OSDN Git Service
(root)
/
molby
/
Molby.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅ next
Ruby-2.0.0 is now included in the repository.
[molby/Molby.git]
/
MolLib
/
Molecule.h
2014-03-21
toshinagata1964
Obsolete codes are removed
blob
|
commitdiff
2014-01-30
toshinagata1964
Ruby: Molecule#find_close_atoms is modified so that...
blob
|
commitdiff
|
diff to current
2013-11-15
toshinagata1964
Minimizing structure including pi-anchor atoms was...
blob
|
commitdiff
|
diff to current
2013-08-10
toshinagata1964
Implement load/save/set/get of bond order information.
blob
|
commitdiff
|
diff to current
2013-08-01
toshinagata1964
Resize of the Ruby Dialog is improved (still experiment...
blob
|
commitdiff
|
diff to current
2013-06-29
toshinagata1964
A progress indicator (and stop button) for subprocesses...
blob
|
commitdiff
|
diff to current
2013-01-21
toshinagata1964
GAMESS log containing F and G type orbitals can now...
blob
|
commitdiff
|
diff to current
2012-11-11
toshinagata1964
Particle Mesh Ewald is being implemented (still not...
blob
|
commitdiff
|
diff to current
2012-10-30
toshinagata1964
Expanding by symmetry (and loading cif file) was not...
blob
|
commitdiff
|
diff to current
2012-10-29
toshinagata1964
Remove previous pi-anchor codes.
blob
|
commitdiff
|
diff to current
2012-10-29
toshinagata1964
Pi anchor implementation is done.
blob
|
commitdiff
|
diff to current
2012-10-29
toshinagata1964
New implementation of pi anchor atoms is close to compl...
blob
|
commitdiff
|
diff to current
2012-10-28
toshinagata1964
The load/save codes are rewritten, so that the error...
blob
|
commitdiff
|
diff to current
2012-10-26
toshinagata1964
Another implementation of pi-anchor is being tried...
blob
|
commitdiff
|
diff to current
2012-10-25
toshinagata1964
Pi atom positions are now cached within the piatom...
blob
|
commitdiff
|
diff to current
2012-10-25
toshinagata1964
Merging/unmerging molecules are extensively revised...
blob
|
commitdiff
|
diff to current
2012-10-24
toshinagata1964
Connection check is rewritten to include the pi anchor...
blob
|
commitdiff
|
diff to current
2012-10-23
toshinagata1964
Molecule#get_coord_from_frame now always tries to copy...
blob
|
commitdiff
|
diff to current
2012-10-19
toshinagata1964
Molecule#cell_flexibility, set_cell_flexibility are...
blob
|
commitdiff
|
diff to current
2012-10-11
toshinagata1964
Filter mode (development continued)
blob
|
commitdiff
|
diff to current
2012-08-22
toshinagata1964
Experimental feature: dummy atoms to represent pi-metal...
blob
|
commitdiff
|
diff to current
2012-08-12
toshinagata1964
Some unused fields of Molecule were removed.
blob
|
commitdiff
|
diff to current
2012-08-03
toshinagata1964
Some cleanup of the internal structure; unused fields...
blob
|
commitdiff
|
diff to current
2012-08-02
toshinagata1964
Property table can now list the unit cell parameters.
blob
|
commitdiff
|
diff to current
2012-07-26
toshinagata1964
Cell minimization was not working correctly when no...
blob
|
commitdiff
|
diff to current
2012-07-24
toshinagata1964
Handling of Molecule object was not consistent. Hopeful...
blob
|
commitdiff
|
diff to current
2012-07-24
toshinagata1964
The revision number is displayed in the about dialog...
blob
|
commitdiff
|
diff to current
2012-07-24
toshinagata1964
Copy/paste of molecules was broken when it had atoms...
blob
|
commitdiff
|
diff to current
2012-07-06
toshinagata1964
Cell minimization is improved (hopefully...)
blob
|
commitdiff
|
diff to current
2012-07-04
toshinagata1964
Molecule#cell_flexibility and set_cell_flexibility...
blob
|
commitdiff
|
diff to current
2012-07-04
toshinagata1964
Memory leak bugs are examined and removed.
blob
|
commitdiff
|
diff to current
2012-06-29
toshinagata1964
The anisotropic parameters for the symmetry expanded...
blob
|
commitdiff
|
diff to current
2012-06-27
toshinagata1964
Molecule#expand_by_symmetry now returns an array of...
blob
|
commitdiff
|
diff to current
2012-06-27
toshinagata1964
Molecule#symop_for_transform and transform_for_symop...
blob
|
commitdiff
|
diff to current
2012-06-25
toshinagata1964
The restriction on the number of bonds (12) is removed...
blob
|
commitdiff
|
diff to current
2012-06-21
toshinagata1964
Handling of frame-specific cell parameters was very...
blob
|
commitdiff
|
diff to current
2012-06-07
toshinagata1964
Molecule#transform, rotate, invert, etc. are now aware...
blob
|
commitdiff
|
diff to current
2012-06-06
toshinagata1964
MoleculeGetTransformForSymop() and MoleculeGetSymopForT...
blob
|
commitdiff
|
diff to current
2012-06-04
toshinagata1964
The order of the anisotropic thermal parameters is...
blob
|
commitdiff
|
diff to current
2012-01-31
toshinagata1964
Ruby: Molecule#make_front, set_name, get_view_rotation...
blob
|
commitdiff
|
diff to current
2011-12-07
toshinagata1964
The structure Mat33 and Transform are now column-first...
blob
|
commitdiff
|
diff to current
2011-11-30
toshinagata1964
Rms of crystallographic parameters (from the CIF file...
blob
|
commitdiff
|
diff to current
2011-11-26
toshinagata1964
Some typical cyclic structures as well as solvent boxes...
blob
|
commitdiff
|
diff to current
2011-11-25
toshinagata1964
Ruby: Molecule object is now unique to each open molecu...
blob
|
commitdiff
|
diff to current
2011-10-31
toshinagata1964
Ruby: Molecule#find_close_atoms is implemented.
blob
|
commitdiff
|
diff to current
2011-10-11
toshinagata1964
Inserting/removing frames now work more consistently...
blob
|
commitdiff
|
diff to current
2011-10-05
toshinagata1964
Atoms to be excluded from MM/MD calculations are now...
blob
|
commitdiff
|
diff to current
2011-08-03
toshinagata1964
Loading GAMESS dat file now can be interrupted by ESC.
blob
|
commitdiff
|
diff to current
2011-08-01
toshinagata1964
MO import from GAMESS output is being implemented ...
blob
|
commitdiff
|
diff to current
2011-07-26
toshinagata1964
Create New Parameter menu command is implemented. Molec...
blob
|
commitdiff
|
diff to current
2010-05-08
toshinagata1964
Handling of MD dialog is improved. MM/MD calculation...
blob
|
commitdiff
|
diff to current
2010-04-23
toshinagata1964
Improved handling of copy/cut/paste in the parameter...
blob
|
commitdiff
|
diff to current
2010-04-22
toshinagata1964
The MM/MD engine was not aware of modification of coord...
blob
|
commitdiff
|
diff to current
2010-03-31
toshinagata1964
Frames can now have variable unit cell parameters.
blob
|
commitdiff
|
diff to current
2010-02-23
toshinagata1964
The Ruby command reorder_atoms is renamed to renumber_a...
blob
|
commitdiff
|
diff to current
2010-01-21
toshinagata1964
initial import
blob
|
commitdiff
|
diff to current