| 2022-10-16 |
Toshi Nagata | Start implementing 'additional exponent' for JANPA... |
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| 2022-09-19 |
Toshi Nagata | Compiler warnings are mostly removed. |
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| 2021-12-25 |
Toshi Nagata | ORTEP silently fails with non positive-definite B.... |
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| 2019-08-17 |
toshinagata1964 | About dialog is improved. |
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| 2016-09-09 |
toshinagata1964 | Creating cube file failed when very small electron... |
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| 2014-11-16 |
toshinagata1964 | Handling of the surface normals was incomplete. Fixed. |
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| 2014-09-12 |
toshinagata1964 | Implement loading/saving of graphiobjects from/to mbsf... |
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| 2014-07-01 |
toshinagata1964 | Fix crash in MO surface window when F orbitals are... |
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| 2014-06-29 |
toshinagata1964 | The electron density surface can be drawn by create_sur... |
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| 2014-06-26 |
toshinagata1964 | The MO information is now stored in the mbsf file. |
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| 2014-06-25 |
toshinagata1964 | The extra property values are now saved into the mbsf... |
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| 2014-06-19 |
toshinagata1964 | Show MO Surface dialog is updated (hopefully improved) |
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| 2014-06-19 |
toshinagata1964 | Show MO Surface dialog is implemented. |
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| 2014-06-14 |
toshinagata1964 | On importing Gamess output, the energy values are read... |
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| 2014-06-13 |
toshinagata1964 | Extra properties (assignable for each frame) are introd... |
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| 2014-06-08 |
toshinagata1964 | set_surface_attr now accepts attributes :color and... |
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| 2014-06-05 |
toshinagata1964 | The atomic radii for graphical display are corrected... |
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| 2014-05-27 |
toshinagata1964 | create_surface is somewhat improved (looks like working) |
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| 2014-05-22 |
toshinagata1964 | Handling of Gaussian fchk files was causing problems... |
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| 2014-05-21 |
toshinagata1964 | Creating MO surface is improved (not much tested yet) |
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| 2014-05-20 |
toshinagata1964 | Start implementing MO surface display: Molecule.create_... |
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| 2014-04-26 |
toshinagata1964 | Ruby: get_mo_coefficients and get_mo_energy are impleme... |
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| 2014-03-23 |
toshinagata1964 | Some add/delete operation caused unexpected termination. |
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| 2014-03-21 |
toshinagata1964 | Obsolete codes are removed |
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| 2014-03-17 |
toshinagata1964 | Line/Ball-and-stick/Space-filling modes are implemented |
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| 2014-02-27 |
toshinagata1964 | expand_by_symmetry was causing strange bonds when expan... |
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| 2014-01-30 |
toshinagata1964 | Ruby: Molecule#find_close_atoms is modified so that... |
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| 2013-11-15 |
toshinagata1964 | Minimizing structure including pi-anchor atoms was... |
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| 2013-11-14 |
toshinagata1964 | Handling of pi-anchor atoms is slightly modified |
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| 2013-08-10 |
toshinagata1964 | Implement load/save/set/get of bond order information. |
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| 2013-08-02 |
toshinagata1964 | On calling antechamber, atom names are modified so... |
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| 2013-08-01 |
toshinagata1964 | Resize of the Ruby Dialog is improved (still experiment... |
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| 2013-06-11 |
toshinagata1964 | r356 modification was not correct. Updated. |
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| 2013-06-11 |
toshinagata1964 | Importing PM3/GAMESS log is improved. (The atomic infor... |
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| 2013-01-21 |
toshinagata1964 | GAMESS log containing F and G type orbitals can now... |
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| 2012-11-27 |
toshinagata1964 | Bond creation is updated so that duplicate bond/angle... |
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| 2012-11-27 |
toshinagata1964 | Deleting bonds was causing bus error. Fixed. |
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| 2012-11-22 |
toshinagata1964 | Calculation of reciprocal cell parameter was incorrect... |
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| 2012-11-14 |
toshinagata1964 | (Re-retry committing) expand_by_symmetry was not workin... |
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| 2012-11-14 |
toshinagata1964 | (Retry committing) expand_by_symmetry was not working... |
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| 2012-11-14 |
toshinagata1964 | expand_by_symmetry was not working correctly when no... |
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| 2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not... |
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| 2012-11-01 |
toshinagata1964 | When new bonds are created, angles of type X-##-##... |
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| 2012-10-30 |
toshinagata1964 | Expanding by symmetry (and loading cif file) was not... |
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| 2012-10-30 |
toshinagata1964 | Attribute table was not updated correctly after revert... |
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| 2012-10-30 |
toshinagata1964 | Atom renumbering was not working for pi anchor table... |
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| 2012-10-29 |
toshinagata1964 | Remove previous pi-anchor codes. |
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| 2012-10-29 |
toshinagata1964 | Pi anchor implementation is done. |
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| 2012-10-29 |
toshinagata1964 | New implementation of pi anchor atoms is close to compl... |
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| 2012-10-28 |
toshinagata1964 | The load/save codes are rewritten, so that the error... |
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| 2012-10-26 |
toshinagata1964 | Another implementation of pi-anchor is being tried... |
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| 2012-10-25 |
toshinagata1964 | Pi atom positions are now cached within the piatom... |
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| 2012-10-25 |
toshinagata1964 | Merging/unmerging molecules are extensively revised... |
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| 2012-10-24 |
toshinagata1964 | Connection check is rewritten to include the pi anchor... |
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| 2012-10-23 |
toshinagata1964 | Molecule#get_coord_from_frame now always tries to copy... |
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| 2012-10-19 |
toshinagata1964 | Molecule#cell_flexibility, set_cell_flexibility are... |
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| 2012-10-11 |
toshinagata1964 | Filter mode (development continued) |
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| 2012-09-01 |
toshinagata1964 | Handling of view-related attributes of Molecule is... |
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| 2012-08-22 |
toshinagata1964 | Experimental feature: dummy atoms to represent pi-metal... |
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| 2012-08-12 |
toshinagata1964 | Some unused fields of Molecule were removed. |
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| 2012-08-04 |
toshinagata1964 | Loading multiple-frame mbsf sometimes fails to load... |
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| 2012-08-03 |
toshinagata1964 | Some cleanup of the internal structure; unused fields... |
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| 2012-08-02 |
toshinagata1964 | Property table can now list the unit cell parameters. |
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| 2012-07-26 |
toshinagata1964 | Cell minimization was not working correctly when no... |
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| 2012-07-25 |
toshinagata1964 | MDArena#prepare was not working correctly when unit... |
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| 2012-07-24 |
toshinagata1964 | Handling of Molecule object was not consistent. Hopeful... |
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| 2012-07-24 |
toshinagata1964 | The revision number is displayed in the about dialog... |
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| 2012-07-24 |
toshinagata1964 | Copy/paste of molecules was broken when it had atoms... |
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| 2012-07-06 |
toshinagata1964 | Cell minimization is improved (hopefully...) |
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| 2012-07-05 |
toshinagata1964 | Handling of flexible cells were still inconsistent. |
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| 2012-07-04 |
toshinagata1964 | Molecule#cell_flexibility and set_cell_flexibility... |
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| 2012-07-04 |
toshinagata1964 | Memory leak bugs are examined and removed. |
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| 2012-06-29 |
toshinagata1964 | The anisotropic parameters for the symmetry expanded... |
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| 2012-06-27 |
toshinagata1964 | Molecule#expand_by_symmetry now returns an array of... |
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| 2012-06-27 |
toshinagata1964 | Molecule#symop_for_transform and transform_for_symop... |
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| 2012-06-25 |
toshinagata1964 | The restriction on the number of bonds (12) is removed... |
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| 2012-06-21 |
toshinagata1964 | Handling of frame-specific cell parameters was very... |
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| 2012-06-20 |
toshinagata1964 | Building verlet list seems to be working. Handling... |
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| 2012-06-18 |
toshinagata1964 | Features of Molecule#cell and Molecule#box are modified... |
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| 2012-06-18 |
toshinagata1964 | Mbsf format now retains anisotropic parameters and... |
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| 2012-06-14 |
toshinagata1964 | Load/save mbsf files were broken when atom type variant... |
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| 2012-06-07 |
toshinagata1964 | Molecule#transform, rotate, invert, etc. are now aware... |
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| 2012-06-06 |
toshinagata1964 | MoleculeGetTransformForSymop() and MoleculeGetSymopForT... |
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| 2012-06-04 |
toshinagata1964 | The order of the anisotropic thermal parameters is... |
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| 2012-05-08 |
toshinagata1964 | Parameters now can be specified by using both explicit... |
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| 2012-05-08 |
toshinagata1964 | Parameter editing is under overhaul. |
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| 2012-05-07 |
toshinagata1964 | Handling of parameters are being improved, but still... |
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| 2012-05-07 |
toshinagata1964 | Handling of parameters is being reworked (still going on) |
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| 2011-12-07 |
toshinagata1964 | The structure Mat33 and Transform are now column-first... |
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| 2011-11-30 |
toshinagata1964 | Rms of crystallographic parameters (from the CIF file... |
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| 2011-11-26 |
toshinagata1964 | Some typical cyclic structures as well as solvent boxes... |
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| 2011-11-25 |
toshinagata1964 | Ruby: Molecule object is now unique to each open molecu... |
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| 2011-10-31 |
toshinagata1964 | Ruby: Molecule#find_close_atoms is implemented. |
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| 2011-10-21 |
toshinagata1964 | Enable undo for importing pdb and dcd. |
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| 2011-10-19 |
toshinagata1964 | Import/export of dcd format is implemented. |
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| 2011-10-12 |
toshinagata1964 | Merging molecule was resulting in strange order of... |
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| 2011-10-11 |
toshinagata1964 | Inserting/removing frames now work more consistently... |
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| 2011-10-05 |
toshinagata1964 | Atoms to be excluded from MM/MD calculations are now... |
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| 2011-09-28 |
toshinagata1964 | Implementation of alchemical perturbation seems to... |
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| 2011-09-18 |
toshinagata1964 | Ruby: Molecule#dup now duplicates the unit cell, symmet... |
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