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:
modelXY
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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