From 6f487f398cad806d33a6e3221ee70ffc7095f566 Mon Sep 17 00:00:00 2001 From: schmoelder Date: Mon, 2 Dec 2024 12:58:08 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20master=20from=20@=20cadet/CADE?= =?UTF-8?q?T-Website@c8143de49edb2aae6d58eebefe8166c98b97a9e8=20?= =?UTF-8?q?=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- CADET-Match/master/.buildinfo | 2 +- .../master/.doctrees/cli/examples.doctree | Bin 9435 -> 9435 bytes .../master/.doctrees/cli/index.doctree | Bin 11640 -> 11640 bytes .../configuration/basic_config.doctree | Bin 12372 -> 12372 bytes .../.doctrees/configuration/error.doctree | Bin 16419 -> 16419 bytes .../configuration/experiments.doctree | Bin 11625 -> 11625 bytes .../.doctrees/configuration/graphing.doctree | Bin 7220 -> 7220 bytes .../.doctrees/configuration/index.doctree | Bin 7299 -> 7299 bytes .../.doctrees/configuration/misc.doctree | Bin 11833 -> 11833 bytes 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23613 -> 23613 bytes .../michaelis_menten_kinetics.doctree | Bin 8559 -> 8559 bytes .../2d_general_rate_model.doctree | Bin 24552 -> 24552 bytes .../modelling/unit_operations/cstr.doctree | Bin 21232 -> 21232 bytes .../general_rate_model.doctree | Bin 95400 -> 95400 bytes .../modelling/unit_operations/index.doctree | Bin 17379 -> 17379 bytes .../modelling/unit_operations/inlet.doctree | Bin 7230 -> 7230 bytes .../lumped_rate_model_with_pores.doctree | Bin 24072 -> 24072 bytes .../lumped_rate_model_without_pores.doctree | Bin 22831 -> 22831 bytes .../multi_channel_transport_model.doctree | Bin 36571 -> 36571 bytes .../modelling/unit_operations/outlet.doctree | Bin 5705 -> 5705 bytes v5.0.1/.doctrees/publications.doctree | Bin 15882 -> 15882 bytes v5.0.1/.doctrees/requirements.doctree | Bin 3079 -> 3079 bytes v5.0.1/.doctrees/simulation/index.doctree | Bin 63819 -> 63819 bytes v5.0.1/.doctrees/zbibliography.doctree | Bin 5158 -> 5158 bytes 850 files changed, 89 insertions(+), 46 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binary patch delta 64 zcmex!it*1W#tq?&h6YAuWl5RoDf-E2NvW2mi6)6jW@g5z7HMV{W+ny}X=!HW<|Y;f U=B8;DMk$u27Ur8f7{4R~0Ob!AF8}}l delta 64 zcmex!it*1W#tq?&hIxsZrd4?vCHiJ&rY1=yi3X<0DQQVb78WKZ$w?+@25FYYsi}r$ U=H>=QiAH8=mS&qf7{4R~0PnmNwEzGB diff --git a/chore/developer_guide/.doctrees/requirements.doctree b/chore/developer_guide/.doctrees/requirements.doctree index d506e08ba69fff68ba772a46212e58988efc906a..572e9ab8ef095e59906d3007c9ddaa5151d30cb1 100644 GIT binary patch delta 62 zcmZpdXqVVf%4ld{R92RhnVzDboR*YoX_{z~m}F*VoNAF~W?^PxV3C$)W^Qg`VPI~W RW?__KX=-7l4g)*X`GsBXl8D1 RV3cTNmS$=QiAH8=mS&s78NYl70N~&i*#H0l diff --git a/chore/developer_guide/.doctrees/zbibliography.doctree b/chore/developer_guide/.doctrees/zbibliography.doctree index 1854060e9ef8f802ceb3c81dfdd839f15ad14d1a..4ac92253bd7b580660653629cabfda1d2b8981e4 100644 GIT binary patch delta 62 zcmcbpeNlTuIHRF~QCV41W_pT#a#~WVrD>u`Vv?DeajHd{nT45&fkj%HnYp=%g@L(g RnuSq{rKyGa<_<v+hQj&#*iAi#jNt!{LrEzMip_#e4 Rfl;E7S(>HU<_<`_. + a. Parameter sensitivities: Use ``ParamType`` for all parameters and ``ResidualType`` for the residual. A more detailed guide on parameter sensitivities can be found in the corresponding section below. + b. Jacobian calculation via AD (can be used to verify the analytical implementation): Use ``StateType`` for the state and ``ResidualType`` for the residual. Additionally, you need to implement the following functions to enable the AD Jacobian: ``requiredADdirs()``, ``prepareADvectors``, ``extractJacobianFromAD()``, ``useAnalyticJacobian()``. For details please refer to `Püttmann et al. (2016) `_. Testing and Publication ^^^^^^^^^^^^^^^^^^^^^^^ @@ -121,3 +121,22 @@ Use ``ParamType`` and ``ResidualType`` for parameters and residual ``res`` to en Use ``StateType`` and ``ResidualType`` for the state ``y`` and residual ``res`` to enable the AD Jacobian. To use AD for a new unit operation, you can either apply dense AD or, in case of a model with many states or spatial resolution, you need to think of the shape of the Jacobian and apply sparse AD. + +Parameter sensitivities +^^^^^^^^^^^^^^^^^^^^^^^ + +Parameter sensitivity estimation in CADET-Core leverages the capabilities provided by the time integrator module `IDAS `_ to compute `forward sensitivities `_, combined with our custom implementation for algorithmic differentiation, as described in our publication `Püttmann et al. (2016) `_. +To enable a parameter sensitivity for you model, you only have to take care about calling and interfacing to the existing infrastructure, which is briefly described in the following steps: +- The parameter must be defined as an `active` type +- In the residual function, the parameter must be used as a `ParamType` +- The parameter must be registered, i.e. added to the `_parameters` map, e.g. +``` + _parameters[makeParamId(hashString("TOTAL_POROSITY"), _unitOpIdx, CompIndep, ParTypeIndep, BoundStateIndep, ReactionIndep, SectionIndep)] = &_totalPorosity; +``` + which creates a unique parameter ID. ALso, the dependencies of the parameter need to be specified here, e.g. if it depends on a particle type or component etc. This map is called by the modelsystem to set up the sensitivity equations. +- If the parameter is vector valued, the sensitivities for each entry of the 1D or 2D vector can be computed. + To this end, you need to call the corresponding registering function, e.g. +``` + registerParam1DArray(_parameters, _initC, [=](bool multi, unsigned int comp) { return makeParamId(hashString("INIT_C"), _unitOpIdx, comp, ParTypeIndep, BoundStateIndep, ReactionIndep, SectionIndep); }); +``` +- CADET-Core takes care of the rest diff --git a/chore/developer_guide/_sources/developer_guide/release_new_version.rst.txt b/chore/developer_guide/_sources/developer_guide/release_new_version.rst.txt index 6b07008d8..67ed54759 100644 --- a/chore/developer_guide/_sources/developer_guide/release_new_version.rst.txt +++ b/chore/developer_guide/_sources/developer_guide/release_new_version.rst.txt @@ -1,7 +1,7 @@ .. _release_new_version: -CADET-Core version release -========================== +CADET-Core release +================== CADET-Core releases follow the semantic versioning system, which is documented `here `_. diff --git a/chore/developer_guide/_sources/modelling/crystallization.rst.txt b/chore/developer_guide/_sources/modelling/crystallization.rst.txt index 82c276f6b..1be37768e 100644 --- a/chore/developer_guide/_sources/modelling/crystallization.rst.txt +++ b/chore/developer_guide/_sources/modelling/crystallization.rst.txt @@ -11,7 +11,7 @@ In CADET, we chose particle size and axial coordinate as the internal and extern The PBM in CADET is implemented so that it can be used in any unit operation that supports reactions. Typical applications consider crystallization in a CSTR or, to model continuous processes, in a Dispersive Plug-Flow Reactor (DPFR), which is described by the LRM without solid phase. -In the following, we give a brief overview on the modelling equations, for more information on the PBM as implemented in CADET, please refer to :cite:`zhang2024solving`. +In the following, we give a brief overview on the modelling equations, for more information on the PBM as implemented in CADET, please refer to :cite:`Zhang2024`. .. figure:: PBM_Part_I.png diff --git a/chore/developer_guide/_sources/publications.rst.txt b/chore/developer_guide/_sources/publications.rst.txt index bb95dbc7e..88fee31fc 100644 --- a/chore/developer_guide/_sources/publications.rst.txt +++ b/chore/developer_guide/_sources/publications.rst.txt @@ -38,8 +38,8 @@ CADET-Core Numerics and Modeling .. bibliography:: literature.bib :filter: False - ZHANG2025solving - zhang2024solving + Zhang2025 + Zhang2024 **Publications on Parameter sensitivites and (compressed) algorithmic differentiation** diff --git a/chore/developer_guide/developer_guide/build_options.html b/chore/developer_guide/developer_guide/build_options.html index 713a5f770..5ba27fca1 100644 --- a/chore/developer_guide/developer_guide/build_options.html +++ b/chore/developer_guide/developer_guide/build_options.html @@ -57,7 +57,7 @@

Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • diff --git a/chore/developer_guide/developer_guide/cadet_core_architecture.html b/chore/developer_guide/developer_guide/cadet_core_architecture.html index 70de0e75a..f603d5ffe 100644 --- a/chore/developer_guide/developer_guide/cadet_core_architecture.html +++ b/chore/developer_guide/developer_guide/cadet_core_architecture.html @@ -58,7 +58,7 @@

    Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • diff --git a/chore/developer_guide/developer_guide/cadet_python.html b/chore/developer_guide/developer_guide/cadet_python.html index 0f5c51802..9bc99f686 100644 --- a/chore/developer_guide/developer_guide/cadet_python.html +++ b/chore/developer_guide/developer_guide/cadet_python.html @@ -62,7 +62,7 @@

    Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • diff --git a/chore/developer_guide/developer_guide/debugging.html b/chore/developer_guide/developer_guide/debugging.html index babee4689..3cb72d51a 100644 --- a/chore/developer_guide/developer_guide/debugging.html +++ b/chore/developer_guide/developer_guide/debugging.html @@ -53,7 +53,7 @@

    Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • diff --git a/chore/developer_guide/developer_guide/index.html b/chore/developer_guide/developer_guide/index.html index db2755d72..4ca59a0cd 100644 --- a/chore/developer_guide/developer_guide/index.html +++ b/chore/developer_guide/developer_guide/index.html @@ -54,7 +54,7 @@

    Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • @@ -141,6 +141,7 @@

    Branches

  • Unit Operation
  • Testing and Publication
  • Algorithmic differentiation
    • +
  • Parameter sensitivities
  • CADET-Core debugging
    • @@ -150,7 +151,7 @@

    Branches

  • Maintenance of the tests
    • -
  • CADET-Core version release
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • @@ -182,8 +183,8 @@

    Unit Operation\(J := \frac{\partial F}{\partial y} + \alpha \frac{\partial F}{\partial \dot{y}}\), i.e. both the state and state derivative Jacobian need to be implemented.

  • Linear solve: Solves the system \(J x = b\) with given \(b\).

  • Algorithmic differentiation (AD): -a. Parameter sensitivities: Use ParamType for all parameters and ResidualType for the residual. -b. Jacobian calculation via AD (can be used to verify the analytical implementation): Use StateType for the state and ResidualType for the residual. Additionally, you need to implement the following functions to enable the AD Jacobian: requiredADdirs(), prepareADvectors, extractJacobianFromAD(), useAnalyticJacobian(). For details please refer to P?ttmann et al..

    • +a. Parameter sensitivities: Use ParamType for all parameters and ResidualType for the residual. A more detailed guide on parameter sensitivities can be found in the corresponding section below. +b. Jacobian calculation via AD (can be used to verify the analytical implementation): Use StateType for the state and ResidualType for the residual. Additionally, you need to implement the following functions to enable the AD Jacobian: requiredADdirs(), prepareADvectors, extractJacobianFromAD(), useAnalyticJacobian(). For details please refer to P?ttmann et al. (2016).

    @@ -208,6 +209,32 @@

    Algorithmic differentiationStateType and ResidualType for the state y and residual res to enable the AD Jacobian.

    To use AD for a new unit operation, you can either apply dense AD or, in case of a model with many states or spatial resolution, you need to think of the shape of the Jacobian and apply sparse AD.

    +
    +

    Parameter sensitivities¶

    +

    Parameter sensitivity estimation in CADET-Core leverages the capabilities provided by the time integrator module IDAS to compute forward sensitivities, combined with our custom implementation for algorithmic differentiation, as described in our publication P?ttmann et al. (2016). +To enable a parameter sensitivity for you model, you only have to take care about calling and interfacing to the existing infrastructure, which is briefly described in the following steps: +- The parameter must be defined as an active type +- In the residual function, the parameter must be used as a ParamType +- The parameter must be registered, i.e. added to the _parameters map, e.g. +```

    +
    +

    _parameters[makeParamId(hashString(“TOTAL_POROSITYâ€), _unitOpIdx, CompIndep, ParTypeIndep, BoundStateIndep, ReactionIndep, SectionIndep)] = &_totalPorosity;

    +
    +
    +
    ```

    which creates a unique parameter ID. ALso, the dependencies of the parameter need to be specified here, e.g. if it depends on a particle type or component etc. This map is called by the modelsystem to set up the sensitivity equations.

    +
    +
    +
      +

    • If the parameter is vector valued, the sensitivities for each entry of the 1D or 2D vector can be computed. +To this end, you need to call the corresponding registering function, e.g.

      • +
    +
    +
    ```

    registerParam1DArray(_parameters, _initC, [=](bool multi, unsigned int comp) { return makeParamId(hashString(“INIT_Câ€), _unitOpIdx, comp, ParTypeIndep, BoundStateIndep, ReactionIndep, SectionIndep); });

    +
    +
    +

    ``` +- CADET-Core takes care of the rest

    +
    diff --git a/chore/developer_guide/developer_guide/release_new_version.html b/chore/developer_guide/developer_guide/release_new_version.html index 91a0a8f50..db67f5a09 100644 --- a/chore/developer_guide/developer_guide/release_new_version.html +++ b/chore/developer_guide/developer_guide/release_new_version.html @@ -5,7 +5,7 @@ - CADET-Core version release — CADET + CADET-Core release — CADET @@ -53,7 +53,7 @@

    Navigation

  • Model Expansion
  • CADET-Core debugging
  • CADET-Core testing
    • -
  • CADET-Core version release
      +
    • CADET-Core release @@ -110,8 +110,8 @@

      Branches

      -
      -

      CADET-Core version release¶

      +
      +

      CADET-Core release¶

      CADET-Core releases follow the semantic versioning system, which is documented here.

      Release checklist¶

      diff --git a/chore/developer_guide/developer_guide/testing.html b/chore/developer_guide/developer_guide/testing.html index a76a84665..5b6c7982b 100644 --- a/chore/developer_guide/developer_guide/testing.html +++ b/chore/developer_guide/developer_guide/testing.html @@ -16,7 +16,7 @@ - + @@ -59,7 +59,7 @@

      Navigation

    • Maintenance of the tests
    • -
  • CADET-Core version release
    • +
  • CADET-Core release
  • CADET-Match
    • diff --git a/chore/developer_guide/license.html b/chore/developer_guide/license.html index 302d81e5c..296f450d8 100644 --- a/chore/developer_guide/license.html +++ b/chore/developer_guide/license.html @@ -16,7 +16,7 @@ - + diff --git a/chore/developer_guide/objects.inv b/chore/developer_guide/objects.inv index 4e78494fed5cab92c0eb196e58948ce23179ece0..4eec2e5d4da2e0242ae3191ef5c766b14de4fee9 100644 GIT binary patch delta 4332 zcmVnmszOlao0Oan~N+Ud3c0h(_>TO*`O{$FO<>!mWPgsF1Bf( z9g^(O*04aT_ifr7-efjbLB{Ed#2_^$QuS*Qr5a!ID(e&$2x)gna5?l?3ow&mP+uSr zeS<)BO9CfEF{~wI*3jZ961=<*_*i6QYr^9sify0kVfvgUe#C!W!A8R#Hake(Di9bl z>*E~ezHL$Bq&bi_1nqTzRYTn-Wm@fzL(zI}5PacSOAyjAla8r$JW9txT1@4)Tpqd( zkw*_ip7bLokG^nu|6F-(HvXba9eMxv%+qd{=3U)3%MIkR8kF8P+ar+8VKek52pXB} z+j?jOz#WzUOoD$zYD-fnq=8)^{8sD_aY;rLNYxH(nyPoGKVU>vbpSwrF>VbkUq$?m zlnN}tp;uGw6M6^(WxCnzj<`=v$w{1A0QW>%IbamRqwy}@4eC~znQ zVnxj6gbNAifu&w_hFq4+??dRXV`15|1T z%mOdEsqM26x{g@^MA9Wh6jp~Yw?0-*pqhCr$2B- zPHT?n?{$@S=<5Ie_fWzBhcu0v~N!mR|Tim~3 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    CADET-Core SELECTED APPLICATIONS AND USE-CASES[HLvonLieres18]

    Qiao-Le He, Samuel Leweke, and Eric von Lieres. Efficient numerical simulation of simulated moving bed chromatography with a single-column solver. Computers & Chemical Engineering, 111:183–198, 2018. doi:https://doi.org/10.1016/j.compchemeng.2017.12.022.

    -
    -[HGS+22] -

    William Heymann, Juliane Glaser, Fabrice Schlegel, Will Johnson, Pablo Rolandi, and Eric von Lieres. Advanced score system and automated search strategies for parameter estimation in mechanistic chromatography modeling. Journal of Chromatography A, 1661:462693, 2022. doi:https://doi.org/10.1016/j.chroma.2021.462693.

    -
    [JB22]

    Ronald Colin Jäpel and Johannes Felix Buyel. Bayesian optimization using multiple directional objective functions allows the rapid inverse fitting of parameters for chromatography simulations. Journal of Chromatography A, 1679:463408, 2022. doi:10.1016/j.chroma.2022.463408.

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