objcryst
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vincefn
Free Objects for Crystallography : Fox / ObjCryst++
Hello, I've encountered issues when trying to perform a LeBail profile fit on a powder pattern with multiple phases. This problem does not occur when working with single phase patterns....
Add an Undo feature in Fox GUI. This could be implemented by saving regularly all objects in XML form and keeping them in memory. This could exploit WXValidateAllUserInput() as a...
In some cases, the wavelength is not correctly read during FindPeaks. To be tested: 1) open powder pattern graph 2) change wavelength 3) search peaks if Powder pattern update is...
https://i.hizliresim.com/2J92P2.jpg   #### Expected behavior   Doing Profile Fitting When I Loaded Cimetidine Crystal   #### Actual behavior   The program does not respond and then FOX-2017-06-28.exe stops working  ...
https://i.hizliresim.com/YgNjBZ.jpg   #### Expected behavior   Doing Simulation Mode (Generate HKL List) twice in Single Crystal Diffraction   #### Actual behavior   The program does not respond and then FOX-2017-06-28.exe...
https://i.hizliresim.com/PlnWbQ.jpg   #### Expected behavior   Doing Run/Stop in Global Optimization   #### Actual behavior   The program does not respond and then FOX-2017-06-28.exe stops working   #### How to...
Probably complicated to implement: would require a pure rigid-body modelling. Alternatively, use high restraints or least squares constraints... Check relation with MD ?
I think one of the most important parts of SDPD for organic molecules is to set up restraints appropriate to the shape of the molecule. In particular, by setting information...
Example: Li2B4O7 using the automatically found max(sin(theta)/lambda)