | Pressure control and surface potential are removed... |
commit | commitdiff | tree | snapshot |
2012-06-28 |
toshinagata1964 | The load commands can now include error messages in... |
commit | commitdiff | tree | snapshot |
2012-06-28 |
toshinagata1964 | MD minimize was not working properly (especially for... |
commit | commitdiff | tree | snapshot |
2012-06-28 |
toshinagata1964 | Symmetry expansion in CIF import is improved. (May... |
commit | commitdiff | tree | snapshot |
2012-06-27 |
toshinagata1964 | Molecule#expand_by_symmetry now returns an array of... |
commit | commitdiff | tree | snapshot |
2012-06-27 |
toshinagata1964 | Molecule#symop_for_transform and transform_for_symop... |
commit | commitdiff | tree | snapshot |
2012-06-26 |
toshinagata1964 | Molecule#is_atom_hidden and AtomRef#hidden, hidden... |
commit | commitdiff | tree | snapshot |
2012-06-26 |
toshinagata1964 | Molecule#set/get_view_rotation: the sign of the angle... |
commit | commitdiff | tree | snapshot |
2012-06-25 |
toshinagata1964 | The restriction on the number of bonds (12) is removed... |
commit | commitdiff | tree | snapshot |
2012-06-22 |
toshinagata1964 | Include periodicity flags in the 'define unit cell... |
commit | commitdiff | tree | snapshot |
2012-06-21 |
toshinagata1964 | Problem on guessing UFF angle parameter was fixed. |
commit | commitdiff | tree | snapshot |
2012-06-21 |
toshinagata1964 | Fixed a very stupid bug in drawing unit cell. |
commit | commitdiff | tree | snapshot |
2012-06-21 |
toshinagata1964 | Handling of frame-specific cell parameters was very... |
commit | commitdiff | tree | snapshot |
2012-06-20 |
toshinagata1964 | Graphite potential in MM/MD gets recalculated much... |
commit | commitdiff | tree | snapshot |
2012-06-20 |
toshinagata1964 | Building verlet list seems to be working. Handling... |
commit | commitdiff | tree | snapshot |
2012-06-20 |
toshinagata1964 | Building verlet list is being reworked to implement... |
commit | commitdiff | tree | snapshot |
2012-06-20 |
toshinagata1964 | Symmetry operations from the CIF file were not read... |
commit | commitdiff | tree | snapshot |
2012-06-19 |
toshinagata1964 | Mac (only 10.6?): when the graphite display is on,... |
commit | commitdiff | tree | snapshot |
2012-06-18 |
toshinagata1964 | Version 0.6.3 |
commit | commitdiff | tree | snapshot |
2012-06-18 |
toshinagata1964 | Features of Molecule#cell and Molecule#box are modified... |
commit | commitdiff | tree | snapshot |
2012-06-18 |
toshinagata1964 | Mbsf format now retains anisotropic parameters and... |
commit | commitdiff | tree | snapshot |
2012-06-18 |
toshinagata1964 | Crash during creating bonds when ellipsoid display... |
commit | commitdiff | tree | snapshot |
2012-06-17 |
toshinagata1964 | Ruby: Molecule#fit_coordinates seems to be working... |
commit | commitdiff | tree | snapshot |
2012-06-16 |
toshinagata1964 | Ruby: Molecule#fit_coordinates is being implemented... |
commit | commitdiff | tree | snapshot |
2012-06-15 |
toshinagata1964 | LAMatrix#new, #zero, #submatrix now accept arguments... |
commit | commitdiff | tree | snapshot |
2012-06-14 |
toshinagata1964 | MM forces are updated even after 'run(0)' |
commit | commitdiff | tree | snapshot |
2012-06-14 |
toshinagata1964 | Load/save mbsf files were broken when atom type variant... |
commit | commitdiff | tree | snapshot |
2012-06-13 |
toshinagata1964 | The order of parameters in cmd_edit_local_parameter_in_... |
commit | commitdiff | tree | snapshot |
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