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Free Objects for Crystallography

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Analyzed about 1 year ago. based on code collected about 1 year ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 18, 2023 — Jan 18, 2024 Showing page 3 of 25 Search / Filter on:
Enabled StretchModeTwist modes.	vincefn	More...				over 19 years ago
Fix declaration order.	vincefn	More...				over 19 years ago
Better respect for restraints, using LLK calculations (including derivatives).	vincefn	More...				over 19 years ago
Added a window to display all properties of scattering powers, including anti-bump and bond valence parameters.	vincefn	More...				over 19 years ago
Change interface to bond valence parameters.	vincefn	More...				over 19 years ago
Add ScatteringPower::SetMaximumLikelihoodPositionError(...).	vincefn	More...				over 19 years ago
Change interface to anti-bump and bond valence parameters. Now anti-bump refer not to pairs of elements but to pairs of scattering powers, i.e. if there are two Fe scattering powers, they have different antibump parameters, same as for bond valence paramaters.	vincefn	More...				over 19 years ago
Decrease verbosity.	vincefn	More...				over 19 years ago
Support for large molecules: faster import from Fenske-Hall z-matrix, switch to wireframe display for more than 100 atoms.	vincefn	More...				over 19 years ago
Correctly get second wavelength for X-ray tubes.	vincefn	More...				over 19 years ago
Enabled the third flexibility option for a Molecule (automatic restraints - strict). Decrease verbosity when not in debug mode.	vincefn	More...				over 19 years ago
Change window title & splash screen formatting to compile with VC++...	vincefn	More...				over 19 years ago
Update version. More graceful exit if compiled with wxWidgets but does not use the GUI.	vincefn	More...				over 19 years ago
Correctly compute multiplicity for acentric reflections when ignoring f". Also, systematically compute the multiplicity associated with each reflection, even if it is not used.	vincefn	More...				over 19 years ago
Avoid minimum 2theta below 1.0, when using simulation mode.	vincefn	More...				over 19 years ago
Use string::c_str() to convert std::string to wxString (done automatically with gcc, but requires the c_str() for VC++...).	vincefn	More...				over 19 years ago
Major update to the Molecule object, which now uses "stretch modes" changing either torsion, bond angle or bond length. Also, derivative calculations (of the atomic positions and the log(likelihood) of individual restraints) are now calculated to determine conflicts between restraints.	vincefn	More...				over 19 years ago
Do not call BottomLayout in the WXMolAtom, WXMolBond, WXMolBondAngle and WXMolDihedralAngle constructors, to reduce number of Layouts when loading a Molecule. The WXMolecule object will call the Layout. Also, increase initial size for bond/bond angle/dihedral angle windows.	vincefn	More...				over 19 years ago
Correct calculation of absolute dihedral angle, and the related log(likelihood)	vincefn	More...				over 19 years ago
Only display the first 100 labels (per phase).	vincefn	More...				over 19 years ago
Correct label positions	vincefn	More...				over 19 years ago
Safe compute of integrated Chi^2 cumul, when there are no crystalline phases, and therefore no integration areas [the Chi^2 cumul is then null].	vincefn	More...				over 19 years ago
Small fix for TOF data.	vincefn	More...				over 19 years ago
Add menu entries to show either the full unit cell or the asymmetric unit cell (+0.1)	vincefn	More...				over 19 years ago
Reduce number of tick labels.	vincefn	More...				over 19 years ago
Add computation of cumulative Chi^2, and display it in the graph.	vincefn	More...				over 19 years ago
Restrict some update menus when objects are being refined.	vincefn	More...				over 19 years ago
Updated "dist" target. Added target to switch from anonymous to ssh-based cvs access.	vincefn	More...				over 19 years ago
Use a wxCondition to update the OpenGL display list from a background thread.	vincefn	More...				over 19 years ago
Correctly rescale taking into account all graphs when adding a new graph.	vincefn	More...				over 19 years ago

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