| 2013-11-01 |
toshinagata1964 | MOPAC 6.06 is included in the binary
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commit | commitdiff | tree |
| 2013-11-01 |
toshinagata1964 | Kernel#call_subprocess and Molecule#call_subprocess_async...
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commit | commitdiff | tree |
| 2013-11-01 |
toshinagata1964 | Kernel#call_subprocess and Molecule#call_subprocess_async...
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commit | commitdiff | tree |
| 2013-10-21 |
toshinagata1964 | RubyDialogCallback_drawEllipse is modified so as to...
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commit | commitdiff | tree |
| 2013-10-21 |
toshinagata1964 | The ellipse drawn by draw_ellipse was out of position...
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commit | commitdiff | tree |
| 2013-10-21 |
toshinagata1964 | cyclohexane-twist-boat.mbsf is added to the repository
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commit | commitdiff | tree |
| 2013-10-20 |
toshinagata1964 | Graphic drawing is implemented in Ruby Dialog (on_paint...
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commit | commitdiff | tree |
| 2013-10-20 |
toshinagata1964 | The built-in structures of cycloalkanes are updated
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commit | commitdiff | tree |
| 2013-10-16 |
toshinagata1964 | 'Guess UFF Parameters' dialog is further improved ...
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | Guessed dihedral force in metallocene systems were...
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | Exclusion of non-bonding interaction in pi-metal systems...
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | Undo after md_arena.run(0) was not working. Fixed.
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | Automatic angle and dihedral settings in 'Guess UFF...
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | Guess of metal-pi bond parameter is implemented (angle...
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commit | commitdiff | tree |
| 2013-10-14 |
toshinagata1964 | The document for the MD parameter description was incorrect.
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commit | commitdiff | tree |
| 2013-10-11 |
toshinagata1964 | Guess UFF parameters dialog is improved.
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commit | commitdiff | tree |
| 2013-10-11 |
toshinagata1964 | Documents are updated to include new Ruby methods.
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commit | commitdiff | tree |
| 2013-09-27 |
toshinagata1964 | Some missing functions in cmdtool_stubs.c are implemented.
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commit | commitdiff | tree |
| 2013-09-27 |
toshinagata1964 | Ruby dialog capabilities are added: the items can now...
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commit | commitdiff | tree |
| 2013-09-25 |
toshinagata1964 | Ruby dialog: allow changing font in static text
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commit | commitdiff | tree |
| 2013-09-21 |
toshinagata1964 | Ruby: IntGroup#== is modified so that it returns false...
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commit | commitdiff | tree |
| 2013-08-27 |
toshinagata1964 | 'Guess UFF Parameters' dialog is introduced. Not working...
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commit | commitdiff | tree |
| 2013-08-27 |
toshinagata1964 | Vdw and Vdw-pair parameters can now have atom indices...
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | Implement load/save/set/get of bond order information.
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | Message handling on Molby::Dialog is improved (occasional...
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | Antechamber dialog can now accept an extra argument...
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | Molecule#fragments is implemented. Molecule#fragments...
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | Table (ListCtrl) support in Molby::Dialog is improved.
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commit | commitdiff | tree |
| 2013-08-10 |
toshinagata1964 | ParameterRef#eps14 wrongly returned eps instead of...
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commit | commitdiff | tree |
| 2013-08-06 |
toshinagata1964 | Ruby Dialog: implement popup menu for table cells
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commit | commitdiff | tree |
| 2013-08-05 |
toshinagata1964 | Ruby: IntGroup#==, IntGroup#each_range are implemented
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commit | commitdiff | tree |
| 2013-08-05 |
toshinagata1964 | Event handling of the Ruby dialog is improved.
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commit | commitdiff | tree |
| 2013-08-02 |
toshinagata1964 | Popup menu on the list control is implemented (also...
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commit | commitdiff | tree |
| 2013-08-02 |
toshinagata1964 | Desciptions of UFF atom types are included.
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commit | commitdiff | tree |
| 2013-08-02 |
toshinagata1964 | On calling antechamber, atom names are modified so...
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commit | commitdiff | tree |
| 2013-08-01 |
toshinagata1964 | Resize of the Ruby Dialog is improved (still experimental...
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commit | commitdiff | tree |
| 2013-07-26 |
toshinagata1964 | Manual resizing of Ruby Dialog is implemented (still...
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commit | commitdiff | tree |
| 2013-07-25 |
toshinagata1964 | The Ruby Dialog can now be set as resizable. (Automatic...
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commit | commitdiff | tree |
| 2013-07-25 |
toshinagata1964 | 'Table' (aka. 'List') control is implemented in Molby...
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commit | commitdiff | tree |
| 2013-07-25 |
toshinagata1964 | The 'Create Pi Anchor' menu command now excludes hydrogen...
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commit | commitdiff | tree |
| 2013-07-24 |
toshinagata1964 | After creation of a pi anchor, only the newly created...
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commit | commitdiff | tree |
| 2013-06-29 |
toshinagata1964 | A progress indicator (and stop button) for subprocesses...
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commit | commitdiff | tree |
| 2013-06-29 |
toshinagata1964 | Ruby: Molecule#call_subprocess_async and Kernel#backquote...
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commit | commitdiff | tree |
| 2013-06-17 |
toshinagata1964 | During GAMESS optimization, avoid displaying the same...
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commit | commitdiff | tree |
| 2013-06-17 |
toshinagata1964 | When antechamber is successfully run, existing improper...
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commit | commitdiff | tree |
| 2013-06-17 |
toshinagata1964 | Molecule#remove_improper is modified so that it can...
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commit | commitdiff | tree |
| 2013-06-17 |
toshinagata1964 | C60 fullerene is introduced as the predefined structure.
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commit | commitdiff | tree |
| 2013-06-15 |
toshinagata1964 | Version 0.6.5
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commit | commitdiff | tree |
| 2013-06-15 |
toshinagata1964 | Document is updated for local execution of GAMESS and...
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commit | commitdiff | tree |
| 2013-06-15 |
toshinagata1964 | Antechamber command is made more visible (e.g. when...
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commit | commitdiff | tree |
| 2013-06-14 |
toshinagata1964 | Local execution of GAMESS is implemented
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commit | commitdiff | tree |
| 2013-06-13 |
toshinagata1964 | Kernel#show_console_window, Kernel#hide_console_window...
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commit | commitdiff | tree |
| 2013-06-13 |
toshinagata1964 | Kernel#call_subprocess can now accept a callback procedure.
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commit | commitdiff | tree |
| 2013-06-11 |
toshinagata1964 | r356 modification was not correct. Updated.
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commit | commitdiff | tree |
| 2013-06-11 |
toshinagata1964 | Importing PM3/GAMESS log is improved. (The atomic informatio...
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commit | commitdiff | tree |
| 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 |
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