Olex2 Activity
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Activity for Olex2
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Oleg Dolomanov committed [r3680]
new alpha
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- prioritising _intensity vs _F_squared in the case both are in the filesystem.obj
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reading reflection from experimental intensity loop...
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alpha update...
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+1 on the FREE/BIND to INS
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- reworking residues referencing in CONN again
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- sorting atoms in adopted CIF so that AU atoms come first
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- removing equivalent reflections from the expanded set!
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- do not skip atoms in the Au for the part
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alpha update...
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- using site multiplicity vs peak occupancy in calculating the number of atoms...
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- adding support for AFIX 13 on O atoms
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- using the actual atom occupancy instead of simple count when trimming the atom lists
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new alpha
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avoid duplicated column...
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- changing the loop name for embedded HKL file
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- keep the original order of restraints
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missing return...
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+1 into alpha
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- fixing normals for TDUserObj and MSDS surfaces
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alpha update...
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exporting CIF in xml/xld formats
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adjusting the names slightly...
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- fixing color material rendering
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- adding Udiff to the public domain code
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matching completeness calculation for HKLF 5 to that of Shelxl
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fixing the space group name for P4332
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adding 'sel sel' to select the repeated selected fragments
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alpha update
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- making it compatible with wx3.0 on Linux...
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- proper treatment of bare CONF
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extending planes' rendering in PS
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adding option for decoding keywords and disabling it for callbacks by default
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alpha update...
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- reworking key processing
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new alpha...
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counting EYXZ groups as attached once only when validating H-groups
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- allowing the other windows to take input, heh
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new alpha
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trying to redirect typing from non-input elements to the console
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- suppressing duplicate INS removing warning for invalid INS files
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- enforcing HKLF 4 rest from IN in the HKL
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gcc find dependencies...
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preventing huge numbers crashing Olex2
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- more graceful recovery from div0
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alpha update
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- checking if the CIF DOES contain bonds
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- "Do not ask again" and no for updates disables updates now
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- managing H bonds separately...
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- allowing to create custom connectivity when building Lattice
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quick fix for alpha
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fixing not a very good fix...
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one more try for alpha...
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argh, how VC did not spot it...
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update to alpha...
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adding more flexibility to GenDisp and do not overwrite the existing values unless forced
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- FinInRange now takes minR as before there was some logic to not return atoms on the centre that did not always make sense but could not be overridden. This corrects exit from the Fit mode when original but not imported atoms are to be deleted.
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new alpha
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fixing planes re-creation after brad change
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- better management of sorting out of the unprocessed instructions and do display all of them in EditIns
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- fixing a crash when object in the mouse even has been deleted externally + a bit of refactoring
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fighting shelxl default for missing LATT in a better way...
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missing function...
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- some refactoring regarding TAtomEnvi
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special treatment of water molecules that does not coordinate tetrahedrally - it will use rigid group approach with two distance restraints between mM and the H atoms
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adding more control over hadd - now nr3 option can be specified to exclude NR3 from H
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do read the updated wght from RES!
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more on SAME - warning if some might get lost as well as saving dependent groups according to the group rather than the AU order...
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- overriding inv and 'sel -i' for fit mode to invert the fitted FragmentCount
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one more shot at alpha
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proper fix for the resi update in atom list...
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new alpha
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- reviewing the folding angle definition - similar to the original one but the normal chosen to be on different sides of the centroid-centroid vector
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fixing restraint invalidation
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wrong bracket place...
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new alpha...
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fixing the labels' offset for working labels when drawn on a picture
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- adding support for reverse atom sorting
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an adjustment...
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fixing HTMl tree selection...
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- fixing -u option to CifMerge
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- adding moiety.check_connectivity option to control the moiety formula calculation; when is false (default) - the connectivity is not checked to represent correct entities and only user input Z' is taken into account; when true - old behaviour to take the number of entities symmetry generators into the account;
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adding an option for FCF Fc - Fc map
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dropping upper limit on envi R and preventing screen update during the calculations
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alpha update...
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preventing multiple instances of libraries in the registry
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new alpha...
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updating the project config for work..
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fixing the default for 'sel resi'...
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providing quiet option for tls
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cleaning up some project configs
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alpha update
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- extending sel by the use of residue classes and chain ids
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extending zoom calculation to the selection
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fixes/improvements from trunk
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- defaulting to UTF8 if wcstombs fails
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alpha update
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changing the default for LATT to match the Shelx
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new release
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improving SUMP macro:
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