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