From chemistry-request@server.ccl.net Mon Sep 11 08:05:02 2000 Received: from gwdu42.gwdg.de (root@gwdu42.gwdg.de [134.76.10.26]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA29401 for ; Mon, 11 Sep 2000 08:05:02 -0400 Received: from gwdu20.gwdg.de ([134.76.98.2] ident=dvainiu) by gwdu42.gwdg.de with smtp (Exim 3.14 #18) id 13YSKN-0003iA-00 for chemistry@ccl.net; Mon, 11 Sep 2000 14:04:47 +0200 Received: from localhost by gwdu20.gwdg.de (5.65v4.0/1.1.10.5/11Feb98-0154PM) id AA18056; Mon, 11 Sep 2000 14:04:46 +0200 Date: Mon, 11 Sep 2000 14:04:46 +0200 (MET DST) From: Darius Vainius To: chemistry@ccl.net Subject: Fitting the data of reaction kinetics: FACSIMILE: how do I... Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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@mpc186.mpibpc.gwdg.de