Roadmap

See histinfo $histlist anomff in readexp.tcl for edit routine

Note that there are two modes: normal and global selection of same hist type. Want to consider implementing both? normal mode is good enough.

This would be a nice thing to have if we can understand them better. Probably a complex GUI.

There are times when one wants to resume the refinement from a previous starting point. This is possible through use of the archived .EXP files (.Oxx files), but the way these files accessed in EXPGUI is clumsy. It is sometimes essential to regress, when GENLES "runs a muck" and out of range values are written in an EXP file. When this happens, POWPREF and GENLES usually crash, most commonly with obscure error messages. At that point, Liveplot and other parts of EXPGUI also do bad things.

Goals:

  • Warn users when they try to use a corrupted .EXP file
  • provide a "revert" menu that makes it easier to regress than the existing open/expnam routines

Status: completed in sandbox. Documented in expgui.html. To be moved to trunk after a bit more testing.

An interface has been added to Fix atom coordinates to the "Modify Atoms" window. It also shows "fixed" coordinates in the main phase panel. This has been moved to the trunk and works AFAIK.

To be completed:

  • document in web pages
  • save in macro file

Macros could be saved in a uniquely named file (say <expnam>.macroXX, with a history record noting the name of the history record in every .EXP file.

With that another routine would be needed to reconstruct all the commands used to build a .EXP file (or progress from a .Oxx file to another).

As with fixed atoms, mark atoms in a rigid body in some manner -- probably by adding an R in the last place, though CHL would prefer color.

1) need a lookup list of RB phase/atom

2) Modify ShowFixAtom? (in expgui) to look up atoms in that list

This interface will allow rigid bodies to be defined a number of ways, including from atoms in the .EXP file (providing a GUI interface to the GEOMETRY program), or from Cartesian coordinates or a Z-matrix. Once defined they can be visualized in DRAWxtl. The interface will allow a defined RB to be used as a constraint (mapped onto atoms in the .EXP file). A least-squares routine can be used to determine the setting angles and origin to best-fit the body to the atoms they will be mapped to. The RB and the atoms in the .EXP file can also be visualized together.

The interface will eventually allow refinement of rigid body parameters and likely turn on and off refinement of TLS parameters. Note that when rigid body parameters are refined, the appropriate atom parameters must be turned on.

Status: .EXP interface routines written, LS fit written (BHT); Mapping GUI written (CHL); GUI for defining RBs in progress (CHL)

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