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feat: setExchangeBounds new function to set exchange bounds for given mets #222

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merged 8 commits into from
Jun 11, 2019

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JonathanRob
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Main improvements in this PR:

New function setMetExchange allows users to set the exchange flux bounds for a given list of metabolites. This should be helpful for specifying e.g., media conditions, or other nutrient uptake/export fluxes.

I hereby confirm that I have:

Function identifies exchange reactions corresponding to the given metabolite(s), and changes their lower and upper flux bounds to the values provided.
@haowang-bioinfo
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two quick comments:

  1. how about rename to setExchangeMets.
  2. now RAVEN starts to include subheadings Inputs: and Outputs:, please add them to the header

The "closeOthers" options will close the exchange reactions for all other metabolites not specified by the user. This option will now only prevent import of other metabolites, while their export will remain unchanged.
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If the model.annotation.defaultLB (or UB) field exists, use this as the default LB (or UB) reaction flux if bounds are not specified. If the field does not exist, +/-1000 will be used for UB and LB, respectively.
@JonathanRob
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@Hao-Chalmers I added the subheadings to the function header.

As for the suggested name change to setExchangeMets, I don't mind changing it to this, but I'm not sure it's as accurate. setExchangeMets sounds to me as if I'm defining which metabolites are exchange metabolites, which is a property of the S-matrix. I named it setMetExchange because I am setting the metabolite exchange rate for a given set of metabolites.

I'm actually a bit uncertain as to which name I prefer, and am open to other suggestions.

@haowang-bioinfo
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@JonathanRob how about setExchangeFluxs or setExchangeRates .

@edkerk
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edkerk commented May 22, 2019

@Hao-Chalmers @JonathanRob what about setExchangeBounds?

@haowang-bioinfo
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setExchangeBounds seems more fit

@JonathanRob
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I agree, setExchangeBounds seems to be the most appropriate.

@JonathanRob JonathanRob changed the title feat: setMetExchange new function to set exchange bounds for given mets feat: setExchangeBounds new function to set exchange bounds for given mets May 23, 2019
In the event of a single-value LB and/or UB vector, the function erroneously generated a vector equal in size fo the exchange metabolite indices, instead of the input mets. This has now been corrected.
@haowang-bioinfo
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@JonathanRob is it feasible to have an associated test function to evaluate/test the performance of this function?

@edkerk it might be good to include a test folder allowing the addition of testing functions in the future?

@JonathanRob
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@Hao-Chalmers Of course, I can certainly arrange such a function if there is a place for it.

@edkerk
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edkerk commented May 28, 2019

is it feasible to have an associated test function to evaluate/test the performance of this function?

@Hao-Chalmers Do you mean tests that check that the various RAVEN functions are working as intended, as quality control for future development? This would be really good, although it is probably quite time intensive. I would then prioritize #184 instead.

@haowang-bioinfo haowang-bioinfo merged commit b03dbed into devel Jun 11, 2019
@edkerk edkerk added this to the v2.2.2 milestone Jun 30, 2019
@edkerk edkerk deleted the feat/setMetExchange branch June 30, 2019 10:35
@edkerk edkerk mentioned this pull request Aug 12, 2019
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3 participants