NMRWish Built-In TCL Functions
modelXY: Non-linear least squares fitting of X/Y data pairs with monte carlo error analysis, according to a fitting function specified in TCL.

Non-Linear Least-Squares Optimization:
Optional flags:
Flag Argument Default Description
 -iseed seed 54321 Random Number Seed.
 -iter maxIt 500 Maximum Iterations.
 -maxf maxEv 500 Maximum Function Evaluations.
 -dig nDig 5 Number of Digits in Target.
 -tol relTol 1e-6 Relative Function Tolerance.
 -cf confid 0.90 Confidence Interval for Error.
 -verb Verbose Mode ON (Default).
 -noverb Verbose Mode Off.
 -silent Suppress Warning/Error Messages.
 -signal Allow interrupt via Control-C.
X/Y and Model Specification (Use -x/-y or -data)
 -x xList List of X Coords for Model.
 -y yList List of Y Coords for Model.
 -data specName Spectral Data for Y Coords of Model.
 -p pList List of Initial Values for Variables.
 -macro macName TCL Procedure Name for Model.
Optional User Flags:
 -a aList None List of Auxiliary Values.
 -pHi hiList Inf Upper Parameter Bound List.
 -pLo loList -Inf Lower Parameter Bound List.
 -noise nList 0.0 List of Noise Estimates for Y Coords.
 -yScale sFactor 1.0 Scale Factor for Y Coords.
 -gc guessCnt 1 Number of Monte Carlo Trials.
 -id fitID 0 An ID Number for this Analysis.
 -res No Proc returns residual, not function.
User-Defined Variables:
 -var vList Variable Name/Numerical Value Pairs.
 -str sList String Name/Text Value Pairs.
Spectral Variables (requires -data):
  quadSize X-Axis Complex Size (1 or 2).
  xSize X-Axis Size.
  ySize Y-Axis Size.
  zSize Z-Axis Size.
  aSize A-Axis Size.
  dimCount Dimension Count.
  fdata[FDATSIZE] Spectral Data Header Pointer.
General Variables:
  id (Input) ID Number for this Analysis.
  lsRes (Input) Current Least-Squares Residual.
  confid (Input) Confidence Interval, 0.0 to 1.0.
  reportFlag (Input) 1=Optimization is Finished.
  xList[xyCount] (Input) X-Coords for Model.
  dList[xyCount] (Input) Y-Coords from Original Data.
  qList[xyCount] (Input) Y-Coords from Monte Carlo Data.
  nList[xyCount] (Input) Corresponding Noise Values.
  eList[pCount] (Input) Monte Carlo Error Estimates.
  (Only When reportFlag = 1)
  pList[pCount] (Input) Current Model Parameters.
  (Optimal When reportFlag = 1)
  aList[aCount] (Input) Auxiliary values, if any.

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last updated: Jul 24, 2011 / Webmaster