Enhance use of Quantum Coherence in fitting

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  * Current function:
    SQX = true -> Single Quantum coherence detected (just dwX)
    SQX = false -> Multiple Quantum coherence detected (dwH and dwX)
  * Desired function:
    * Accommodate the six different types of detection methods / quantum coherences (see Reference)
    * Use string QC = 'SQ' or QC = 'MQ' or QC = 'ZQ' or QC = 'DQ'
    * Use string 'AX' = '1H' or '13C' (for example)
    * This will affect what chemical shift differences are detected  
    * Then perform the calculations requried based on the QC specified (instead of just SQ or "not", which here implies MQ)
  Reference: Korzhnev, D. M., Neudecker, P., Mittermaier, A., Orekhov, V. Y., & Kay, L. E. (2005). Multiple-site exchange in proteins studied with a suite of six NMR relaxation dispersion experiments: an application to the folding of a Fyn SH3 domain mutant. Journal of the American Chemical Society, 127(44), 15602-11. doi: 10.1021/ja054550e.

Original issue reported on code.google.com by ian.klec...@gmail.com on 16 Jun 2011 at 1:22

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To program
 (1) "QC" should be considered a property of a Dataset and each Curve within
 (2) Find each use of "SQX" in dataset objects and curve objects (find "SQX" in all files is OK here, using "grep")
 (3) Example: replace "if( curve.SQX )" with "strcmpi(curve.QC, 'SQ')" to check for SQ
    Compares a *string* named "QC" with another string 'SQ'
 (4) Use "strcmpi(curve.QC, 'MQ')" for MQ

 This will be changed in MANY files
 Also look for "coherence" or "QC_String" using grep, since I listed this in comments

Original comment by ian.klec...@gmail.com on 16 Jun 2011 at 1:28

• Added labels: Priority-Low
• Removed labels: Priority-Medium

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Programming difficulty
 - Medium

Time required
 - Medium (5-10 hrs)

Original comment by ian.klec...@gmail.com on 16 Jun 2011 at 1:31