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