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@Kvieta1990 Kvieta1990 commented Nov 7, 2025

Description of work

Following the implementation by Bob (@vondreele), the RMC interface can take the pdffit version of the G(r) function. This PR is to fix the issue with the implementation which seems to break the reciprocal space data part.

Several critical notes,

  • The STOG option is a legacy option and is no longer used.
  • The pdffit version of the F(Q) function is given the symbol of QF(Q) normalized in RMCProfile.
  • When PDFGET is selected as the data type, we don't need the > PDFGET keyword in the .dat file.

To test

For testing purpose, refer to the attached zip file.
GSASii_RMCProfile_Tutorial_1_Notes_Windows.zip

@Kvieta1990 Kvieta1990 self-assigned this Nov 7, 2025
@Kvieta1990 Kvieta1990 added bug Something isn't working ORNL Bug or need identified/requested by ORNL user/staff labels Nov 7, 2025
@Kvieta1990 Kvieta1990 requested a review from vondreele November 7, 2025 02:02
@briantoby briantoby merged commit 1df32ee into main Nov 7, 2025
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3 participants