| 2013-06-11 |
toshinagata1964 | On creating PM3 input for GAMESS, NGAUSS=3 is also...
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commit | commitdiff | tree |
| 2013-06-11 |
toshinagata1964 | gcc-4.0 is specified when building on Mac 10.5 and...
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commit | commitdiff | tree |
| 2013-02-24 |
toshinagata1964 | Calculation of bonds and angles with standard deviations...
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commit | commitdiff | tree |
| 2013-02-12 |
toshinagata1964 | CIF files from old TeXsan software cannot be loaded...
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commit | commitdiff | tree |
| 2013-02-12 |
toshinagata1964 | Symmetry expansion was incomplete in CIF import. Improved...
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commit | commitdiff | tree |
| 2013-01-21 |
toshinagata1964 | GAMESS log containing F and G type orbitals can now...
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commit | commitdiff | tree |
| 2012-12-20 |
toshinagata1964 | export_gamess is modified so that arbitrary keyword...
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commit | commitdiff | tree |
| 2012-11-27 |
toshinagata1964 | Bond creation is updated so that duplicate bond/angle...
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commit | commitdiff | tree |
| 2012-11-27 |
toshinagata1964 | Molecule#neutralize was not working. Fixed.
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commit | commitdiff | tree |
| 2012-11-27 |
toshinagata1964 | Copyright statement was updated to include FFTW.
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commit | commitdiff | tree |
| 2012-11-27 |
toshinagata1964 | Deleting bonds was causing bus error. Fixed.
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commit | commitdiff | tree |
| 2012-11-26 |
toshinagata1964 | MSW: when the console frame gets focus, all text was...
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commit | commitdiff | tree |
| 2012-11-23 |
toshinagata1964 | Building instructions and makefiles are updated.
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commit | commitdiff | tree |
| 2012-11-22 |
toshinagata1964 | Handling of GAMESS basis set is modified. The 'external...
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commit | commitdiff | tree |
| 2012-11-22 |
toshinagata1964 | Calculation of reciprocal cell parameter was incorrect...
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commit | commitdiff | tree |
| 2012-11-20 |
toshinagata1964 | Some wrong behavior of PME calculation is fixed.
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commit | commitdiff | tree |
| 2012-11-19 |
toshinagata1964 | An error in PME energy calculation is corrected. MDArean...
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commit | commitdiff | tree |
| 2012-11-19 |
toshinagata1964 | Error message in Molecule#atoms[] was not working....
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commit | commitdiff | tree |
| 2012-11-19 |
toshinagata1964 | MDArena#use_ewald, ewald_beta, ewald_grid, ewald_freq...
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commit | commitdiff | tree |
| 2012-11-14 |
toshinagata1964 | (Retry committing) Particle mesh Ewald (still in progress)
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commit | commitdiff | tree |
| 2012-11-14 |
toshinagata1964 | (Re-retry committing) expand_by_symmetry was not working...
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commit | commitdiff | tree |
| 2012-11-14 |
toshinagata1964 | Particle mesh Ewald (still in progress)
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commit | commitdiff | tree |
| 2012-11-14 |
toshinagata1964 | (Retry committing) expand_by_symmetry was not working...
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commit | commitdiff | tree |
| 2012-11-14 |
toshinagata1964 | expand_by_symmetry was not working correctly when no...
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commit | commitdiff | tree |
| 2012-11-12 |
toshinagata1964 | Change in Antechamber/Resp dialog: molecular charge...
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commit | commitdiff | tree |
| 2012-11-12 |
toshinagata1964 | In calling a subprocess, a wait of 10 msec is inserted...
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commit | commitdiff | tree |
| 2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not...
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commit | commitdiff | tree |
| 2012-11-02 |
toshinagata1964 | Suppress output of pi-anchors when generating GAMESS...
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commit | commitdiff | tree |
| 2012-11-02 |
toshinagata1964 | Utility methods Enumerable#sum and Enumerable#average...
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commit | commitdiff | tree |
| 2012-11-01 |
toshinagata1964 | When new bonds are created, angles of type X-##-##...
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commit | commitdiff | tree |
| 2012-11-01 |
toshinagata1964 | Parameter lookup was not working correctly when neither...
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commit | commitdiff | tree |
| 2012-11-01 |
toshinagata1964 | '==' operator is defined for Parameter, ParameterRef...
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | Create Pi Anchor menu command is implemented.
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | Parameter#lookup (and related methods) can now look...
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | History functionality is available in the Ruby console...
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | Parameter methods angle, angles, bond, bonds, etc....
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | Flashing of the table while pressing the shift key...
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commit | commitdiff | tree |
| 2012-10-31 |
toshinagata1964 | Symmetry expanded atoms now can be selected by mouse...
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commit | commitdiff | tree |
| 2012-10-30 |
toshinagata1964 | Expanding by symmetry (and loading cif file) was not...
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commit | commitdiff | tree |
| 2012-10-30 |
toshinagata1964 | Attribute table was not updated correctly after revert...
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commit | commitdiff | tree |
| 2012-10-30 |
toshinagata1964 | Revert command is implemented.
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commit | commitdiff | tree |
| 2012-10-30 |
toshinagata1964 | Atom renumbering was not working for pi anchor table...
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commit | commitdiff | tree |
| 2012-10-30 |
toshinagata1964 | Two subsequent dragging of different atoms were causing...
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commit | commitdiff | tree |
| 2012-10-29 |
toshinagata1964 | Remove previous pi-anchor codes.
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commit | commitdiff | tree |
| 2012-10-29 |
toshinagata1964 | Pi anchor implementation is done.
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commit | commitdiff | tree |
| 2012-10-29 |
toshinagata1964 | New implementation of pi anchor atoms is close to complete...
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commit | commitdiff | tree |
| 2012-10-28 |
toshinagata1964 | New create_pi_anchor method is implemented (but not...
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commit | commitdiff | tree |
| 2012-10-28 |
toshinagata1964 | The load/save codes are rewritten, so that the error...
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commit | commitdiff | tree |
| 2012-10-26 |
toshinagata1964 | Another implementation of pi-anchor is being tried...
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commit | commitdiff | tree |
| 2012-10-25 |
toshinagata1964 | Pi atom positions are now cached within the piatom...
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commit | commitdiff | tree |
| 2012-10-25 |
toshinagata1964 | Merging/unmerging molecules are extensively revised...
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commit | commitdiff | tree |
| 2012-10-24 |
toshinagata1964 | Connection check is rewritten to include the pi anchor...
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commit | commitdiff | tree |
| 2012-10-24 |
toshinagata1964 | Pi anchor force calculation is being implemented (not...
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commit | commitdiff | tree |
| 2012-10-23 |
toshinagata1964 | The third argument to Molecule#get_coord_from_frame...
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commit | commitdiff | tree |
| 2012-10-23 |
toshinagata1964 | Handling of buildInfo.txt and revisionInfo.txt are...
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commit | commitdiff | tree |
| 2012-10-23 |
toshinagata1964 | Handling of version numbers in update_version.rb was...
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commit | commitdiff | tree |
| 2012-10-23 |
toshinagata1964 | Molecule#get_coord_from_frame now always tries to copy...
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commit | commitdiff | tree |
| 2012-10-22 |
toshinagata1964 | Kernel#exit is now untouched in the command line version...
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commit | commitdiff | tree |
| 2012-10-19 |
toshinagata1964 | Molecule#cell_flexibility, set_cell_flexibility are...
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commit | commitdiff | tree |
| 2012-10-13 |
toshinagata1964 | version 0.6.4
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commit | commitdiff | tree |
| 2012-10-13 |
toshinagata1964 | Document is updated, and an appendix describing the...
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commit | commitdiff | tree |
| 2012-10-12 |
toshinagata1964 | Experimental 'filter' mode is removed.
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commit | commitdiff | tree |
| 2012-10-12 |
toshinagata1964 | Ruby: Dialog#filter_kit is implemented. This looks...
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commit | commitdiff | tree |
| 2012-10-11 |
toshinagata1964 | Filter mode (development continued)
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commit | commitdiff | tree |
| 2012-10-11 |
toshinagata1964 | 'Filter' mode is implemented (experimentally)
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commit | commitdiff | tree |
| 2012-10-10 |
toshinagata1964 | Crash when loading a new molecule failed. Fixed.
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commit | commitdiff | tree |
| 2012-10-03 |
toshinagata1964 | ORTEP export did not generate the same orientation...
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commit | commitdiff | tree |
| 2012-09-02 |
toshinagata1964 | MM of pi-metal bonds are being implemented (only the...
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commit | commitdiff | tree |
| 2012-09-01 |
toshinagata1964 | Ruby: Molecule#bond_par, angle_par, dihedral_par, improper_p...
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commit | commitdiff | tree |
| 2012-09-01 |
toshinagata1964 | Opening bond/angle/dihedral/improper table now triggers...
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commit | commitdiff | tree |
| 2012-09-01 |
toshinagata1964 | Handling of view-related attributes of Molecule is...
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commit | commitdiff | tree |
| 2012-09-01 |
toshinagata1964 | Ruby documents for pi-anchors are written.
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commit | commitdiff | tree |
| 2012-08-30 |
toshinagata1964 | Pi-metal bonds are being implemented (molecular mechanics...
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commit | commitdiff | tree |
| 2012-08-22 |
toshinagata1964 | Experimental feature: dummy atoms to represent pi-metal...
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commit | commitdiff | tree |
| 2012-08-20 |
toshinagata1964 | Some fields in md_arena were not properly copied when...
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commit | commitdiff | tree |
| 2012-08-20 |
toshinagata1964 | 'Show Graphite' command was using wrong C-C bond length...
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commit | commitdiff | tree |
| 2012-08-12 |
toshinagata1964 | Some unused fields of Molecule were removed.
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commit | commitdiff | tree |
| 2012-08-12 |
toshinagata1964 | LAMatrix singular value decomposition was implemented.
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commit | commitdiff | tree |
| 2012-08-12 |
toshinagata1964 | Ruby: create_graphic was not working correctly when...
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commit | commitdiff | tree |
| 2012-08-04 |
toshinagata1964 | Loading multiple-frame mbsf sometimes fails to load...
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commit | commitdiff | tree |
| 2012-08-03 |
toshinagata1964 | Some cleanup of the internal structure; unused fields...
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commit | commitdiff | tree |
| 2012-08-02 |
toshinagata1964 | Property table can now list the unit cell parameters.
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commit | commitdiff | tree |
| 2012-08-02 |
toshinagata1964 | Documents for Dialog#show, Dialog#hide are written...
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commit | commitdiff | tree |
| 2012-07-26 |
toshinagata1964 | Cell minimization was not working correctly when no...
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commit | commitdiff | tree |
| 2012-07-25 |
toshinagata1964 | MDArena#prepare was not working correctly when unit...
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commit | commitdiff | tree |
| 2012-07-25 |
toshinagata1964 | Handling of selection from Ruby script was partially...
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commit | commitdiff | tree |
| 2012-07-24 |
toshinagata1964 | Best fit plane dialog was behaving strangely Fixed.
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commit | commitdiff | tree |
| 2012-07-24 |
toshinagata1964 | Handling of Molecule object was not consistent. Hopefully...
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commit | commitdiff | tree |
| 2012-07-24 |
toshinagata1964 | Export ORTEP (improved) and best-fit plane calculations...
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commit | commitdiff | tree |
| 2012-07-24 |
toshinagata1964 | The revision number is displayed in the about dialog...
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commit | commitdiff | tree |
| 2012-07-24 |
toshinagata1964 | Copy/paste of molecules was broken when it had atoms...
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commit | commitdiff | tree |
| 2012-07-20 |
toshinagata1964 | Documents for some missing Ruby methods are written.
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commit | commitdiff | tree |
| 2012-07-06 |
toshinagata1964 | Cell minimization is improved (hopefully...)
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commit | commitdiff | tree |
| 2012-07-05 |
toshinagata1964 | Remove printf() for debugging cell minimization
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commit | commitdiff | tree |
| 2012-07-05 |
toshinagata1964 | Implemented minimization of cell parameters. Looks...
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commit | commitdiff | tree |
| 2012-07-05 |
toshinagata1964 | Experimental: trying to implement minimizaion of cell...
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commit | commitdiff | tree |
| 2012-07-05 |
toshinagata1964 | Handling of flexible cells were still inconsistent.
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commit | commitdiff | tree |
| 2012-07-04 |
toshinagata1964 | Molecule#cell_flexibility and set_cell_flexibility...
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commit | commitdiff | tree |
| 2012-07-04 |
toshinagata1964 | Figures for the Ruby tutorial are added to the repository.
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commit | commitdiff | tree |
| 2012-07-04 |
toshinagata1964 | Handling of periodic box during MD is being reworked.
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