Activity for Jan Rohlicek
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Jan Rohlicek committed [r119] on SVN
Crystals *.dat file export bug repaired
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new version release
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Crystals export newfragment.dat did not contain atomic labels
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CMD option added: isolevel of maps can be shown in the meaning of sigma
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c-RMSD method inversion test added
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- unicode atom names and folders support added
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- minor changes before release
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- new version release
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- FragmentDB link update
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- several bugs repaired
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- new version release!
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BUG repaired: When rotation of the fragment selected, the molecule disappeared.
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Code optimized after large testing
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- the -central_molecule cmd option repaired also for multithread version
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- adding the possibility of Multithread comparison to the cmd line option. The -central_molecule option does not work with multithread yet.
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- nogui version improved
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minor changes
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Multithread version of PackingSimilaritySmiles is ready to use!
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- an attempt to make the smiles method faster. It is, but not as much as expected
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Shrink map bug repaired - maps normales were not transformed when the shrinked map did not follow the original system of axis
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- extracted version of OpenBabel sources (minimal version that is necessary for compilation of the CrystalCMP)
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- setting up the new project locations (additional dependencies). It is more universal, now.
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Bug repaired: central atom of selected molecule was not considered
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Bug repaired: Peak's position was not properly optimized in shrinked maps
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Several bugs repaired
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Picking atoms/molecules is much faster. glLoadName was too slow due to the rendering on CPU.
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Shrinking map around selected Molecule
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Peak position optimisation
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FragmentDBWindow - final solution for CFileDialog
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Toolbar tooltips added
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- FragmentDBWindow bug repaired
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- new toolbar icons
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Toolbar bug Fixed
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- several changes based on testing of the MoveFragmentWindow
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- rotating fragment around bond - finished
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- rotating fragment around bond - almost finished2
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- rotating fragment around bond - almost finished
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- saving cif files
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- cif export (not ready)
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- minor dicvol changes
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Merge branch 'master' of ssh://git.code.sf.net/p/paracell/code into master
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- GPU unit cell refinement (lsq) added and tested
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GPU lsq unit cell refinement for tric, mono and ortho
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- input files reading changed - firstly process the cfg file, then the other files...
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New reading cmd arguments
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hkl triplets are generated automatically (.hkl files are not needed)
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- help added
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Merge branch 'master' of ssh://git.code.sf.net/p/paracell/code into master
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Dicvol changed to "if (stop) break;"
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Just Merging...
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FOXGrid
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FOXGrid changes - the final?
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Minor changes of FOXGrid
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FoxGrid
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FoxGrid repaired - communication is stable even in the case of high traffic.
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Help generated in the program
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- MAX_THEO_THETA and MAX_TRIPLES have the same value
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Merge branch 'master' of ssh://git.code.sf.net/p/paracell/code into master
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- check for using the uninitiated variables
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- Dicvol seems to be ready for testing (all crystallographic systems)
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- hkl triples for dicvol are automatically generated
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- generation of hkl triplets completed for all systems
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Dicvol_mono_direct modified
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just one bug
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Dicvol_tric
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- dicvol - dynamic step calculation based on the parameter range size
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- some changes in Dicvol mono and triclinic (direct)
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Merge branch 'master' of ssh://git.code.sf.net/p/paracell/code into master
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Dicvol_mono_direct - volume calculation changed and some bug repaired
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Source code formating
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Dicvol for monoclinic in direct space added
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- Dicvol triclinic modified and added as a dic_search_tri_direct function
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First commit, just testing...
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Initial commit
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- OpenGL aspect ration corrected
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- map levels are calculated from sigma value
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- Suggestions to DrawPackingSettingsSmiles added
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- generation of molecules bug Fixed
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- SMILES for metal-organic bug Fixed ...?
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- WinGX fou file reading trouble partially solved
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FragmentBD support finished
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- FregmentDB support is almost ready
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- FragmentDB window
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- FragmentDBWindow - some function are improved.
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Command line option
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Home
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Home
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Command line option
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Command line option
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- Shrink map changed - option for the map center added - center of the map can be mass center
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