From: Michael L. <mfl...@fh...> - 2008-05-30 14:09:33
|
I just posted a bug to the tracker about apparent lack of support for sink reactions (those with only reactants). See e.g. the behavior of HG in BIOMD0000000015. Does not match up with the expected. Thanks, Michael |
From: Rainer M. <ra...@tb...> - 2008-05-30 15:11:14
|
Michael Lawrence wrote: > I just posted a bug to the tracker about apparent lack of support for > sink reactions (those with only reactants). See e.g. the behavior of HG > in BIOMD0000000015. Does not match up with the expected. Hi Michael, SOSlib should actually handle sink (and creation) reactions correctly. Do you mean HX? I can't find HG in the model. You are right, that the default version of BioModels #15 simulated in SOSlib (both version 1.6.0 and current CVS) does not reproduce e.g. figure 2 in the publication or the online simulation results at biomodels database showing species HX. However, for figure 2 the initial concentration of PRPP has been increased from 5 to 50 uM. If I increase PRPP accordingly in the SBML from 5.01742 to 50.1742, I can reproduce the published results (dashed line for GMA version), both with SOSlib v1.6.0 and current CVS. Can you confirm this or did you mean another error? Thanks, Rainer > > Thanks, > Michael > > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------- > This SF.net email is sponsored by: Microsoft > Defy all challenges. Microsoft(R) Visual Studio 2008. > http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ > > > ------------------------------------------------------------------------ > > _______________________________________________ > sbmlsolver-discuss mailing list > sbm...@li... > https://lists.sourceforge.net/lists/listinfo/sbmlsolver-discuss |
From: Rainer M. <ra...@tb...> - 2008-05-30 15:27:55
|
Rainer Machne wrote: > Michael Lawrence wrote: >> I just posted a bug to the tracker about apparent lack of support for >> sink reactions (those with only reactants). See e.g. the behavior of >> HG in BIOMD0000000015. Does not match up with the expected. > > Hi Michael, > > SOSlib should actually handle sink (and creation) reactions correctly. > > Do you mean HX? I can't find HG in the model. > > You are right, that the default version of BioModels #15 simulated in > SOSlib (both version 1.6.0 and current CVS) does not reproduce e.g. > figure 2 in the publication or the online simulation results at > biomodels database showing species HX. > > However, for figure 2 the initial concentration of PRPP has been > increased from 5 to 50 uM. I just realized that the figure caption states that this change was introduced at t=10. However, I think this is a typo, as I get exactly the published results for this change at t=0, also for values between t=0 and t=10. I am just writing a comment to biomodels about this. r > > If I increase PRPP accordingly in the SBML from 5.01742 to 50.1742, I > can reproduce the published results (dashed line for GMA version), both > with SOSlib v1.6.0 and current CVS. > > Can you confirm this or did you mean another error? > > Thanks, > Rainer > >> >> Thanks, >> Michael >> >> >> ------------------------------------------------------------------------ >> >> ------------------------------------------------------------------------- >> This SF.net email is sponsored by: Microsoft >> Defy all challenges. Microsoft(R) Visual Studio 2008. >> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> sbmlsolver-discuss mailing list >> sbm...@li... >> https://lists.sourceforge.net/lists/listinfo/sbmlsolver-discuss > > |
From: Michael L. <mfl...@fh...> - 2008-05-30 16:26:02
|
On Fri, May 30, 2008 at 8:11 AM, Rainer Machne <ra...@tb...> wrote: > Michael Lawrence wrote: > >> I just posted a bug to the tracker about apparent lack of support for sink >> reactions (those with only reactants). See e.g. the behavior of HG in >> BIOMD0000000015. Does not match up with the expected. >> > > Hi Michael, > > SOSlib should actually handle sink (and creation) reactions correctly. > > Do you mean HX? I can't find HG in the model. > Yes sorry HX. > > You are right, that the default version of BioModels #15 simulated in > SOSlib (both version 1.6.0 and current CVS) does not reproduce e.g. figure 2 > in the publication or the online simulation results at biomodels database > showing species HX. > > However, for figure 2 the initial concentration of PRPP has been increased > from 5 to 50 uM. > > If I increase PRPP accordingly in the SBML from 5.01742 to 50.1742, I can > reproduce the published results (dashed line for GMA version), both with > SOSlib v1.6.0 and current CVS. > > Can you confirm this or did you mean another error? > When I run odeSolver --time 70 on the model, I get the following results for HX: 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 92.03690 96.01670 99.44160 102.55900 105.51100 108.37200 111.18700 113.97600 116.75000 119.51500 122.27100 125.01900 127.75700 130.48400 133.19800 135.89700 138.57900 141.24200 143.88600 146.50800 149.10600 151.68100 154.22900 156.75100 159.24500 161.71000 164.14600 166.55000 168.92400 171.26500 173.57500 175.85000 178.09300 180.30100 182.47500 184.61400 186.71800 188.78700 190.82000 192.81800 194.78000 196.70600 198.59500 200.44900 202.26700 As you can see just by eye, those numbers are monotonically increasing. So what is going on here? I must not know what I am doing... And sorry for presuming there was a bug in the reaction handling. Michael > Thanks, > Rainer > > >> Thanks, >> Michael >> >> >> ------------------------------------------------------------------------ >> >> ------------------------------------------------------------------------- >> This SF.net email is sponsored by: Microsoft >> Defy all challenges. Microsoft(R) Visual Studio 2008. >> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> sbmlsolver-discuss mailing list >> sbm...@li... >> https://lists.sourceforge.net/lists/listinfo/sbmlsolver-discuss >> > > |
From: Michael L. <mfl...@fh...> - 2008-05-30 16:43:47
|
On Fri, May 30, 2008 at 9:25 AM, Michael Lawrence <mfl...@fh...> wrote: > > > On Fri, May 30, 2008 at 8:11 AM, Rainer Machne <ra...@tb...> > wrote: > >> Michael Lawrence wrote: >> >>> I just posted a bug to the tracker about apparent lack of support for >>> sink reactions (those with only reactants). See e.g. the behavior of HG in >>> BIOMD0000000015. Does not match up with the expected. >>> >> >> Hi Michael, >> >> SOSlib should actually handle sink (and creation) reactions correctly. >> >> Do you mean HX? I can't find HG in the model. >> > > Yes sorry HX. > > >> >> You are right, that the default version of BioModels #15 simulated in >> SOSlib (both version 1.6.0 and current CVS) does not reproduce e.g. figure 2 >> in the publication or the online simulation results at biomodels database >> showing species HX. >> >> However, for figure 2 the initial concentration of PRPP has been increased >> from 5 to 50 uM. >> >> If I increase PRPP accordingly in the SBML from 5.01742 to 50.1742, I can >> reproduce the published results (dashed line for GMA version), both with >> SOSlib v1.6.0 and current CVS. >> >> Can you confirm this or did you mean another error? >> > > When I run odeSolver --time 70 on the model, I get the following results > for HX: > > 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 92.03690 > 96.01670 99.44160 102.55900 105.51100 108.37200 111.18700 113.97600 > 116.75000 119.51500 122.27100 125.01900 127.75700 130.48400 133.19800 > 135.89700 138.57900 141.24200 143.88600 146.50800 149.10600 151.68100 > 154.22900 156.75100 159.24500 161.71000 164.14600 166.55000 168.92400 > 171.26500 173.57500 175.85000 178.09300 180.30100 182.47500 184.61400 > 186.71800 188.78700 190.82000 192.81800 194.78000 196.70600 198.59500 > 200.44900 202.26700 > > As you can see just by eye, those numbers are monotonically increasing. > So what is going on here? I must not know what I am doing... > Also, my results seem similar to what is happening here: http://www.biouml.org/_biomodels/relativeErrors/BIOMD0000000015.xml.html > > And sorry for presuming there was a bug in the reaction handling. > > Michael > > >> Thanks, >> Rainer >> >> >>> Thanks, >>> Michael >>> >>> >>> ------------------------------------------------------------------------ >>> >>> ------------------------------------------------------------------------- >>> This SF.net email is sponsored by: Microsoft >>> Defy all challenges. Microsoft(R) Visual Studio 2008. >>> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> sbmlsolver-discuss mailing list >>> sbm...@li... >>> https://lists.sourceforge.net/lists/listinfo/sbmlsolver-discuss >>> >> >> > |
From: Rainer M. <ra...@tb...> - 2008-05-30 17:00:26
|
Michael Lawrence wrote: > When I run odeSolver --time 70 on the model, I get the following > results for HX: > > 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 92.03690 ... > > Also, my results seem similar to what is happening here: > > http://www.biouml.org/_biomodels/relativeErrors/BIOMD0000000015.xml.html > Strange! Which version of the odeSolver are you using? Are you using other options additionally to --time 70 I have just freshly recompiled 1.6.0 and don't get these results. Rainer |
From: Michael L. <mfl...@fh...> - 2008-05-30 17:26:24
|
On Fri, May 30, 2008 at 10:00 AM, Rainer Machne <ra...@tb...> wrote: > Michael Lawrence wrote: > >> When I run odeSolver --time 70 on the model, I get the following >> results for HX: >> >> 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 92.03690 >> > ... > > >> Also, my results seem similar to what is happening here: >> >> http://www.biouml.org/_biomodels/relativeErrors/BIOMD0000000015.xml.html >> >> > Strange! > > Which version of the odeSolver are you using? I am using the CVS as of about a week ago. Don't think it's changed since then. And I believe those BioUML test results (for what they call SBWODESolver) are from the CVS back in December. > > Are you using other options additionally to --time 70 > Nope, just --time and the filename. > I have just freshly recompiled 1.6.0 and don't get these results. > I haven't tried 1.6.0, yet. Perhaps I should though. > > Rainer > |
From: Rainer M. <ra...@tb...> - 2008-05-30 17:42:55
|
Michael Lawrence wrote: > > > On Fri, May 30, 2008 at 10:00 AM, Rainer Machne <ra...@tb... > <mailto:ra...@tb...>> wrote: > > Michael Lawrence wrote: > > When I run odeSolver --time 70 on the model, I get the following > results for HX: > > 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 > 92.03690 > > ... > > > Also, my results seem similar to what is happening here: > > http://www.biouml.org/_biomodels/relativeErrors/BIOMD0000000015.xml.html > > > Strange! > > Which version of the odeSolver are you using? > > > I am using the CVS as of about a week ago. Don't think it's changed > since then. And I believe those BioUML test results (for what they call > SBWODESolver) are from the CVS back in December. > > > > Are you using other options additionally to --time 70 > > > Nope, just --time and the filename. > > > I have just freshly recompiled 1.6.0 and don't get these results. > > > I haven't tried 1.6.0, yet. Perhaps I should though. Which version are you using? I don't have the old libSBML versions, and currently sbml.org is down, so i can't test 1.5.0pre, but it is easily possible that this bug existed back then, or even still in 1.6.0pre. Please check the correct libSBML and SUNDIALS (not Scott Cohen's CVODE anymore) libraries for 1.6.0 at http://www.tbi.univie.ac.at/~raim/odeSolver/doc/ If you want to go for the CVS version use the latest versions of both libSBML and SUNDIALS (CVS has several bugs fixed, and is much faster, with a on-line compiler which should already work, but needs to be activated by commenting in some line). Rainer > > > > Rainer > > |
From: Akira F. <fu...@bi...> - 2008-05-30 17:54:14
|
Hi, On Sat, May 31, 2008 at 2:42 AM, Rainer Machne <ra...@tb...> wrote: > Which version are you using? I don't have the old libSBML versions, and > currently sbml.org is down, so i can't test 1.5.0pre, but it is easily > possible that this bug existed back then, or even still in 1.6.0pre. Sorry about the down on sbml.org right now. We are now fixing... ;-) Just in case if you want to download libsbml, please use the following URL: http://sourceforge.net/projects/sbml Thanks, -- Akira |
From: Michael L. <mfl...@fh...> - 2008-05-30 17:56:35
|
On Fri, May 30, 2008 at 10:42 AM, Rainer Machne <ra...@tb...> wrote: > Michael Lawrence wrote: > > >> >> On Fri, May 30, 2008 at 10:00 AM, Rainer Machne <ra...@tb...<mailto: >> ra...@tb...>> wrote: >> >> Michael Lawrence wrote: >> >> When I run odeSolver --time 70 on the model, I get the following >> results for HX: >> >> 9.51785 37.57650 57.50690 71.10390 80.45370 87.07900 >> 92.03690 >> >> ... >> >> >> Also, my results seem similar to what is happening here: >> >> >> http://www.biouml.org/_biomodels/relativeErrors/BIOMD0000000015.xml.html >> >> >> Strange! >> >> Which version of the odeSolver are you using? >> >> >> I am using the CVS as of about a week ago. Don't think it's changed since >> then. And I believe those BioUML test results (for what they call >> SBWODESolver) are from the CVS back in December. >> >> >> Are you using other options additionally to --time 70 >> >> >> Nope, just --time and the filename. >> >> >> I have just freshly recompiled 1.6.0 and don't get these results. >> >> >> I haven't tried 1.6.0, yet. Perhaps I should though. >> > > Which version are you using? I stated above: I am using the CVS as of about a week ago. Don't think it's changed since then. And I believe those BioUML test results (for what they call SBWODESolver) are from the CVS back in December. > I don't have the old libSBML versions, and currently sbml.org is down, so > i can't test 1.5.0pre, but it is easily possible that this bug existed back > then, or even still in 1.6.0pre. > > Please check the correct libSBML and SUNDIALS (not Scott Cohen's CVODE > anymore) libraries for 1.6.0 at > http://www.tbi.univie.ac.at/~raim/odeSolver/doc/<http://www.tbi.univie.ac.at/%7Eraim/odeSolver/doc/> > > I am using the latest of both libraries, but not CVS. > If you want to go for the CVS version use the latest versions of both > libSBML and SUNDIALS (CVS has several bugs fixed, and is much faster, with a > on-line compiler which should already work, but needs to be activated by > commenting in some line). > > Rainer > > > >> >> Rainer >> >> >> > |
From: Rainer M. <ra...@tb...> - 2008-05-30 18:14:51
|
Michael Lawrence wrote: > I stated above: > > I am using the CVS as of about a week ago. Don't think it's changed > since then. And I believe those BioUML test results (for what they call > SBWODESolver) are from the CVS back in December. > Oh I am sorry! I have overread that! In that case, the only thing i can think of is that the model is outdated. Could that be? I have tried before to get the model they used at BioUML, but it is not online anymore. Also they don't have a model version history at biomodels, or at least i couldn't find any. Could you send me your version, or try to get the current from Biomodels? I have just removed all changes I had towards the CVS and I don't get this behaviour but the apparently correct results, see values below. It would be strange if it was somehow platform-dependent. What are you using? Also, while we did commit changes during the last week, I can't imagine that they should have this effect. But to make sure, could you update the CVS, please? (also, while you are on it and if you are using SOSlib for long and heavy runs, you might be interested in testing the new compiler ;) just comment in #define ARITHMETIC_TEST in src/sbmlsolver/arithmeticCompiler.h which gives can give you a 3-4x speedup ;) ) Rainer odeSolver --time 70 BIOMD0000000015.xml #t HX ##CONCENTRATIONS 0 9.51785 1.4 9.51785 2.8 9.51786 4.2 9.51786 5.6 9.51786 7 9.51786 8.4 9.51786 9.8 9.51786 11.2 9.51786 12.6 9.51786 14 9.51786 15.4 9.51786 16.8 9.51786 18.2 9.51786 19.6 9.51786 21 9.51786 22.4 9.51786 23.8 9.51786 25.2 9.51786 26.6 9.51786 28 9.51786 29.4 9.51786 30.8 9.51786 32.2 9.51786 33.6 9.51786 35 9.51786 36.4 9.51786 37.8 9.51786 39.2 9.51786 40.6 9.51786 42 9.51786 43.4 9.51786 44.8 9.51786 46.2 9.51786 47.6 9.51786 49 9.51786 50.4 9.51786 51.8 9.51786 53.2 9.51786 54.6 9.51786 56 9.51786 57.4 9.51786 58.8 9.51786 60.2 9.51786 61.6 9.51786 63 9.51786 64.4 9.51786 65.8 9.51786 67.2 9.51786 68.6 9.51787 70 9.51787 ##CONCENTRATIONS #t HX ... and the same with the corrected initialAmount: odeSolver --time 70 BIOMD0000000015.xml.corrected.xml #t HX ##CONCENTRATIONS 0 9.51785 1.4 7.29934 2.8 8.75094 4.2 9.76402 5.6 10.4581 7 10.9211 8.4 11.2168 9.8 11.3914 11.2 11.4791 12.6 11.505 14 11.4878 15.4 11.4411 16.8 11.3749 18.2 11.2966 19.6 11.2116 21 11.123 22.4 11.0339 23.8 10.9458 25.2 10.8604 26.6 10.7786 28 10.7008 29.4 10.6274 30.8 10.5582 32.2 10.4931 33.6 10.4319 35 10.3744 36.4 10.3207 37.8 10.2706 39.2 10.2242 40.6 10.1811 42 10.1408 43.4 10.103 44.8 10.0674 46.2 10.0343 47.6 10.0038 49 9.97568 50.4 9.94967 51.8 9.92517 53.2 9.90191 54.6 9.87989 56 9.85958 57.4 9.84113 58.8 9.82448 60.2 9.80886 61.6 9.79395 63 9.77958 64.4 9.76607 65.8 9.75357 67.2 9.74221 68.6 9.73176 70 9.72204 ##CONCENTRATIONS #t HX ... which corresponds to the published figure 2. |
From: Michael L. <mfl...@fh...> - 2008-05-30 18:54:27
|
On Fri, May 30, 2008 at 11:14 AM, Rainer Machne <ra...@tb...> wrote: > Michael Lawrence wrote: > > I stated above: >> >> I am using the CVS as of about a week ago. Don't think it's changed since >> then. And I believe those BioUML test results (for what they call >> SBWODESolver) are from the CVS back in December. >> >> > Oh I am sorry! I have overread that! > > In that case, the only thing i can think of is that the model is outdated. > Could that be? I have tried before to get the model they used at BioUML, but > it is not online anymore. Also they don't have a model version history at > biomodels, or at least i couldn't find any. > Could you send me your version, or try to get the current from Biomodels? > > I have just removed all changes I had towards the CVS and I don't get this > behaviour but the apparently correct results, see values below. > > It would be strange if it was somehow platform-dependent. What are you > using? > > Also, while we did commit changes during the last week, I can't imagine > that they should have this effect. But to make sure, could you update the > CVS, please? > > (also, while you are on it and if you are using SOSlib for long and heavy > runs, you might be interested in testing the new compiler ;) just comment in > #define ARITHMETIC_TEST in src/sbmlsolver/arithmeticCompiler.h which gives > can give you a 3-4x speedup ;) ) > > Rainer > > > odeSolver --time 70 BIOMD0000000015.xml > > #t HX > ##CONCENTRATIONS > 0 9.51785 > 1.4 9.51785 > 2.8 9.51786 > 4.2 9.51786 > 5.6 9.51786 > 7 9.51786 > 8.4 9.51786 > 9.8 9.51786 > 11.2 9.51786 > 12.6 9.51786 > 14 9.51786 > 15.4 9.51786 > 16.8 9.51786 > 18.2 9.51786 > 19.6 9.51786 > 21 9.51786 > 22.4 9.51786 > 23.8 9.51786 > 25.2 9.51786 > 26.6 9.51786 > 28 9.51786 > 29.4 9.51786 > 30.8 9.51786 > 32.2 9.51786 > 33.6 9.51786 > 35 9.51786 > 36.4 9.51786 > 37.8 9.51786 > 39.2 9.51786 > 40.6 9.51786 > 42 9.51786 > 43.4 9.51786 > 44.8 9.51786 > 46.2 9.51786 > 47.6 9.51786 > 49 9.51786 > 50.4 9.51786 > 51.8 9.51786 > 53.2 9.51786 > 54.6 9.51786 > 56 9.51786 > 57.4 9.51786 > 58.8 9.51786 > 60.2 9.51786 > 61.6 9.51786 > 63 9.51786 > 64.4 9.51786 > 65.8 9.51786 > 67.2 9.51786 > 68.6 9.51787 > 70 9.51787 > ##CONCENTRATIONS > #t HX > > ... and the same with the corrected initialAmount: > > odeSolver --time 70 BIOMD0000000015.xml.corrected.xml > > #t HX > ##CONCENTRATIONS > 0 9.51785 > 1.4 7.29934 > 2.8 8.75094 > 4.2 9.76402 > 5.6 10.4581 > 7 10.9211 > 8.4 11.2168 > 9.8 11.3914 > 11.2 11.4791 > 12.6 11.505 > 14 11.4878 > 15.4 11.4411 > 16.8 11.3749 > 18.2 11.2966 > 19.6 11.2116 > 21 11.123 > 22.4 11.0339 > 23.8 10.9458 > 25.2 10.8604 > 26.6 10.7786 > 28 10.7008 > 29.4 10.6274 > 30.8 10.5582 > 32.2 10.4931 > 33.6 10.4319 > 35 10.3744 > 36.4 10.3207 > 37.8 10.2706 > 39.2 10.2242 > 40.6 10.1811 > 42 10.1408 > 43.4 10.103 > 44.8 10.0674 > 46.2 10.0343 > 47.6 10.0038 > 49 9.97568 > 50.4 9.94967 > 51.8 9.92517 > 53.2 9.90191 > 54.6 9.87989 > 56 9.85958 > 57.4 9.84113 > 58.8 9.82448 > 60.2 9.80886 > 61.6 9.79395 > 63 9.77958 > 64.4 9.76607 > 65.8 9.75357 > 67.2 9.74221 > 68.6 9.73176 > 70 9.72204 > ##CONCENTRATIONS > #t HX > > ... which corresponds to the published figure 2. > Looks like I've figured this one out. I had passed the XML through libsbml and its MathML to formula routines. Apparently, it got confused between the constant pi and the symbol for inorganic phosphate Pi. That's kind of funny. Sorry for taking up so much of your time. Michael |
From: Rainer M. <ra...@tb...> - 2008-05-30 19:08:32
|
Michael Lawrence wrote: > Looks like I've figured this one out. I had passed the XML through > libsbml and its MathML to formula routines. Apparently, it got confused > between the constant pi and the symbol for inorganic phosphate Pi. > That's kind of funny. Hehe, I had the same problem once. So, I guess it is not on libSBML's side? Otherwise it would also be in SOSlib and it should be fixed of course. Also it would be interesting to learn why BioUML apparently had the same effect only for their SBWOdeSolver wrapper. Do they also pre-process the SBML? > > Sorry for taking up so much of your time. No problem! Check out the new online compiler :) It is supposed to work on 32 and 64 bit under Windows and Unix. Rainer |