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Commit 40c8d444 authored by Marek Wiesner's avatar Marek Wiesner
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Fix unsorted indices of measured states and duplicate time points if possible

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README.md
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......@@ -3,17 +3,44 @@
This project aims to process Schittkowski's collection of dynamical systems for testing data fitting software.
See the [documentation](./doc/ds_test_problems.pdf) for more information.
**Remark:** Some of the original examples were modified:
**Remark:** Some of the original examples and models were modified:
* `PHA_DYN1`, `PHA_DYN3`, `PHA_DYN4`, `PHA_DYN5`, `PHA_DYN6`, `PHA_DYN7`, `PHA_REAC`: datasets contained measurement rows with negative time points, where all measurement values were weighted with zero. These lines were removed.
* `GLUCOSE2`: was classified as `differential algebraic equation` but should be `ordinary differential equation`.
* `GLUCOSE2`: was classified as `differential algebraic equation` but should be `ordinary differential equation`; The measured states were not sorted, and the last column was weighted with zero anyway. This column was removed, and consequently, the ordering was fixed.
* `PHARM_AP`: was classified as `ordinary differential equation` but should be `steady state equation`.
* `SS_TUBE`: was classified as `ordinary differential equation` but should be `partial differential equation`.
* `ENTERO`: typo in the initial value function
* `GAS_OIL`: typo in the initial value function
* `PHARMA`: typo in the initial value function
The original datasets are checked into this repository as `*.DAT_original`.
* `BRUSSEL1`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `CSTR_JY0`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `OREGO`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `NTA1`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and the fitting functions were reordered.
* `NTA2`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and the fitting functions were reordered.
* `ASS_CV1`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and the fitting functions were reordered.
* `TRANSUS1`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `TRANSUS2`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `SEIR`: The measured states were not sorted, and many columns were just weighted with zero. These columns were removed, and consequently, the ordering was fixed.
* `CONSREA`: Datasets contained duplicate time points. The corresponding measurements could be merged because one entry was always weighted with zero.
* `FOLDING1`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `FOLDING2`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `COAL2`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `COAL5`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `HOMPOLY`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `FRACTAK`: Datasets contained duplicate time points. The corresponding measurements could be merged because one entry was always weighted with zero; The last measurement entry, which caused the fitting function to be non-standard was weighted with zero and thus removed.
* `MOTION`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `NC_RHS`: Datasets contained duplicate first time point. The second measurement row however looked like it was accidentally added and thus removed.
* `OLIGO`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `ON_OFF3`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible; The last measurement entry, which caused the fitting function to be non-standard was weighted with zero and thus removed.
* `ON_OFF5`: The last measurement entry, which caused the fitting function to be non-standard was weighted with zero and thus removed.
* `ON_OFF6`: The last measurement entry, which caused the fitting function to be non-standard was weighted with zero and thus removed.
* `ON_OFF7`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible; The last measurement entry, which caused the fitting function to be non-standard was weighted with zero and thus removed.
* `OXENZ`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `POPUL`: Datasets contained duplicate time points. The corresponding measurements were merged into one data point. As there are many data points, the effect should be negligible.
* `SPRING`: Datasets contained a duplicate row. It was removed.
* `STIFF2`: Datasets contained duplicate rows. They were removed.
The original datasets and models are checked into this repository as `*.DAT_original` and `*.fun_original`.
This project defines CMake targets `PI-Problem-Database::MODEL_NAME`, where the valid values of `MODEL_NAME` are defined in the CMake Cache variable `PI-Problem-Database_Models`.
There are several options to use the library in your projects:
......
datasets/ASS_CV1.DAT
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......@@ -13,7 +13,7 @@ NEQU = 000
NODE = 0007
NCONC = 000
NTIME = 0015 0
NMEAS = 007
NMEAS = 004
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 03 0 0
......@@ -42,21 +42,21 @@ k4m 0.000000E+00 2.000000E+00 1.000000E+05
k6p 0.000000E+00 1.000000E-01 1.000000E+05
k6m 0.000000E+00 1.000000E-04 1.000000E+05
SCALE = 01
1.50000E+00 2.79448000E+01 1.00E+00 2.89791000E+01 1.00E+00 2.72803000E+01 1.00E+00 2.14094000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+01 9.97160000E+01 1.00E+00 1.01741700E+02 1.00E+00 7.70552000E+01 1.00E+00 3.59727000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E+01 1.34700000E+02 1.00E+00 1.33078800E+02 1.00E+00 9.21115000E+01 1.00E+00 3.27438000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+01 1.20147400E+02 1.00E+00 1.30485000E+02 1.00E+00 8.77680000E+01 1.00E+00 2.66613000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.00000E+01 1.40187600E+02 1.00E+00 1.56849000E+02 1.00E+00 8.22750000E+01 1.00E+00 2.31886000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 1.40187600E+02 1.00E+00 1.21286200E+02 1.00E+00 7.78992000E+01 1.00E+00 2.02117000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.05000E+02 1.20134000E+02 1.00E+00 0.00000000E+00 0.00E+00 5.30252000E+01 1.00E+00 9.54180000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.10000E+02 1.06128100E+02 1.00E+00 0.00000000E+00 0.00E+00 2.37728000E+01 1.00E+00 2.31780000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+02 1.11575600E+02 1.00E+00 1.06860000E+02 1.00E+00 1.70954000E+01 1.00E+00 1.82210000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.40000E+02 9.45606000E+01 1.00E+00 8.14845000E+01 1.00E+00 8.49410000E+00 1.00E+00 1.23260000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.38000E+03 7.98232000E+01 1.00E+00 9.76688000E+01 1.00E+00 5.25190000E+00 1.00E+00 6.96700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.74000E+03 7.05520000E+01 1.00E+00 0.00000000E+00 0.00E+00 4.01930000E+00 1.00E+00 4.28700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.82000E+03 4.46945000E+01 1.00E+00 5.22776000E+01 1.00E+00 2.84030000E+00 1.00E+00 8.84200000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.30000E+03 3.40836000E+01 1.00E+00 3.92283000E+01 1.00E+00 1.66130000E+00 1.00E+00 3.48300000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.32000E+03 3.07610000E+01 1.00E+00 3.52358000E+01 1.00E+00 2.14360000E+00 1.00E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.50000E+00 2.79448000E+01 1.00E+00 2.72803000E+01 1.00E+00 2.14094000E+01 1.00E+00 2.89791000E+01 1.00E+00
1.00000E+01 9.97160000E+01 1.00E+00 7.70552000E+01 1.00E+00 3.59727000E+01 1.00E+00 1.01741700E+02 1.00E+00
2.00000E+01 1.34700000E+02 1.00E+00 9.21115000E+01 1.00E+00 3.27438000E+01 1.00E+00 1.33078800E+02 1.00E+00
3.00000E+01 1.20147400E+02 1.00E+00 8.77680000E+01 1.00E+00 2.66613000E+01 1.00E+00 1.30485000E+02 1.00E+00
4.00000E+01 1.40187600E+02 1.00E+00 8.22750000E+01 1.00E+00 2.31886000E+01 1.00E+00 1.56849000E+02 1.00E+00
5.00000E+01 1.40187600E+02 1.00E+00 7.78992000E+01 1.00E+00 2.02117000E+01 1.00E+00 1.21286200E+02 1.00E+00
1.05000E+02 1.20134000E+02 1.00E+00 5.30252000E+01 1.00E+00 9.54180000E+00 1.00E+00 0.00000000E+00 0.00E+00
2.10000E+02 1.06128100E+02 1.00E+00 2.37728000E+01 1.00E+00 2.31780000E+00 1.00E+00 0.00000000E+00 0.00E+00
3.00000E+02 1.11575600E+02 1.00E+00 1.70954000E+01 1.00E+00 1.82210000E+00 1.00E+00 1.06860000E+02 1.00E+00
5.40000E+02 9.45606000E+01 1.00E+00 8.49410000E+00 1.00E+00 1.23260000E+00 1.00E+00 8.14845000E+01 1.00E+00
1.38000E+03 7.98232000E+01 1.00E+00 5.25190000E+00 1.00E+00 6.96700000E-01 1.00E+00 9.76688000E+01 1.00E+00
1.74000E+03 7.05520000E+01 1.00E+00 4.01930000E+00 1.00E+00 4.28700000E-01 1.00E+00 0.00000000E+00 0.00E+00
2.82000E+03 4.46945000E+01 1.00E+00 2.84030000E+00 1.00E+00 8.84200000E-01 1.00E+00 5.22776000E+01 1.00E+00
3.30000E+03 3.40836000E+01 1.00E+00 1.66130000E+00 1.00E+00 3.48300000E-01 1.00E+00 3.92283000E+01 1.00E+00
4.32000E+03 3.07610000E+01 1.00E+00 2.14360000E+00 1.00E+00 0.00000000E+00 1.00E+00 3.52358000E+01 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
......
datasets/ASS_CV1.DAT_original 0 → 100644
+ 83
− 0
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problems\ASS_CV1
ASS_CV1 4
Association curves
Demo
Schittkowski
Experimental
Null
Null
t
NPAR = 011 0 011
NRES = 000
NEQU = 000
NODE = 0007
NCONC = 000
NTIME = 0015 0
NMEAS = 007
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 03 0 0
OPTP1 = 00350 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-05
OPTE2 = 1.0000E-02
OPTE3 = 1.0000E+02
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 00
ODEP4 = 00007
ODEE1 = 1.0000E-08
ODEE2 = 1.0000E-09
ODEE3 = 1.0000E-04
r0 0.000000E+00 1.500000E+02 1.000000E+05
r1 0.000000E+00 5.000000E+01 1.000000E+05
a 0.000000E+00 5.000000E-02 1.000000E+05
k1p 0.000000E+00 2.000000E-01 1.000000E+05
k1m 0.000000E+00 1.000000E-02 1.000000E+05
k2p 0.000000E+00 5.000000E-01 1.000000E+05
k2m 0.000000E+00 1.000000E-01 1.000000E+05
k4p 0.000000E+00 2.000000E+00 1.000000E+05
k4m 0.000000E+00 2.000000E+00 1.000000E+05
k6p 0.000000E+00 1.000000E-01 1.000000E+05
k6m 0.000000E+00 1.000000E-04 1.000000E+05
SCALE = 01
1.50000E+00 2.79448000E+01 1.00E+00 2.89791000E+01 1.00E+00 2.72803000E+01 1.00E+00 2.14094000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+01 9.97160000E+01 1.00E+00 1.01741700E+02 1.00E+00 7.70552000E+01 1.00E+00 3.59727000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E+01 1.34700000E+02 1.00E+00 1.33078800E+02 1.00E+00 9.21115000E+01 1.00E+00 3.27438000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+01 1.20147400E+02 1.00E+00 1.30485000E+02 1.00E+00 8.77680000E+01 1.00E+00 2.66613000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.00000E+01 1.40187600E+02 1.00E+00 1.56849000E+02 1.00E+00 8.22750000E+01 1.00E+00 2.31886000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 1.40187600E+02 1.00E+00 1.21286200E+02 1.00E+00 7.78992000E+01 1.00E+00 2.02117000E+01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.05000E+02 1.20134000E+02 1.00E+00 0.00000000E+00 0.00E+00 5.30252000E+01 1.00E+00 9.54180000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.10000E+02 1.06128100E+02 1.00E+00 0.00000000E+00 0.00E+00 2.37728000E+01 1.00E+00 2.31780000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+02 1.11575600E+02 1.00E+00 1.06860000E+02 1.00E+00 1.70954000E+01 1.00E+00 1.82210000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.40000E+02 9.45606000E+01 1.00E+00 8.14845000E+01 1.00E+00 8.49410000E+00 1.00E+00 1.23260000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.38000E+03 7.98232000E+01 1.00E+00 9.76688000E+01 1.00E+00 5.25190000E+00 1.00E+00 6.96700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.74000E+03 7.05520000E+01 1.00E+00 0.00000000E+00 0.00E+00 4.01930000E+00 1.00E+00 4.28700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.82000E+03 4.46945000E+01 1.00E+00 5.22776000E+01 1.00E+00 2.84030000E+00 1.00E+00 8.84200000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.30000E+03 3.40836000E+01 1.00E+00 3.92283000E+01 1.00E+00 1.66130000E+00 1.00E+00 3.48300000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.32000E+03 3.07610000E+01 1.00E+00 3.52358000E+01 1.00E+00 2.14360000E+00 1.00E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
y1(t)
y7(t)
y3(t)
y5(t)
y2(t)
y4(t)
y6(t)
"Starting values:
1.50E+02
5.00E+01
5.00E-02
2.00E-01
1.00E-02
5.00E-01
1.00E-01
2.00E+00
2.00E+00
1.00E-01
1.00E-04"
datasets/BRUSSEL1.DAT
+ 16
− 16
View file @ 40c8d444
......@@ -13,7 +13,7 @@ NEQU = 000
NODE = 0006
NCONC = 000
NTIME = 0015 0
NMEAS = 006
NMEAS = 002
NPLOT = 0050
NOUT = 0
METHOD= 01 000 2 01 0 0
......@@ -35,21 +35,21 @@ k2 0.000000E+00 5.000000E+00 1.000000E+05
k3 0.000000E+00 5.000000E+00 1.000000E+05
k4 0.000000E+00 5.000000E+00 1.000000E+05
SCALE = 00
1.00000E-01 1.28845657E-01 1.00E+00 1.31707123E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E-01 1.95383012E-01 1.00E+00 4.53176702E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 2.84126819E-01 1.00E+00 1.84568178E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.00000E-01 2.92881949E-01 1.00E+00 3.03127054E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+00 2.85711709E-01 1.00E+00 4.13258148E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.50000E+00 2.03468903E-01 1.00E+00 5.67439776E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E+00 1.41399305E-01 1.00E+00 7.15667685E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+00 6.49589464E-02 1.00E+00 8.09818410E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.00000E+00 2.37065931E-02 1.00E+00 8.36941334E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+00 9.59344728E-03 1.00E+00 8.62840833E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.00000E+00 3.47941602E-03 1.00E+00 8.51262819E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.00000E+00 1.28871234E-03 1.00E+00 8.67520269E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.00000E+00 4.75674651E-04 1.00E+00 8.93487527E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.00000E+00 1.76601372E-04 1.00E+00 9.05548878E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+01 6.22273585E-05 1.00E+00 8.89925723E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E-01 1.28845657E-01 1.00E+00 1.31707123E-02 1.00E+00
2.00000E-01 1.95383012E-01 1.00E+00 4.53176702E-02 1.00E+00
5.00000E-01 2.84126819E-01 1.00E+00 1.84568178E-01 1.00E+00
7.00000E-01 2.92881949E-01 1.00E+00 3.03127054E-01 1.00E+00
1.00000E+00 2.85711709E-01 1.00E+00 4.13258148E-01 1.00E+00
1.50000E+00 2.03468903E-01 1.00E+00 5.67439776E-01 1.00E+00
2.00000E+00 1.41399305E-01 1.00E+00 7.15667685E-01 1.00E+00
3.00000E+00 6.49589464E-02 1.00E+00 8.09818410E-01 1.00E+00
4.00000E+00 2.37065931E-02 1.00E+00 8.36941334E-01 1.00E+00
5.00000E+00 9.59344728E-03 1.00E+00 8.62840833E-01 1.00E+00
6.00000E+00 3.47941602E-03 1.00E+00 8.51262819E-01 1.00E+00
7.00000E+00 1.28871234E-03 1.00E+00 8.67520269E-01 1.00E+00
8.00000E+00 4.75674651E-04 1.00E+00 8.93487527E-01 1.00E+00
9.00000E+00 1.76601372E-04 1.00E+00 9.05548878E-01 1.00E+00
1.00000E+01 6.22273585E-05 1.00E+00 8.89925723E-01 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
......
datasets/BRUSSEL1.DAT_original 0 → 100644
+ 76
− 0
View file @ 40c8d444
problems\BRUSSEL1
BRUSSEL1 4
Multi-molecular reaction (Brusselator)
Demo
Schittkowski
Simulation (5% error)
Null
Null
t
NPAR = 004 0 004
NRES = 000
NEQU = 000
NODE = 0006
NCONC = 000
NTIME = 0015 0
NMEAS = 006
NPLOT = 0050
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 00100 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-09
OPTE2 = 1.0000E-02
OPTE3 = 2.0000E+00
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 06
ODEP4 = 00006
ODEE1 = 1.0000E-07
ODEE2 = 1.0000E-07
ODEE3 = 1.0000E-04
k1 0.000000E+00 5.000000E+00 1.000000E+05
k2 0.000000E+00 5.000000E+00 1.000000E+05
k3 0.000000E+00 5.000000E+00 1.000000E+05
k4 0.000000E+00 5.000000E+00 1.000000E+05
SCALE = 00
1.00000E-01 1.28845657E-01 1.00E+00 1.31707123E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E-01 1.95383012E-01 1.00E+00 4.53176702E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 2.84126819E-01 1.00E+00 1.84568178E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.00000E-01 2.92881949E-01 1.00E+00 3.03127054E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+00 2.85711709E-01 1.00E+00 4.13258148E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.50000E+00 2.03468903E-01 1.00E+00 5.67439776E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.00000E+00 1.41399305E-01 1.00E+00 7.15667685E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.00000E+00 6.49589464E-02 1.00E+00 8.09818410E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.00000E+00 2.37065931E-02 1.00E+00 8.36941334E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+00 9.59344728E-03 1.00E+00 8.62840833E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.00000E+00 3.47941602E-03 1.00E+00 8.51262819E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.00000E+00 1.28871234E-03 1.00E+00 8.67520269E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.00000E+00 4.75674651E-04 1.00E+00 8.93487527E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.00000E+00 1.76601372E-04 1.00E+00 9.05548878E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+01 6.22273585E-05 1.00E+00 8.89925723E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
X(t)
Y(t)
A(t)
B(t)
D(t)
E(t)
"Lefever R., Nicolis G. (1971): Chemical instabilities and sustained oscillations, Journal of Theoretical Biology, Vol. 30, 267-284
Exact solution:
1.00E+00
1.00E+00
1.00E+00
1.00E+00
Starting values:
5.00E+00
5.00E+00
5.00E+00
5.00E+00"
datasets/COAL2.DAT
+ 2
− 3
View file @ 40c8d444
......@@ -12,7 +12,7 @@ NRES = 000
NEQU = 000
NODE = 0003
NCONC = 000
NTIME = 0086 0
NTIME = 0085 0
NMEAS = 004
NPLOT = 0150
NOUT = 0
......@@ -97,8 +97,7 @@ SCALE = 01
9.21180E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.14400000E-01 1.00E+00
9.21560E+02 1.85200000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.25000E+02 0.00000000E+00 0.00E+00 1.29500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.00400000E-01 1.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 9.10500000E-02 1.00E+00 0.00000000E+00 0.00E+00
9.40720E+02 2.56800000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.42350E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.85100000E-01 1.00E+00
9.48780E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.35700000E-01 1.00E+00 0.00000000E+00 0.00E+00
......
datasets/COAL2.DAT_original 0 → 100644
+ 156
− 0
View file @ 40c8d444
problems\COAL2
COAL2 4
Coal pyrolysis, concurrent reactions including CO, CO2, CH4, H2
Demo
Schittkowski
Experimental
Null
Null
T
NPAR = 011 0 011
NRES = 000
NEQU = 000
NODE = 0003
NCONC = 000
NTIME = 0086 0
NMEAS = 004
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 03 0 0
OPTP1 = 00200 005
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-04
OPTE2 = 1.0000E-02
OPTE3 = 2.0000E+00
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 00
ODEP4 = 00003
ODEE1 = 1.0000E-08
ODEE2 = 1.0000E-08
ODEE3 = 1.0000E-02
alphaCO2 -1.00000E+03 -1.00000E+01 1.000000E+05
betaCO2 -1.00000E+03 1.000000E+00 1.000000E+05
alphaCO -1.00000E+03 -2.00000E+01 1.000000E+05
betaCO -1.00000E+03 2.000000E+00 1.000000E+05
alphaCH4 -1.00000E+03 -3.00000E+01 1.000000E+05
betaCH4 -1.00000E+03 3.000000E+00 1.000000E+05
alphaH2 -1.00000E+03 -4.00000E+01 1.000000E+05
betaH2 -1.00000E+03 4.000000E+00 1.000000E+05
C0 0.000000E+00 1.000000E+02 1.000000E+05
H0 0.000000E+00 5.000000E+02 1.000000E+05
O0 0.000000E+00 1.000000E+01 1.000000E+05
SCALE = 01
5.25000E+02 0.00000000E+00 0.00E+00 1.05000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.73170E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 3.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00
5.75000E+02 0.00000000E+00 0.00E+00 1.81000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.96470E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.00000000E-03 1.00E+00
5.97560E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 3.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00
6.04170E+02 0.00000000E+00 0.00E+00 3.33000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.20830E+02 0.00000000E+00 0.00E+00 5.33000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.21950E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 5.20000000E-03 1.00E+00 0.00000000E+00 0.00E+00
6.22160E+02 5.70000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.22350E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.70000000E-03 1.00E+00
6.45830E+02 0.00000000E+00 0.00E+00 6.19000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.46340E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 6.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00
6.50590E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 6.10000000E-03 1.00E+00
6.50900E+02 6.80000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.66670E+02 0.00000000E+00 0.00E+00 1.16200000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.70060E+02 6.80000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.70730E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00
6.71760E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.01000000E-02 1.00E+00
6.87500E+02 0.00000000E+00 0.00E+00 1.59000000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.96410E+02 8.00000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.97650E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.97000000E-02 1.00E+00
7.00000E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.87000000E-02 1.00E+00 0.00000000E+00 0.00E+00
7.20830E+02 0.00000000E+00 0.00E+00 1.98100000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.25150E+02 9.10000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.25880E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 5.53000000E-02 1.00E+00
7.45830E+02 0.00000000E+00 0.00E+00 2.12400000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.48780E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.22000000E-02 1.00E+00 0.00000000E+00 0.00E+00
7.49100E+02 1.59000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.49410E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 5.26000000E-02 1.00E+00
7.68240E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.49700000E-01 1.00E+00
7.75000E+02 0.00000000E+00 0.00E+00 1.78100000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.82930E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.74000000E-02 1.00E+00 0.00000000E+00 0.00E+00
7.89580E+02 0.00000000E+00 0.00E+00 1.43800000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.91760E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.83400000E-01 1.00E+00
8.01800E+02 2.73000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.02440E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.70000000E-02 1.00E+00 0.00000000E+00 0.00E+00
8.20000E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.25200000E-01 1.00E+00
8.20830E+02 0.00000000E+00 0.00E+00 1.06700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.23350E+02 6.25000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.31710E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00
8.41180E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.52100000E-01 1.00E+00
8.45830E+02 0.00000000E+00 0.00E+00 1.03800000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.47310E+02 7.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.53660E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00
8.69410E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.37300000E-01 1.00E+00
8.70830E+02 0.00000000E+00 0.00E+00 1.16300000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.73650E+02 1.25000000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.80490E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00
8.88240E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.27900000E-01 1.00E+00
8.89580E+02 0.00000000E+00 0.00E+00 1.30500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.95210E+02 1.65900000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.04880E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.91000000E-02 1.00E+00 0.00000000E+00 0.00E+00
9.21180E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.14400000E-01 1.00E+00
9.21560E+02 1.85200000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.25000E+02 0.00000000E+00 0.00E+00 1.29500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.00400000E-01 1.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00
9.40720E+02 2.56800000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.42350E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.85100000E-01 1.00E+00
9.48780E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.35700000E-01 1.00E+00 0.00000000E+00 0.00E+00
9.54170E+02 0.00000000E+00 0.00E+00 1.02900000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.64670E+02 2.95500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.65880E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.84000000E-01 1.00E+00
9.75000E+02 0.00000000E+00 0.00E+00 8.95000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.78050E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.40000000E-01 1.00E+00 0.00000000E+00 0.00E+00
9.92680E+02 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.71300000E-01 1.00E+00 0.00000000E+00 0.00E+00
9.93410E+02 3.84100000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.01765E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.45600000E-01 1.00E+00
1.02455E+03 4.40900000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.02683E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.63500000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.03750E+03 0.00000000E+00 0.00E+00 3.33000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.04375E+03 0.00000000E+00 0.00E+00 2.86000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.06471E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 9.30000000E-02 1.00E+00
1.07246E+03 4.59100000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.07964E+03 4.29500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.08537E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.02600000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.11647E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 4.72000000E-02 1.00E+00
1.12275E+03 3.13600000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.13333E+03 0.00000000E+00 0.00E+00 3.80000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.13902E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 6.35000000E-02 1.00E+00 0.00000000E+00 0.00E+00
1.16823E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.74000000E-02 1.00E+00
1.17305E+03 2.36400000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.17917E+03 0.00000000E+00 0.00E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.19268E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 3.22000000E-02 1.00E+00 0.00000000E+00 0.00E+00
1.21529E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.30000000E-03 1.00E+00
1.24146E+03 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 5.20000000E-03 1.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 001
3.830000E+02
H2(T)
CO2(T)
CO(T)
CH4(T)
"Schenk J.L., Staudinger G. (1989): Computer model of pyrolysis for large coal particles, in: Proceedings of the International Conference of Coal Science, Tokyo
Lohmann T.W. (1997): Modellierung und Identifizierung der Reaktionskinetik der Kohlepyrolyse, Fortschritt-Berichte VDI, Reihe 3, No. 499, VDI, D""usseldorf
Starting values:
-1.00E+01
1.00E+00
-2.00E+01
2.00E+00
-3.00E+01
3.00E+00
-4.00E+01
4.00E+00
1.00E+02
5.00E+02
1.00E+01"
datasets/COAL5.DAT
+ 2
− 3
View file @ 40c8d444
......@@ -12,7 +12,7 @@ NRES = 000
NEQU = 000
NODE = 0002
NCONC = 000
NTIME = 0023 0
NTIME = 0022 0
NMEAS = 003
NPLOT = 0150
NOUT = 0
......@@ -50,8 +50,7 @@ SCALE = 01
8.53660E+02 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.80490E+02 7.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.04880E+02 7.91000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 1.00400000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 4.58700000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.48780E+02 1.35700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.78050E+02 1.40000000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.92680E+02 1.71300000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
......
datasets/COAL5.DAT_original 0 → 100644
+ 82
− 0
View file @ 40c8d444
problems\COAL5
COAL5 4
Coal pyrolysis, two parallel CO reactions
Demo
Schittkowski
Experimental
Null
Null
T
NPAR = 006 0 006
NRES = 000
NEQU = 000
NODE = 0002
NCONC = 000
NTIME = 0023 0
NMEAS = 003
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 00100 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-10
OPTE2 = 1.0000E-04
OPTE3 = 2.0000E+00
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 07
ODEP4 = 00002
ODEE1 = 1.0000E-06
ODEE2 = 1.0000E-06
ODEE3 = 1.0000E+00
CO1_inf 0.000000E+00 3.000000E+01 1.000000E+05
alphaCO1 -1.00000E+03 -1.50000E+01 1.000000E+05
betaCO1 -1.00000E+03 4.000000E-01 1.000000E+05
CO2_inf 0.000000E+00 2.500000E+01 1.000000E+05
alphaCO2 -1.00000E+03 -3.00000E+01 1.000000E+05
betaCO2 -1.00000E+03 -3.00000E+00 1.000000E+05
SCALE = 01
5.73170E+02 3.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.97560E+02 3.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.21950E+02 5.20000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.46340E+02 6.50000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
6.70730E+02 1.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.00000E+02 2.87000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.48780E+02 7.22000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.82930E+02 7.74000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.02440E+02 7.70000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.31710E+02 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.53660E+02 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.80490E+02 7.61000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.04880E+02 7.91000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 8.17000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.34150E+02 1.00400000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.48780E+02 1.35700000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.78050E+02 1.40000000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
9.92680E+02 1.71300000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.02683E+03 1.63500000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.08537E+03 1.02600000E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.13902E+03 6.35000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.19268E+03 3.22000000E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
1.24146E+03 5.20000000E-03 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 001
3.830000E+02
d/dT CO1(T)+CO2(T)
CO1(T)
CO2(T)
"Schenk J.L., Staudinger G. (1989): Computer model of pyrolysis for large coal particles, in: Proceedings of the International Conference of Coal Science, Tokyo
Lohmann T.W. (1997): Modellierung und Identifizierung der Reaktionskinetik der Kohlepyrolyse, Fortschritt-Berichte VDI, Reihe 3, No. 499, VDI, D""usseldorf
Starting values:
3.00E+01
-1.50E+01
4.00E-01
2.50E+01
-3.00E+01
-3.00E+00"
datasets/CONSREA.DAT
+ 2
− 3
View file @ 40c8d444
......@@ -12,7 +12,7 @@ NRES = 000
NEQU = 000
NODE = 0012
NCONC = 000
NTIME = 0016 0
NTIME = 0015 0
NMEAS = 004
NPLOT = 0150
NOUT = 0
......@@ -47,8 +47,7 @@ SCALE = 00
9.49000E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 4.28583937E-01 1.00E+00
1.77100E+01 3.89265899E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.09100E+01 0.00000000E+00 0.00E+00 4.36671491E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.15435584E-01 1.00E+00
5.00000E+01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 9.95429714E-02 1.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 9.95429714E-02 1.00E+00 1.15435584E-01 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
......
datasets/CONSREA.DAT_original 0 → 100644
+ 69
− 0
View file @ 40c8d444
problems\CONSREA
CONSREA 4
Consecutive reactions with variable orders from combustion chemistry (optimized design)
Demo
Schittkowski
Simulation (5% error)
Null
Null
t
NPAR = 002 0 002
NRES = 000
NEQU = 000
NODE = 0012
NCONC = 000
NTIME = 0016 0
NMEAS = 004
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 00100 005
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-08
OPTE2 = 1.0000E-02
OPTE3 = 2.0000E+00
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 06
ODEP4 = 00012
ODEE1 = 1.0000E-07
ODEE2 = 1.0000E-07
ODEE3 = 1.0000E-04
theta1 0.000000E+00 1.000000E+00 1.000000E+05
theta2 0.000000E+00 1.000000E+00 1.000000E+05
SCALE = 00
3.60000E-01 0.00000000E+00 0.00E+00 1.91662397E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
4.00000E-01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 2.25192753E-01 1.00E+00
5.40000E-01 2.82696062E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.50000E-01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 3.30609140E-01 1.00E+00 0.00000000E+00 0.00E+00
2.57000E+00 0.00000000E+00 0.00E+00 4.80451398E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.93000E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 5.54491111E-01 1.00E+00
3.13000E+00 5.82465837E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
3.15000E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 7.02670052E-01 1.00E+00 0.00000000E+00 0.00E+00
7.48000E+00 3.10865705E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
7.49000E+00 0.00000000E+00 0.00E+00 2.81964109E-01 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
8.57000E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 4.45404884E-01 1.00E+00 0.00000000E+00 0.00E+00
9.49000E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 4.28583937E-01 1.00E+00
1.77100E+01 3.89265899E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
2.09100E+01 0.00000000E+00 0.00E+00 4.36671491E-02 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 1.15435584E-01 1.00E+00
5.00000E+01 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00 9.95429714E-02 1.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
B1(t)
B2(t)
B3(t)
B4(t)
"Atkinson A.C., Bogacka B. (2002): Compound and other optimum designs for systems of non-linear differential equations arising in chemical kinetics, Chemometrics and Intelligent Laboratory Systems, Vol. 61,17 - 33
Exact solution:
7.00E-01
2.00E-01
Starting values:
1.00E+00
1.00E+00"
datasets/CSTR_JY0.DAT
+ 307
− 307
View file @ 40c8d444
This diff is collapsed.
datasets/CSTR_JY0.DAT_original 0 → 100644
+ 360
− 0
View file @ 40c8d444
This diff is collapsed.
datasets/FOLDING1.DAT
+ 4
− 7
View file @ 40c8d444
......@@ -12,7 +12,7 @@ NRES = 000
NEQU = 000
NODE = 0004
NCONC = 000
NTIME = 0069 0
NTIME = 0066 0
NMEAS = 001
NPLOT = 0050
NOUT = 0
......@@ -58,14 +58,11 @@ SCALE = 00
1.30000E-01 5.75000000E-01 1.00E+00
1.40000E-01 5.82000000E-01 1.00E+00
1.60000E-01 6.20000000E-01 1.00E+00
1.80000E-01 6.58000000E-01 1.00E+00
1.80000E-01 6.59000000E-01 1.00E+00
1.80000E-01 6.58500000E-01 1.00E+00
2.00000E-01 6.96000000E-01 1.00E+00
2.25000E-01 6.91000000E-01 1.00E+00
2.25000E-01 7.03000000E-01 1.00E+00
2.25000E-01 6.99000000E-01 1.00E+00
2.50000E-01 7.22000000E-01 1.00E+00
2.75000E-01 7.48000000E-01 1.00E+00
2.75000E-01 7.40000000E-01 1.00E+00
2.75000E-01 7.44000000E-01 1.00E+00
3.00000E-01 7.48000000E-01 1.00E+00
3.38000E-01 7.49000000E-01 1.00E+00
3.50000E-01 7.50000000E-01 1.00E+00
......
datasets/FOLDING1.DAT_original 0 → 100644
+ 127
− 0
View file @ 40c8d444
problems\FOLDING1
FOLDING1 4
Unfolding and refolding of ribonuclease T1
Demo
Schittkowski
Experimental
Null
Null
t
NPAR = 007 0 007
NRES = 000
NEQU = 000
NODE = 0004
NCONC = 000
NTIME = 0069 0
NMEAS = 001
NPLOT = 0050
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 00100 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-09
OPTE2 = 1.0000E-02
OPTE3 = 1.0000E+02
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 05
ODEP4 = 00004
ODEE1 = 1.0000E-06
ODEE2 = 1.0000E-06
ODEE3 = 1.0000E-03
k12 1.000000E-03 1.000000E-02 3.000000E-02
k21 1.000000E-02 1.000000E-02 1.000000E-01
k23 0.000000E+00 1.000000E+00 1.000000E+06
k32 5.000000E-01 1.000000E+00 5.000000E+00
k43 3.000000E+01 5.000000E+01 1.000000E+05
c1 5.000000E-01 1.000000E+00 2.000000E+00
c2 1.000000E-02 5.000000E-01 1.000000E+00
SCALE = 00
2.30000E-02 2.45000000E-01 1.00E+00
2.60000E-02 2.65000000E-01 1.00E+00
3.20000E-02 2.78000000E-01 1.00E+00
3.50000E-02 2.95000000E-01 1.00E+00
4.00000E-02 3.00000000E-01 1.00E+00
4.50000E-02 3.48000000E-01 1.00E+00
5.00000E-02 3.60000000E-01 1.00E+00
5.50000E-02 3.69000000E-01 1.00E+00
6.00000E-02 3.73000000E-01 1.00E+00
6.50000E-02 4.26000000E-01 1.00E+00
7.00000E-02 4.29000000E-01 1.00E+00
7.50000E-02 4.50000000E-01 1.00E+00
8.00000E-02 4.65000000E-01 1.00E+00
9.00000E-02 5.10000000E-01 1.00E+00
1.00000E-01 5.35000000E-01 1.00E+00
1.10000E-01 5.69000000E-01 1.00E+00
1.20000E-01 5.55000000E-01 1.00E+00
1.30000E-01 5.75000000E-01 1.00E+00
1.40000E-01 5.82000000E-01 1.00E+00
1.60000E-01 6.20000000E-01 1.00E+00
1.80000E-01 6.58000000E-01 1.00E+00
1.80000E-01 6.59000000E-01 1.00E+00
2.00000E-01 6.96000000E-01 1.00E+00
2.25000E-01 6.91000000E-01 1.00E+00
2.25000E-01 7.03000000E-01 1.00E+00
2.50000E-01 7.22000000E-01 1.00E+00
2.75000E-01 7.48000000E-01 1.00E+00
2.75000E-01 7.40000000E-01 1.00E+00
3.00000E-01 7.48000000E-01 1.00E+00
3.38000E-01 7.49000000E-01 1.00E+00
3.50000E-01 7.50000000E-01 1.00E+00
3.75000E-01 7.50000000E-01 1.00E+00
4.00000E-01 7.42000000E-01 1.00E+00
4.50000E-01 7.39000000E-01 1.00E+00
5.00000E-01 6.99000000E-01 1.00E+00
6.00000E-01 6.87000000E-01 1.00E+00
7.00000E-01 7.02000000E-01 1.00E+00
8.00000E-01 6.45000000E-01 1.00E+00
9.00000E-01 6.34000000E-01 1.00E+00
1.00000E+00 6.40000000E-01 1.00E+00
1.20000E+00 6.03000000E-01 1.00E+00
1.40000E+00 5.81000000E-01 1.00E+00
1.60000E+00 5.68000000E-01 1.00E+00
1.80000E+00 5.23000000E-01 1.00E+00
2.00000E+00 4.99000000E-01 1.00E+00
2.25000E+00 4.98000000E-01 1.00E+00
2.50000E+00 5.03000000E-01 1.00E+00
3.00000E+00 4.83000000E-01 1.00E+00
3.50000E+00 4.42000000E-01 1.00E+00
4.50000E+00 4.27000000E-01 1.00E+00
5.00000E+00 4.27000000E-01 1.00E+00
6.00000E+00 3.94000000E-01 1.00E+00
7.00000E+00 3.76000000E-01 1.00E+00
8.00000E+00 3.69000000E-01 1.00E+00
9.00000E+00 3.30000000E-01 1.00E+00
1.00000E+01 3.29000000E-01 1.00E+00
1.20000E+01 2.71000000E-01 1.00E+00
1.40000E+01 2.41000000E-01 1.00E+00
1.70000E+01 2.30000000E-01 1.00E+00
2.00000E+01 1.72000000E-01 1.00E+00
2.40000E+01 1.34000000E-01 1.00E+00
3.00000E+01 1.03000000E-01 1.00E+00
4.00000E+01 9.00000000E-02 1.00E+00
6.00000E+01 4.90000000E-02 1.00E+00
7.50000E+01 4.50000000E-02 1.00E+00
9.00000E+01 4.00000000E-02 1.00E+00
1.20000E+02 3.40000000E-02 1.00E+00
1.50000E+02 3.00000000E-02 1.00E+00
1.80000E+02 3.40000000E-02 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
c1*Ucc(t)+c2*Uct(t)
"Odefey C., Mayr L.M., Schmid F.X. (1995): Non-prolyl cis-trans peptide bond isomerization as a rate-determining step in protein unfolding and refolding, Journal on Molecular Biology, Vol. 245, 69-78
Mayr L.M., Odefey C., Schutkowski M., Schmid F.X. (1996): Kinetic analysis of the unfolding and refolding of ribonuclease T1 by a stopped-flow double-mixing technique, Biochemistry, Vol. 35, 5550-5561
Starting values:
1.00E-02
1.00E-02
1.00E+00
1.00E+00
5.00E+01
1.00E+00
5.00E-01"
datasets/FOLDING2.DAT
+ 2
− 4
View file @ 40c8d444
......@@ -12,7 +12,7 @@ NRES = 000
NEQU = 000
NODE = 0004
NCONC = 000
NTIME = 0072 0
NTIME = 0070 0
NMEAS = 001
NPLOT = 0050
NOUT = 0
......@@ -44,9 +44,7 @@ SCALE = 01
3.50000E-02 7.00000000E-01 1.00E+00
4.00000E-02 6.90000000E-01 1.00E+00
4.50000E-02 7.40000000E-01 1.00E+00
5.00000E-02 7.40000000E-01 1.00E+00
5.00000E-02 7.80000000E-01 1.00E+00
5.00000E-02 7.80000000E-01 1.00E+00
5.00000E-02 7.67000000E-01 1.00E+00
5.50000E-02 7.60000000E-01 1.00E+00
6.00000E-02 7.40000000E-01 1.00E+00
6.50000E-02 7.90000000E-01 1.00E+00
......
datasets/FOLDING2.DAT_original 0 → 100644
+ 128
− 0
View file @ 40c8d444
problems\FOLDING2
FOLDING2 4
Unfolding and refolding of ribonuclease T1
Demo
Schittkowski
Experimental
Null
Null
t
NPAR = 006 0 006
NRES = 000
NEQU = 000
NODE = 0004
NCONC = 000
NTIME = 0072 0
NMEAS = 001
NPLOT = 0050
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 00200 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-09
OPTE2 = 1.0000E-02
OPTE3 = 1.0000E+02
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 06
ODEP4 = 00004
ODEE1 = 1.0000E-06
ODEE2 = 1.0000E-06
ODEE3 = 1.0000E-03
k12 0.000000E+00 5.000000E-03 1.000000E+01
k21 0.000000E+00 5.000000E-02 1.000000E+03
k32 0.000000E+00 1.000000E+00 1.000000E+03
k43 0.000000E+00 1.000000E+01 1.000000E+03
c1 0.000000E+00 5.000000E-01 1.000000E+03
c2 0.000000E+00 5.000000E-01 1.000000E+03
SCALE = 01
2.00000E-02 5.60000000E-01 1.00E+00
2.50000E-02 5.70000000E-01 1.00E+00
2.60000E-02 6.30000000E-01 1.00E+00
3.00000E-02 6.50000000E-01 1.00E+00
3.50000E-02 7.00000000E-01 1.00E+00
4.00000E-02 6.90000000E-01 1.00E+00
4.50000E-02 7.40000000E-01 1.00E+00
5.00000E-02 7.40000000E-01 1.00E+00
5.00000E-02 7.80000000E-01 1.00E+00
5.00000E-02 7.80000000E-01 1.00E+00
5.50000E-02 7.60000000E-01 1.00E+00
6.00000E-02 7.40000000E-01 1.00E+00
6.50000E-02 7.90000000E-01 1.00E+00
7.00000E-02 7.60000000E-01 1.00E+00
7.50000E-02 7.80000000E-01 1.00E+00
8.00000E-02 7.80000000E-01 1.00E+00
8.50000E-02 7.40000000E-01 1.00E+00
9.00000E-02 7.90000000E-01 1.00E+00
9.50000E-02 8.60000000E-01 1.00E+00
1.00000E-01 7.70000000E-01 1.00E+00
1.05000E-01 7.90000000E-01 1.00E+00
1.10000E-01 7.60000000E-01 1.00E+00
1.20000E-01 8.10000000E-01 1.00E+00
1.33000E-01 7.80000000E-01 1.00E+00
1.50000E-01 7.70000000E-01 1.00E+00
1.75000E-01 7.70000000E-01 1.00E+00
2.00000E-01 7.40000000E-01 1.00E+00
2.25000E-01 7.50000000E-01 1.00E+00
2.50000E-01 7.20000000E-01 1.00E+00
2.75000E-01 7.00000000E-01 1.00E+00
3.00000E-01 7.00000000E-01 1.00E+00
3.50000E-01 6.80000000E-01 1.00E+00
4.00000E-01 6.90000000E-01 1.00E+00
4.50000E-01 6.60000000E-01 1.00E+00
5.00000E-01 6.60000000E-01 1.00E+00
5.50000E-01 6.10000000E-01 1.00E+00
6.00000E-01 6.30000000E-01 1.00E+00
6.50000E-01 6.20000000E-01 1.00E+00
7.00000E-01 6.30000000E-01 1.00E+00
7.50000E-01 6.10000000E-01 1.00E+00
8.00000E-01 6.20000000E-01 1.00E+00
8.50000E-01 5.70000000E-01 1.00E+00
9.00000E-01 5.70000000E-01 1.00E+00
9.50000E-01 5.70000000E-01 1.00E+00
1.00000E+00 5.70000000E-01 1.00E+00
1.10000E+00 5.20000000E-01 1.00E+00
1.25000E+00 5.40000000E-01 1.00E+00
1.50000E+00 5.20000000E-01 1.00E+00
1.75000E+00 5.00000000E-01 1.00E+00
2.00000E+00 4.70000000E-01 1.00E+00
2.50000E+00 4.30000000E-01 1.00E+00
3.00000E+00 4.30000000E-01 1.00E+00
4.00000E+00 4.40000000E-01 1.00E+00
5.00000E+00 3.90000000E-01 1.00E+00
6.00000E+00 3.70000000E-01 1.00E+00
7.00000E+00 3.10000000E-01 1.00E+00
8.00000E+00 3.20000000E-01 1.00E+00
9.00000E+00 2.80000000E-01 1.00E+00
1.00000E+01 2.80000000E-01 1.00E+00
1.20000E+01 2.60000000E-01 1.00E+00
1.60000E+01 2.30000000E-01 1.00E+00
2.00000E+01 1.90000000E-01 1.00E+00
2.50000E+01 1.40000000E-01 1.00E+00
3.00000E+01 1.20000000E-01 1.00E+00
4.00000E+01 9.00000000E-02 1.00E+00
5.00000E+01 6.00000000E-02 1.00E+00
6.00000E+01 6.00000000E-02 1.00E+00
7.50000E+01 6.00000000E-02 1.00E+00
9.00000E+01 3.60000000E-02 1.00E+00
1.20000E+02 4.00000000E-02 1.00E+00
1.50000E+02 2.70000000E-02 1.00E+00
1.80000E+02 2.60000000E-02 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
d1*Ucc(t)+d2*Uct(t)
"Odefey C., Mayr L.M., Schmid F.X. (1995): Non-prolyl cis-trans peptide bond isomerization as a rate-determining step in protein unfolding and refolding, Journal on Molecular Biology, Vol. 245, 69-78
Mayr L.M., Odefey C., Schutkowski M., Schmid F.X. (1996): Kinetic analysis of the unfolding and refolding of ribonuclease T1 by a stopped-flow double-mixing technique, Biochemistry, Vol. 35, 5550-5561
Starting values:
5.00E-03
5.00E-02
1.00E+00
1.00E+01
5.00E-01
5.00E-01"
datasets/FRACTAK.DAT
+ 17
− 26
View file @ 40c8d444
......@@ -12,8 +12,8 @@ NRES = 000
NEQU = 000
NODE = 0002
NCONC = 000
NTIME = 0024 0
NMEAS = 003
NTIME = 0015 0
NMEAS = 002
NPLOT = 0250
NOUT = 0
METHOD= 01 000 2 01 0 0
......@@ -38,30 +38,21 @@ k2m 0.000000E+00 1.000000E+02 1.000000E+05
y10 0.000000E+00 3.590000E-03 1.000000E+05
y20 0.000000E+00 0.000000E+00 1.000000E+05
SCALE = 01
0.00000E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E-03 3.68100000E-01 0.00E+00 3.68100000E-01 1.00E+00 0.00000000E+00 0.00E+00
8.33000E-03 2.85500000E-01 0.00E+00 2.85500000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.66700E-02 9.30500000E-02 1.00E+00 9.30500000E-02 0.00E+00 0.00000000E+00 0.00E+00
1.66700E-02 2.75870000E-01 0.00E+00 2.75870000E-01 1.00E+00 0.00000000E+00 0.00E+00
3.33300E-02 1.53100000E-01 1.00E+00 1.53100000E-01 0.00E+00 0.00000000E+00 0.00E+00
3.33300E-02 2.65830000E-01 0.00E+00 2.65830000E-01 1.00E+00 0.00000000E+00 0.00E+00
6.66700E-02 2.70130000E-01 0.00E+00 2.70130000E-01 1.00E+00 0.00000000E+00 0.00E+00
6.66700E-02 1.80770000E-01 1.00E+00 1.80770000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.00000E-01 2.50250000E-01 0.00E+00 2.50250000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.33330E-01 2.64800000E-01 0.00E+00 2.64800000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.33330E-01 2.51070000E-01 1.00E+00 2.51070000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.66670E-01 2.49020000E-01 0.00E+00 2.49020000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.66670E-01 2.82220000E-01 1.00E+00 2.82220000E-01 0.00E+00 0.00000000E+00 0.00E+00
2.83330E-01 2.22380000E-01 0.00E+00 2.22380000E-01 1.00E+00 0.00000000E+00 0.00E+00
2.83330E-01 3.24650000E-01 1.00E+00 3.24650000E-01 0.00E+00 0.00000000E+00 0.00E+00
3.33330E-01 2.22790000E-01 0.00E+00 2.22790000E-01 1.00E+00 0.00000000E+00 0.00E+00
3.33330E-01 3.42070000E-01 1.00E+00 3.42070000E-01 0.00E+00 0.00000000E+00 0.00E+00
4.16670E-01 3.26700000E-01 1.00E-03 3.26700000E-01 0.00E+00 0.00000000E+00 0.00E+00
4.16670E-01 2.16430000E-01 0.00E+00 2.16430000E-01 1.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 1.91020000E-01 0.00E+00 1.91020000E-01 1.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 3.59490000E-01 1.00E+00 3.59490000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+00 1.93270000E-01 0.00E+00 1.93270000E-01 1.00E+00 0.00000000E+00 0.00E+00
2.00000E+00 1.80570000E-01 0.00E+00 1.80570000E-01 1.00E+00 0.00000000E+00 0.00E+00
0.00000E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00
5.00000E-03 3.68100000E-01 0.00E+00 3.68100000E-01 1.00E+00
8.33000E-03 2.85500000E-01 0.00E+00 2.85500000E-01 1.00E+00
1.66700E-02 9.30500000E-02 1.00E+00 2.75870000E-01 1.00E+00
3.33300E-02 1.53100000E-01 1.00E+00 2.65830000E-01 1.00E+00
6.66700E-02 1.80770000E-01 1.00E+00 2.70130000E-01 1.00E+00
1.00000E-01 2.50250000E-01 0.00E+00 2.50250000E-01 1.00E+00
1.33330E-01 2.51070000E-01 1.00E+00 2.64800000E-01 1.00E+00
1.66670E-01 2.82220000E-01 1.00E+00 2.49020000E-01 1.00E+00
2.83330E-01 3.24650000E-01 1.00E+00 2.22380000E-01 1.00E+00
3.33330E-01 3.42070000E-01 1.00E+00 2.22790000E-01 1.00E+00
4.16670E-01 3.26700000E-01 1.00E-03 2.16430000E-01 1.00E+00
5.00000E-01 3.59490000E-01 1.00E+00 1.91020000E-01 1.00E+00
1.00000E+00 1.93270000E-01 0.00E+00 1.93270000E-01 1.00E+00
2.00000E+00 1.80570000E-01 0.00E+00 1.80570000E-01 1.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
......
datasets/FRACTAK.DAT_original 0 → 100644
+ 80
− 0
View file @ 40c8d444
problems\FRACTAK
FRACTAK 4
On-off-kinetics of fractakine binding
Demo
Schittkowski
Experimental
pmol/l
Null
h
NPAR = 007 0 007
NRES = 000
NEQU = 000
NODE = 0002
NCONC = 000
NTIME = 0024 0
NMEAS = 003
NPLOT = 0250
NOUT = 0
METHOD= 01 000 2 01 0 0
OPTP1 = 01000 000
OPTP2 = 00030
OPTP3 = 02
OPTE1 = 1.0000E-08
OPTE2 = 1.0000E-07
OPTE3 = 2.0000E+00
ODEP1 = 04
ODEP2 = 1 0 0 0 0
ODEP3 = 04
ODEP4 = 00002
ODEE1 = 1.0000E-06
ODEE2 = 1.0000E-06
ODEE3 = 1.0000E-02
k1p 0.000000E+00 3.000000E+01 1.000000E+05
k1m 0.000000E+00 2.000000E+00 1.000000E+04
r0 0.000000E+00 2.640000E-01 1.000000E+07
k2p 0.000000E+00 0.000000E+00 1.000000E+05
k2m 0.000000E+00 1.000000E+02 1.000000E+05
y10 0.000000E+00 3.590000E-03 1.000000E+05
y20 0.000000E+00 0.000000E+00 1.000000E+05
SCALE = 01
0.00000E+00 0.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00 0.00000000E+00 0.00E+00
5.00000E-03 3.68100000E-01 0.00E+00 3.68100000E-01 1.00E+00 0.00000000E+00 0.00E+00
8.33000E-03 2.85500000E-01 0.00E+00 2.85500000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.66700E-02 9.30500000E-02 1.00E+00 9.30500000E-02 0.00E+00 0.00000000E+00 0.00E+00
1.66700E-02 2.75870000E-01 0.00E+00 2.75870000E-01 1.00E+00 0.00000000E+00 0.00E+00
3.33300E-02 1.53100000E-01 1.00E+00 1.53100000E-01 0.00E+00 0.00000000E+00 0.00E+00
3.33300E-02 2.65830000E-01 0.00E+00 2.65830000E-01 1.00E+00 0.00000000E+00 0.00E+00
6.66700E-02 2.70130000E-01 0.00E+00 2.70130000E-01 1.00E+00 0.00000000E+00 0.00E+00
6.66700E-02 1.80770000E-01 1.00E+00 1.80770000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.00000E-01 2.50250000E-01 0.00E+00 2.50250000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.33330E-01 2.64800000E-01 0.00E+00 2.64800000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.33330E-01 2.51070000E-01 1.00E+00 2.51070000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.66670E-01 2.49020000E-01 0.00E+00 2.49020000E-01 1.00E+00 0.00000000E+00 0.00E+00
1.66670E-01 2.82220000E-01 1.00E+00 2.82220000E-01 0.00E+00 0.00000000E+00 0.00E+00
2.83330E-01 2.22380000E-01 0.00E+00 2.22380000E-01 1.00E+00 0.00000000E+00 0.00E+00
2.83330E-01 3.24650000E-01 1.00E+00 3.24650000E-01 0.00E+00 0.00000000E+00 0.00E+00
3.33330E-01 2.22790000E-01 0.00E+00 2.22790000E-01 1.00E+00 0.00000000E+00 0.00E+00
3.33330E-01 3.42070000E-01 1.00E+00 3.42070000E-01 0.00E+00 0.00000000E+00 0.00E+00
4.16670E-01 3.26700000E-01 1.00E-03 3.26700000E-01 0.00E+00 0.00000000E+00 0.00E+00
4.16670E-01 2.16430000E-01 0.00E+00 2.16430000E-01 1.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 1.91020000E-01 0.00E+00 1.91020000E-01 1.00E+00 0.00000000E+00 0.00E+00
5.00000E-01 3.59490000E-01 1.00E+00 3.59490000E-01 0.00E+00 0.00000000E+00 0.00E+00
1.00000E+00 1.93270000E-01 0.00E+00 1.93270000E-01 1.00E+00 0.00000000E+00 0.00E+00
2.00000E+00 1.80570000E-01 0.00E+00 1.80570000E-01 1.00E+00 0.00000000E+00 0.00E+00
NLPIP = 0
NLPMI = 0
NLPAC = 0.0
NDISCO= 000
y1
y2
r0-y1-y2
"Starting values:
3.00E+01
2.00E+00
2.64E-01
0.00E+00
1.00E+02
3.59E-03
0.00E+00"
datasets/GLUCOSE2.DAT
+ 28
− 28
View file @ 40c8d444
......@@ -13,7 +13,7 @@ NEQU = 000
NODE = 0003
NCONC = 000
NTIME = 0027 0
NMEAS = 003
NMEAS = 002
NPLOT = 0150
NOUT = 0
METHOD= 01 000 2 01 0 0
......@@ -39,33 +39,33 @@ g0 0.000000E+00 3.000000E+02 1.000000E+06
i0 0.000000E+00 1.000000E+02 1.000000E+06
h 0.000000E+00 8.200000E-01 1.000000E+19
SCALE = 01
0.00000E+00 3.00000000E+02 1.00E+00 1.00000000E+01 1.00E+00 0.00000000E+00 0.00E+00
2.00000E+00 3.14000000E+02 1.00E+00 1.04000000E+02 1.00E+00 0.00000000E+00 0.00E+00
3.00000E+00 2.90000000E+02 1.00E+00 2.01000000E+02 1.00E+00 0.00000000E+00 0.00E+00
4.00000E+00 2.65000000E+02 1.00E+00 2.29000000E+02 1.00E+00 0.00000000E+00 0.00E+00
5.00000E+00 2.49000000E+02 1.00E+00 1.54000000E+02 1.00E+00 0.00000000E+00 0.00E+00
6.00000E+00 2.38000000E+02 1.00E+00 4.90000000E+01 1.00E+00 0.00000000E+00 0.00E+00
8.00000E+00 2.14000000E+02 1.00E+00 7.60000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.00000E+01 2.12000000E+02 1.00E+00 6.00000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.20000E+01 1.99000000E+02 1.00E+00 3.70000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.40000E+01 1.88000000E+02 1.00E+00 3.20000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.60000E+01 1.74000000E+02 1.00E+00 8.10000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.90000E+01 1.70000000E+02 1.00E+00 6.60000000E+01 1.00E+00 0.00000000E+00 0.00E+00
2.20000E+01 1.55000000E+02 1.00E+00 3.00000000E+02 1.00E+00 0.00000000E+00 0.00E+00
2.40000E+01 1.49000000E+02 1.00E+00 2.13000000E+02 1.00E+00 0.00000000E+00 0.00E+00
2.50000E+01 1.45000000E+02 1.00E+00 2.00000000E+02 1.00E+00 0.00000000E+00 0.00E+00
2.70000E+01 1.41000000E+02 1.00E+00 1.85000000E+02 1.00E+00 0.00000000E+00 0.00E+00
3.00000E+01 1.33000000E+02 1.00E+00 1.24000000E+02 1.00E+00 0.00000000E+00 0.00E+00
4.00000E+01 1.03000000E+02 1.00E+00 5.30000000E+01 1.00E+00 0.00000000E+00 0.00E+00
5.00000E+01 8.00000000E+01 1.00E+00 3.20000000E+01 1.00E+00 0.00000000E+00 0.00E+00
6.00000E+01 6.80000000E+01 1.00E+00 2.60000000E+01 1.00E+00 0.00000000E+00 0.00E+00
7.00000E+01 5.50000000E+01 1.00E+00 1.30000000E+01 1.00E+00 0.00000000E+00 0.00E+00
9.00000E+01 6.00000000E+01 1.00E+00 1.30000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.00000E+02 6.40000000E+01 1.00E+00 1.20000000E+01 1.00E+00 0.00000000E+00 0.00E+00
1.20000E+02 6.90000000E+01 1.00E+00 8.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00
1.40000E+02 7.50000000E+01 1.00E+00 9.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00
1.60000E+02 7.80000000E+01 1.00E+00 6.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00
1.80000E+02 8.20000000E+01 1.00E+00 3.00000000E+00 1.00E+00 0.00000000E+00 0.00E+00
0.00000E+00 3.00000000E+02 1.00E+00 1.00000000E+01 1.00E+00
2.00000E+00 3.14000000E+02 1.00E+00 1.04000000E+02 1.00E+00
3.00000E+00 2.90000000E+02 1.00E+00 2.01000000E+02 1.00E+00
4.00000E+00 2.65000000E+02 1.00E+00 2.29000000E+02 1.00E+00
5.00000E+00 2.49000000E+02 1.00E+00 1.54000000E+02 1.00E+00
6.00000E+00 2.38000000E+02 1.00E+00 4.90000000E+01 1.00E+00
8.00000E+00 2.14000000E+02 1.00E+00 7.60000000E+01 1.00E+00
1.00000E+01 2.12000000E+02 1.00E+00 6.00000000E+01 1.00E+00
1.20000E+01 1.99000000E+02 1.00E+00 3.70000000E+01 1.00E+00
1.40000E+01 1.88000000E+02 1.00E+00 3.20000000E+01 1.00E+00
1.60000E+01 1.74000000E+02 1.00E+00 8.10000000E+01 1.00E+00
1.90000E+01 1.70000000E+02 1.00E+00 6.60000000E+01 1.00E+00
2.20000E+01 1.55000000E+02 1.00E+00 3.00000000E+02 1.00E+00
2.40000E+01 1.49000000E+02 1.00E+00 2.13000000E+02 1.00E+00
2.50000E+01 1.45000000E+02 1.00E+00 2.00000000E+02 1.00E+00
2.70000E+01 1.41000000E+02 1.00E+00 1.85000000E+02 1.00E+00
3.00000E+01 1.33000000E+02 1.00E+00 1.24000000E+02 1.00E+00
4.00000E+01 1.03000000E+02 1.00E+00 5.30000000E+01 1.00E+00
5.00000E+01 8.00000000E+01 1.00E+00 3.20000000E+01 1.00E+00
6.00000E+01 6.80000000E+01 1.00E+00 2.60000000E+01 1.00E+00
7.00000E+01 5.50000000E+01 1.00E+00 1.30000000E+01 1.00E+00
9.00000E+01 6.00000000E+01 1.00E+00 1.30000000E+01 1.00E+00
1.00000E+02 6.40000000E+01 1.00E+00 1.20000000E+01 1.00E+00
1.20000E+02 6.90000000E+01 1.00E+00 8.00000000E+00 1.00E+00
1.40000E+02 7.50000000E+01 1.00E+00 9.00000000E+00 1.00E+00
1.60000E+02 7.80000000E+01 1.00E+00 6.00000000E+00 1.00E+00
1.80000E+02 8.20000000E+01 1.00E+00 3.00000000E+00 1.00E+00
NLPIP = 0
NLPMI = 050
NLPAC = 1.0000E-10
......
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