Fitting the data of reaction kinetics: FACSIMILE: how do I...
- From: Darius Vainius <dvainiu "at@at" gwdg.de>
- Subject: Fitting the data of reaction kinetics: FACSIMILE: how do
I...
- Date: Mon, 11 Sep 2000 14:04:46 +0200 (MET DST)
Hello,
does anybody know how to access the RSQS (Residual Sum of Squares) after
the data fitting run was finished?
>>>...
!!!!! COMMAND INTERPRETER RE-ENTERED
COMPILE INSTANT;
LOCN INSTRUCTION
142:WRITE 1=6, "RSQS = ", (E10,4), RSQS %;
!!!!! ILLEGAL OR UNRECOGNISED NAME
WRITE 1=6, "RSQS = ", (E10,4), RSQS %;
!!!!! ERROR DETECTED AT WORD:
RSQS ENDING IN
POSITION 35 OF ABOVE LINE
!!!!! PROCEEDING BUT EXECUTION DELETED
!!!!! ERROR STOP INSTRUCTION COMPILED
AT LOCATION 158
159:**;
...<<<
It seems that FACSIMILE compiler doesn't know RSQS, although PSTREAM puts
into the output the calculated values of the RSQS during the fitting run.
Then, the next thing I tried, was simply to sum the squares of the
RESIDARRAY elements:
(this is just a tail of the code)
>>>...
SETVARY ID IC ;
NBEGIN 200;
BEGIN;
COMPILE INSTANT;
RSSQR = 0.0;
DO 1 FOR #1 = 0 (1) 999;
RSSQR = RSSQR + RESIDARRAY<0,#1> * RESIDARRAY<0,#1>;
LABEL 1;
WRITE 1=6, "RSSQR = ", (E10,4), RSSQR %;
**;
STOP;
<<<
But the value of RSSQR I've got here, is about 2x highier than the RSQS
value, which is putted by PSTREAM into the output:
>>>...
AFTER 0 ITERATIONS AND 1 RUNS, INDIVIDUAL CURVE STATISTICS ARE
RSQS CORI AUCO AUCR
3.6781E+01 -0.3466 0.0431 0.0316
TOTAL RESIDUAL SUM OF SQUARES IS 3.67813E+01
MEAN ABSOLUTE CORRELATION INDEX IS 0.34656
VARY( 1):ID = 2.1650E+05
VARY( 2):IC = 1.8596E+05
1 SIMULATION RUNS COMPLETED
2 SIMULATION RUNS COMPLETED
3 SIMULATION RUNS COMPLETED
PARAMETER NUMBER, TYPE, NAME, VALUE
1 PRI. ID 2.1650E+05
2 PRI. IC 1.8596E+05
RESIDUAL SUM OF SQUARES = 3.6781E+01 FOR 998 DEGREES OF FREEDOM
SINGULAR VALUES OF DEPENDENCE MATRIX AND STRUCTURE OF COMPONENTS
VALUES 2481.822 455.336
ID 0.11017 -0.99391
IC 0.99391 0.11017
FITTED VALUES, ACCURACIES AND CONFIDENCE LIMITS
NO. NAME VALUE SDLN 5 PERCENT 95 PERCENT
1 ID 2.1650E+05 0.0004 2.1635E+05 2.1665E+05
2 IC 1.8596E+05 0.0001 1.8593E+05 1.8599E+05
CORRELATION MATRIX COMPONENTS
COLUMN 1 2
ROW 1 1.000 -0.500
ROW 2 -0.500 1.000
!!!!! COMMAND INTERPRETER RE-ENTERED
COMPILE INSTANT;
LOCN INSTRUCTION
142:RSSQR = 0.0;
148:DO 1 FOR #1 = 0 (1) 999;
156:RSSQR = RSSQR + RESIDARRAY<0,#1> * RESIDARRAY<0,#1>;
169:LABEL 1;
196:WRITE 1=6, "RSSQR = ", (E10,4), RSSQR %;
217:**;
<...>
RSSQR = 6.172E+01
STOP;
!!!!! STOP
!!!!! FORMATTED WRITE NUMBER 1 CLEARED
...<<<
So, why do these values differ?
Or maybe I'm doing something wrong here?
Many thanks in advance,
Darius
--
Darius Vainius
Department of Molecular Biology
Max Planck Institute for Biophysical Chemistry
e-mail: dvainius "at@at" mpc186.mpibpc.gwdg.de