From d103e9cb3f01bebb73c8ffb446a2e4802e0d6084 Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Tue, 10 Dec 2024 16:53:08 +0100 Subject: [PATCH 1/7] added documentation on the computational graph --- .../computationalGraph/BattMo_Logo_side.png | Bin 0 -> 133652 bytes .../BattMo_Logo_stacked.png | Bin 0 -> 108898 bytes .../computationalGraph/battmologo.png | Bin 0 -> 73770 bytes .../computationalGraph/battmologo_text.png | Bin 0 -> 133652 bytes Documentation/computationalGraph/graphdoc.rst | 697 ++++++++++++++++++ .../computationalGraph/img/concgraph.png | Bin 0 -> 15747 bytes .../computationalGraph/img/concreacgraph.png | Bin 0 -> 53969 bytes .../computationalGraph/img/reacmodelgraph.png | Bin 0 -> 16676 bytes .../img/reacmodelgraph2.png | Bin 0 -> 17328 bytes .../img/tempconcreacgraph.png | Bin 0 -> 68750 bytes .../img/tempconcreacgraphmodel.png | Bin 0 -> 41311 bytes .../computationalGraph/img/tempgraph.png | Bin 0 -> 20302 bytes .../computationalGraph/img/tempreacgraph.png | Bin 0 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We can thus identify *root* and *tail* variables. In the case above, the root variables are +:math:`\phi_s, \phi_e, c_s, c_e` and there only one tail variable, :math:`R`. Given values for the root +variables, we can traverse the graph and evaluate all the intermediate variables to compute the tail +variables. To evaluate variables, the functions we will implement will always need parameters (the opposite +case where a function can be defined without any external parameters is expected to be rare in a physical +context). Then, we can describe our model with + +* A set of parameters (scalar variables, but maybe also functions) +* A computational graph +* A set of functions associated to each node (i.e. variable) which as an incoming edge in the computational + graph + +For each of the function in the set above, we know the input and output arguments. They are given by the nodes +connected by the edge. + +The motivation for introducing suuch graph representation is **expressivity**. It provides a synthetic overview +of the model. Of course, the precise expression of the functions, which is not visible in the graph, is an +essential part. All the physics is encoded there. But, the graph gives us access to the dependency between the +variables and the variables have been chosen by the user in the model because of their specific physical +meaning. The user has chosen them from a physical insight, that we want to preserve. Especially when we expand +the models. In our previous examples, the variables we have introduced have all a name meaningfull for the +expert in the domains. + + +--------------+--------------------------------------+ + | R | Reaction Rate | + +--------------+--------------------------------------+ + | j | Exchange Current Density | + +--------------+--------------------------------------+ + | eta | Over-potential | + +--------------+--------------------------------------+ + | OCP | Open Circuit Potential | + +--------------+--------------------------------------+ + | phi_s, phi_e | Solid and Electrolyte potentials | + +--------------+--------------------------------------+ + | c_s, c_e | Solid and Electrolyte concentrations | + +--------------+--------------------------------------+ + +A user can inspect a given model first by looking at the graph, recognized the variables that are named +here. They should be meaningfull to him, as they should have been chosen to correspond to a given domain +expertise terminology (here electrochemistry). + +Let us now see how we can compose computational graph + +Graph composition +================= + +This model representation as a graph brings also **flexibility** in model building and in particular **code +reusability**. A user who wants to modify an existing model will typically be interested in keeping most of the +existing models, and reuse the variable update functions that are been defined there. Looking at the graph, we +can understand the dependency easily and identify the part that should be changed in the model. In some cases, +the dependency graph may not changed, only a different function should be called to update a variable. For +example, the exchange current density function :math:`j` rarely obeys the ideal case presented above but is a +given tabulated function, + +.. math:: + + j(c_e, c_s) = \hat{j}(c_s, c_s) + + +where :math:`\hat{j}` is a given function the user has set up. Such function is an example of a functional +parameter belonging to the model, which we mentioned earlier. + +Continuing with the same example, we may introduce a temperature dependency in the OCP function. We have + +.. math:: + + \text{OCP} = \hat{\text{OCP}}(c_s, T) + +Then, we have to introduce a new node (i.e. variable) in our graph, the temperature :code:`T`. + +.. figure:: img/reacmodelgraph2.png + :target: _images/reacmodelgraph2.png + :name: reacmodelgraph2 + :width: 100% + :align: center + + Reaction model graph with added temperature + +Let us introduce an other model, at least its computational graph. We consider a simple heat equation + +.. math:: + + \alpha T_t = \nabla\cdot(\lambda \nabla T) + q + + +We introduce in addition to the temperature :code:`T` the following variable names (nodes) and, in the right +column, we write the definition they will take after discretization. The operators :code:`div` and +:code:`grad` denotes the discrete differential operators used in the assembly. + + +------------+--------------------------------------------------------------------+ + | accumTerm | :math:`\alpha\frac{T - T^0}{\Delta t}` | + +------------+--------------------------------------------------------------------+ + | flux | :math:`-\lambda\text{grad}(T)` | + +------------+--------------------------------------------------------------------+ + | sourceTerm | :math:`q` | + +------------+--------------------------------------------------------------------+ + | energyCons | :math:`\text{accumTerm} + \text{div}(\text{flux}) + \text{source}` | + +------------+--------------------------------------------------------------------+ + +The computational for the temperature model is given by + +.. figure:: img/tempgraph.png + :target: _images/tempgraph.png + :name: tempgraph + :width: 100% + :align: center + + Temperature model graph + +Having now two models, we can illustrate how we can combine the corresponding computational graph to obtain a +coupled model. Let us couple the two models in two ways. We include a heat source produced by the chemical +reaction, as some function of the reaction rate. The effect of the temperature on the chemical reaction is +included, as we presented earlier, as a additional temperature dependence of the open circuit potential +:code:`OCP`. We obtain the following computational graph + +.. figure:: img/tempreacgraph.png + :target: _images/tempreacgraph.png + :name: tempreacgraph + :width: 100% + :align: center + + Coupled Temperature Reaction model graph + +In the node names, we recognize the origin of variable through a model name, either :code:`Reaction` or +:code:`Thermal`. We will come back later to that. + +With this model, we can setup our first simulation. Given the concentrations and potentials, we want to obtain +the temperature, which can only obtained implicitely by solving the energy equation. Looking at the graph, we +find that the root variables are :code:`Thermal.T`, :code:`Reaction.c_s`, :code:`Reaction.phi_s`, +:code:`Reaction.c_e`, :code:`Reaction.phi_e`. The tail variable is the energy conservation equation +:code:`energyCons`. A priori, the system looks well-posed with same number of unknown and equation (one of +each). At this stage, we want our implementation to automatically detects the primary variables (the root node, +:code:`T`) and the equations (the tail node, :code:`energyCons`) and to proceed with the assembly by traversing +the graph. We will later how it is done. + +To conclude this example, we introduce a model for the concentrations and make them time dependent. In the +earlier model, the concentrations were kept constant because, for example, access to an infinite reservoir of +the chemical species. Now, we consider the case of a closed reservoir and the composition evolve accordingly to +the chemical reaction. We have equations of the form + +.. math:: + + \begin{align*} + \frac{dc_s}{dt} &= R_s, & \frac{dc_r}{dt} &= R_e + \end{align*} + +where the right-hand side is obtained from the computed reaction rate, following the stoichiometry of the +chemical reactions. + +The computational grap for each of this equation take the generic form + +.. figure:: img/concgraph.png + :target: _images/concgraph.png + :name: concgraph + :width: 100% + :align: center + + Concentration model graph + +where + + +------------+--------------------------------------+ + | masssAccum | :math:`\frac{c - c^0}{\Delta t}` | + +------------+--------------------------------------+ + | source | :math:`R` | + +------------+--------------------------------------+ + | massCons | :math:`\frac{c - c^0}{\Delta t} - R` | + +------------+--------------------------------------+ + +Let us now combine this model with the first one, which provided us with te computation of the chemical +reaction rate. We need two instance of the concentration model. To solve, the issue of **duplicated** variable +name, we add indices in our notations but this cannot be robustly scaled to large model. Instead, we introduce +model names and a model hierarchy. This was done already earlier with the :code:`Thermal` and :code:`Reaction` +models. Let us name our two concentration models as :code:`Solid` and :code:`Elyte`. We obtain the following +graph. + +.. figure:: img/concreacgraph.png + :target: _images/concreacgraph.png + :name: concreacgraph + :width: 100% + :align: center + + Coupled reaction-concentration model + +We note that it becomes already difficult to read off the graph and it will become harder and harder as model +grow. We have developped visualization tool that will help us in exploring the model through their graphs. + +Given :code:`phi_s` and :code:`phi_e`, we can solve the problem of computing the evolution of the +concentrations. The *root* nodes are the two concentrations (the potentials are known) and the *tail* nodes are +the mass conservation equations. + +Finally, we can couple the model above with with the temperature, by *sewing* together the graphs. We name the +previous composite model as :code:`Masses` and keep the name of :code:`Thermal` for the thermal model. We +obtain the following + +.. figure:: img/tempconcreacgraph.png + :target: _images/tempconcreacgraph.png + :name: tempconcreacgraph + :width: 100% + :align: center + + Coupled Temperature-Concentration-Reaction graph + +New computational graphs are thus obtained by connecting existing graph, using a hierarchy of model. In the +example above, the model hierarchy is given by + +.. figure:: img/tempconcreacgraphmodel.png + :target: _images/tempconcreacgraphmodel.png + :name: tempconcreacgraphmodel + :width: 100% + :align: center + + Model hierarchy + +The graph of a parent model is essentially composed of the graphs of its child models with the addition of a +few new edges which connect the graphs of the child models. The graph of the parent model can also bring its +own new variables. + +Graph Setup and Implementation +============================== + +The implementation of a model can be decomposed into two steps. + +#. We setup the computational graph. +#. We implement the functions corresponding to each node with incoming edges. + +Our claim is that this decomposition **breaks the complexity** in the implementation of large coupled +models. Once the two steps above are done, a Newton loop in our simulator will consist of + +.. _assembly steps: + +#. Instantiation of the primary variables (the root nodes) as AD (Automatic Differentiation) variables +#. Evaluation of all the functions in a order that can be infered by the graph, as it gives us the relative + dependencie between all the variables +#. Assembly of the Jacobian obtained form the residual equations (the tail nodes) + +The Jacobian matrix with the residuals can be sent to a Newton solver which will return an update of the +primary variables, until convergence. All these three steps can by **automatised** as we will see later, so +that a user which wants to implement a new model can only focus on the two steps mentioned further up. + +We need now to provide the user with a framework for computational graph and functionalities to setup graphs +easily within this framework. Let review the functionalities we want to include. + +.. _reusability: + +The overall goals are readibility and reusabililty. For code reusability, we want to be able to reuse in an +easy way any function that have been implemented in existing models. For the graph framework it implies that +graphs can always be modified at any level. A modification of an existing model consists of changing its graph +and add or replace functions that have to be changed or replace but keeping **all the other functions +unchanged**. We should be able to setup our assembly :ref:`step 2` using these functions +untouched. We will see how we solve this requirement. + +A graph, in general, is determined by the nodes and edges. Typically a graph description is done by indexing +the nodes and edges are described by a pair of node index. In our case, the indexing is done internally in +processing of the model. At the setup level for the user, we want to use variable names (string) because they +are supposed to have a meaning for the user and a model designer is going to choose those carefully in order to +enhance the readibility of its model. When, we combine graphs we face the issue of shared names by the two +graphs. Since the models have been likely implemented independently, we have to deal with this issue. We solve +it by using a **name space** mechanism. For a given variable name, indices are frequently needed and should be +supported. A typical example is a chemical system which brings different species, each of them bringing a +concencentration variable. To get a generic implementation, it is impractical to deal with the names of each of +the species and we rather use indices, over which it is easy to iterate. A map between species name in index +can be conveniently introduced. We end up with the following structure for a variable name, a class called +:code:`VarName` see :battmo:`VarName` with the following properties + +.. code:: matlab + + classdef VarName + + properties + + namespace % Cell array of strings + name % String + dim % Integer + index % Array of integer or string ':' + + end + +Within a model (i.e. a graph) all the variables (i.e. nodes) have a unique name. A new model can be created by +combining existing models. Each of those should be assigned a unique name, which we be added to the name +space. We end up with a graph of unique names. The process is the same as module import in programming language +such as Python or Julia. + +We can use the example above to illustrate the mechanism. At the three different model levels +(:ref:`reaction model`, :ref:`coupled reaction-concentration model` and +:ref:`coupled temperature-reaction-concentration model`), the concentration of the +solid electrode takes different names + + +--------------------------------------------------------------------+--------------------------------+---------------+ + | model | namespace | name | + +--------------------------------------------------------------------+--------------------------------+---------------+ + | :ref:`reaction ` | :code:`{}` | :code:`'c_s'` | + +--------------------------------------------------------------------+--------------------------------+---------------+ + | :ref:`reaction-concentration ` | :code:`{'Reaction'}` | :code:`'c_s'` | + +--------------------------------------------------------------------+--------------------------------+---------------+ + | :ref:`temperature-reaction-concentration ` | :code:`{'Masses', 'Reaction'}` | :code:`'c_s'` | + +--------------------------------------------------------------------+--------------------------------+---------------+ + +We use two instances of the :ref:`concentration model` in the :ref:`coupled reaction-concentration +model`. Namespace is needed to distinguish between those, + + +-------------------+-----------+ + | namespace | name | + +-------------------+-----------+ + | :code:`{'Solid'}` | :code:`c` | + +-------------------+-----------+ + | :code:`{'Elyte'}` | :code:`c` | + +-------------------+-----------+ + +Let us introduce the code functionalities for constructing models. For the moment, we focus on the the nodes +(variable names). Later, we will look at the edges (functional dependencies). We use the :ref:`temperature +model` as an example. The class :battmo:`BaseModel` is, at its name indicates, the base class for +all models. We will introduce gradually the most usefull methods for this class. For our temperature model, we +start with + +.. code:: matlab + + classdef ThermalModel < BaseModel + + methods + + function model = registerVarAndPropfuncNames(model) + + %% Declaration of the Dynamical Variables and Function of the model + % (setup of varnameList and propertyFunctionList) + + model = registerVarAndPropfuncNames@BaseModel(model); + + varnames = {}; + % Temperature + varnames{end + 1} = 'T'; + % Accumulation term + varnames{end + 1} = 'accumTerm'; + % Flux flux + varnames{end + 1} = 'flux'; + % Heat source + varnames{end + 1} = 'source'; + % Energy conservation + varnames{end + 1} = 'energyCons'; + + model = model.registerVarNames(varnames); + + end + end + end + +The most impatient can have a look of the complete implementation of :battmo:`ThermalModel`. The method +:code:`registerVarAndPropfuncNames` is used to setup all that deals with the graph in a given model. We called +the method :code:`registerVarNames` to add a list of nodes in our graph given by :code:`varnames`. + +.. note:: + + The variable name is given by a single string here and not a instance of :battmo:`VarName`. This is a + syntaxic sugar and internally the variable name :code:`T` is converted to :code:`VarName({}, 'T', 1, ':')` + + To lighten the graph setup, we have introduced at several places syntaxic sugar. + +We can now instantiate the model, setup the computational graph. The graph is given as a +:battmo:`ComputationalGraphTool` class instance. This class provides some computational and inspection methods +that acts on the graph. + +.. code:: matlab + + model = ThermalModel(); + model = model.setupComputationalGraph(); + cgt = model.computationalGraph; + +We have written a shortcut for the two last lines + +.. code:: matlab + + cgt = model.cgt; + + +When the computational graph is setup, the property :code:`varNameList` of :battmo:`BaseModel` is populated +with :battmo:`VarName` variables. We will rarely look at this list directly. Instead, we use the method +:code:`printVarNames` in :battmo:`ComputationalGraphTool` which, as its name indicates, print the variables +that have been registered. + +.. code:: + + >> cgt.printVarNames() + + T + source + accumTerm + flux + energyCons + +Similary, we setup a :ref:`reaction model` as follows + +.. code:: matlab + + classdef ReactionModel < BaseModel + + methods + + function model = registerVarAndPropfuncNames(model) + + model = registerVarAndPropfuncNames@BaseModel(model); + + varnames = {}; + % potential in electrode + varnames{end + 1} = 'phi_s'; + % charge carrier concentration in electrode - value at surface + varnames{end + 1} = 'c_s'; + % potential in electrolyte + varnames{end + 1} = 'phi_e'; + % charge carrier concentration in electrolyte + varnames{end + 1} = 'c_e'; + % Electrode over potential + varnames{end + 1} = 'eta'; + % Reaction rate [mol s^-1 m^-2] + varnames{end + 1} = 'R'; + % OCP [V] + varnames{end + 1} = 'OCP'; + % Reaction rate coefficient [A m^-2] + varnames{end + 1} = 'j'; + + model = model.registerVarNames(varnames); + + end + end + end + +(For the impatient, the full implementation which includes the properties is available +:battmo:`here`). As expected, we obtain the following output + +.. code:: + + >> model = ReactionModel(); + >> cgt = model.cgt; + >> cgt.printVarNames + + phi_s + c_s + phi_e + c_e + OCP + j + eta + R + +Let us now couple the two models. We introduce a new model which has in its properties an instance of the +:code:`ReactionModel` and of the :code:`ThermalModel`. The name of the properties is use to determine the +namespace. We write + +.. code:: matlab + + classdef ReactionThermalModel < BaseModel + + properties + + Reaction + Thermal + + end + + methods + + function model = ReactionThermalModel() + + model.Reaction = ReactionModel(); + model.Thermal = ThermalModel(); + + end + + end + + end + +We can already instantiate this model (for the impatient, the full model setup is available :battmo:`here`). + +.. code:: + + >> model = ReactionThermalModel(); + >> cgt = model.cgt; + >> cgt.printVarNames(); + + Reaction.phi_s + Reaction.c_s + Reaction.phi_e + Reaction.c_e + Thermal.T + Reaction.OCP + Reaction.j + Thermal.accumTerm + Thermal.flux + Reaction.eta + Reaction.R + Thermal.source + Thermal.energyCons + +We now observe how the new model has all the variables from both the sub models and they have been assigned a +namespace which prevents ambiguities. In the printed form above, the name space components are joined with a +dot delimiter and added in front of the name. The :battmo:`VarName` variable that corresponds to the first +name in the printed list above is :code:`VarName({'Reaction'}, 'phi_s')` + +Let us now look at how we declare the edges, with corresponds for us to the function that update some of the +variables. For some of the variables, we declare the fact that the variable will be updated by calling a +function where the arguments are given by other variables (i.e. nodes) given in the graph. In this way we +obtain directed edges. The class to encode this information is :battmo:`PropFunction`. The properties for the +class are the following + +.. code:: matlab + + classdef PropFunction + + properties + + varname % variable name that will be updated by this function + + inputvarnames % list of the variable names that are arguments of the function + + modelnamespace % model name space + + fn % function handler for the function to be called + + functionCallSetupFn % function handler to setup the function call + + end + +A :code:`PropFunction` tells us that the variable with name :code:`varname` will be updated by the function +:code:`fn` which will only require in its evaluation the value of the variables contained in the list +:code:`inputvarnames`. In addition, we have the name space of a model where the parameters to evaluate the +function can be found. Earlier, we explained that most functions need external parameters to be evaluated and +those are stored in the properties of some model. The location of this model is given by +:code:`modelnamespace`. The function is going to called automatically in the assembly process (:ref:`step +2`). The property :code:`functionCallSetupFn` is used to setup this call. Let us now look at +the complete listing of the :ref:`thermal model` + +.. literalinclude:: scripts/ThermalModel.m + :language: matlab + +We have declared three property function using the method :code:`registerPropFunction` + +.. note:: + + The method :code:`registerPropFunction` offers syntaxic sugar, which is very important to keep the + implementation concise. If we did not use any syntaxic sugar, the declaration of the :code:`flux` property + function would be as follows + + .. code:: matlab + + fn = @ThermalModel.updateFlux; + inputvarnames = {VarName({}, 'T')}; + varnname = VarName({}, 'flux'); + + propfunction = PropFunction(varname, fn, inputvarnames, {}); + + model = model.registerPropFunction(propfunction); + +We can instantiate this model and use the :battmo:`ComputationalGraphPlot` tool to visualize the resulting +graph. + +.. code:: matlab + + model = ThermalModel(); + cgp = model.cgp(); % "cgp" stands for "computational graph plot" + cgp.plot(); + +We obtain the plot we already presented :ref:`above` + +.. figure:: img/tempgraph.png + :target: _images/tempgraph.png + :name: tempgraphcopy + :width: 100% + :align: center + + Temperature model graph + +We can use the :code:`printOrderedFunctionCallList` method of the :battmo:`ComputationalGraphTool` class to +print the sequence of function calls that is used to update all the variables in the model +:battmo:`ThermalModel`, which examplify how we can automatize the assembly. The order of the function +evaluation is computed from the graph structure. + +.. code:: + + >> cgt = model.cgt + >> cgt.printOrderedFunctionCallList + + Function call list + state = model.updateAccumTerm(state); + state = model.updateFlux(state); + state = model.updateEnergyCons(state); + +Similarly we implement the property functions of the reaction model, see :battmo:`here`. The +corresponding graph is plotted :ref:`above` + +For the sake of the illustration we introduce and :code:`UncoupledReactionThermalModel`, which consists only of +the following line (see also :battmo:`here `) + +.. literalinclude:: scripts/UncoupledReactionThermalModel.m + :language: matlab + +We can instantiate the model and plot the graph + +.. code:: matlab + + model = UncoupledReactionThermalModel + cgp = model.cgp + cgp.plot + +.. figure:: img/uncoupledreactemp.png + :target: _images/uncoupledreactemp.png + :name: uncoupledreactemp + :width: 100% + :align: center + + Uncoupled thermal reaction model. + +The variable name and graph structures are imported from both the submodels. The name of the model it +originates from is added to the name of each variable. We can clearly see that the two graphs of the sub-models +are uncoupled as no edge connect them to each other. + +We implement the coupling between the models, as announced :ref:`here`, using the following +setup (see also :battmo:`here`), which coupled the OCP to the temperature and the source +term of the energy equation to the reaction rate. + +.. literalinclude:: scripts/ReactionThermalModel.m + :language: matlab + +In this case, we obtain the following list of function calls + +.. code:: + + >> model = ReactionThermalModel(); + >> cgt = model.cgt; + >> cgt.printOrderedFunctionCallList; + + Function call list + state = model.updateOCP(state); + state.Reaction = model.Reaction.updateReactionRateCoefficient(state.Reaction); + state.Thermal = model.Thermal.updateAccumTerm(state.Thermal); + state.Thermal = model.Thermal.updateFlux(state.Thermal); + state.Reaction = model.Reaction.updateEta(state.Reaction); + state.Reaction = model.Reaction.updateReactionRate(state.Reaction); + state = model.updateThermalSource(state); + state.Thermal = model.Thermal.updateEnergyCons(state.Thermal); + +From this example, we can understand how we can fullfill the requirement we set :ref:`above`, +where we formulate the goal that we want to call a function without have to modify it at all, whereever in the +model hierarchy the variable that will be updated belongs to. For that, we use simple matlab structure +mechanism. Here, we sse that the values of the thermal variables (:code:`T`, :code:`flux`, ...) are stored in +the :code:`Thermal` field of the :code:`state` variable, so that when we send the variable +:code:`state.Thermal` to the function :code:`updateFlux` (for example), the variables coming from the other +submodel :code:`Reaction` are stripped off. The function :code:`updateFlux` implemented in the +:code:`ThermalModel` will only see a state variable with the fields it knows about, locally, at the level of +the model. + + + diff --git a/Documentation/computationalGraph/img/concgraph.png b/Documentation/computationalGraph/img/concgraph.png new file mode 100644 index 0000000000000000000000000000000000000000..b7df864a3cbecb3b9f4b9b7440e9205a5e4d93de GIT binary patch literal 15747 zcmeHuc{tR4-0o;IRE(u0+YBO)EtEaW*b^#6wmh<@EZI`FG(v?jiY$?(R6<#@^CUZ2 zvx{Ub5i-`X&H4O#p7(vvdC&X)ajxsV&L8hNuB$6ezxmDg_x*mB`*Yv-M4U6!ImmdF z5rsk>)YH|xfI{tdL7{dL(YxT4s1@(m@E3!-u9+ta#ledFp>s^_f~!#UUU~*v^wYZ! zA2`JIZYW+2UJ~@uy6k1_=HTUPbJHGWpnmbJI$jKW(a9cbVB_Uv>UPt`Qw*!;YAd09 z`Rft5o*%hhTgsBso~`l^fJ{Dl^+9zc#2tMiDEn!K&!$o~0A9K+Quy?ti%L;Loy$A38A>px6p5Q@N>XFli zJHjYp5WC=9kDcTLT~wnjBgyCd1Jt=-cEJP^Yy8qwyXt(&_{PetZ!L??BQCl5&vK)! zy?>#CeJBP;2PeJ_%a|wMS9bsQ7ZIoN;l@y0fBuc34^p=EUbDS(?;ChGn@y`oV^X_N z&JIkZvwHp_<%NYOn;Ww8sy3eajtsy%nxBZmkMG>zN>5(kO0#HQ>&ywd;C@(<_xKk| 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z1~ovCA>?FPd)DJX$B_W9&rW&tYO!JMnVJSjL4Qm9v-+KUP z9{4IJw|)O6NATM+MN;zd{B4k#uS?H(0_F2{zpiEOvT*7fw^fdw1_v?|6Q+d=nW^ zgWkHPX-~m$8x|hi#j)A1=g1r-DO}{m+-}iQOvHeAf*}=o76@^KV-Lw>4!V2qURP3f z%S*k_C?6hTk@>8$XB^dlDECUKMBq*y~i|A~lNhnAwN{^$z#HJyizHnY9om+%xi@d< z`l65SEf+K1w(U|mB8J1s2kvX|-VTF0A`{JbEv4o84#4&V%*r; gui + Computational Graph seealso References From 3083d9408b0edd306995629bc70113104d7cb1fa Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Tue, 10 Dec 2024 17:08:40 +0100 Subject: [PATCH 2/7] some addition in computational graph doc --- Documentation/computationalGraph/graphdoc.rst | 13 ++++++++++++- Documentation/index.rst | 2 +- 2 files changed, 13 insertions(+), 2 deletions(-) diff --git a/Documentation/computationalGraph/graphdoc.rst b/Documentation/computationalGraph/graphdoc.rst index 24d07bcde..316092db7 100644 --- a/Documentation/computationalGraph/graphdoc.rst +++ b/Documentation/computationalGraph/graphdoc.rst @@ -10,7 +10,18 @@ equations. The equations are added to the system of non-linear equation we solve evolution problem. In the computational graph, the nodes are given by the variables in the model. The directed edges represent the -functional dependency between the variables +functional dependency between the variables. + +The :battmo:`ComputationalGraphTool` class has two functions + +1. Serve as an **interactive** tool to design, manipulate and explore the computational graph of a model. The interactive functions can be discovered by running the method :code:`help` (see below). +2. From the computational graph, **automatically** identify + + 1. The unknown of the problems, also called *primary variables*. They corresponds to the root in the graph (see below) + 2. The *equations*, which are the variables located at the tail of the graph. The equations are solved when the value of the equation variables are equal to zero + 3. The function calls and the order they should be called to update all the intermediate variables that directly or indirectly enter in the definition of the equation. + + A simple introduction example ============================= diff --git a/Documentation/index.rst b/Documentation/index.rst index fde720a8d..fcc980271 100644 --- a/Documentation/index.rst +++ b/Documentation/index.rst @@ -16,7 +16,7 @@ juliabridge Electrolyser simulation gui - Computational Graph + Computational Graph seealso References From 8c5de46d110837e328dd1f712ce0d4130add5f1d Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Wed, 11 Dec 2024 10:48:22 +0100 Subject: [PATCH 3/7] added ParagraphFiller --- Utilities/Various/ParagraphFiller.m | 139 ++++++++++++++++++++++++++++ 1 file changed, 139 insertions(+) create mode 100644 Utilities/Various/ParagraphFiller.m diff --git a/Utilities/Various/ParagraphFiller.m b/Utilities/Various/ParagraphFiller.m new file mode 100644 index 000000000..887663694 --- /dev/null +++ b/Utilities/Various/ParagraphFiller.m @@ -0,0 +1,139 @@ +classdef ParagraphFiller + + properties + + margin = 4 + parlength = 40 + preventSplitCharacter = '~' + + end + + methods + + function parfill = ParagraphFiller(varargin) + + parfill = merge_options(parfill, varargin{:}); + + end + + function lines = getLines(parfill, str) + + words = parfill.splitInWords(str); + + done = false; + lines = {}; + while ~done + [done, words, lines] = parfill.addOneLine(words, lines); + end + + end + + function [done, words, lines] = addOneLine(parfill, words, lines) + + margin = parfill.margin; + parlength = parfill.parlength; + + if isempty(words) + done = true; + return + end + + lwords = cellfun(@(word) strlength(word), words); + + lwords(1 : end - 1) = lwords(1 : end - 1) + 1; % add for one space + + clwords = cumsum(lwords); + + ind = find(clwords > parlength, 1); + + if isempty(ind) + + done = true; + line = strjoin(words(1 : end), ' '); + lines = {lines{:}, line}; + return + + elseif ind == 1 + + % we have to accept this word + line = words{ind}; + lines = {lines{:}, line}; + if numel(words) == 1 + done = true; + else + done = false; + words = words(ind + 1 : end); + end + + else + + ind = ind - 1; + + if (clwords(ind) < parlength) && (clwords(ind + 1) <= (parlength + margin)) + ind = ind + 1; + end + + line = strjoin(words(1 : ind), ' '); + lines = {lines{:}, line}; + + if ind == numel(words) + done = true; + else + done = false; + words = words(ind + 1 : end); + end + + end + + end + + function words = splitInWords(parfill, str) + + words = {}; + + done = false; + while ~done + [done, str, words] = parfill.parseOneWord(str, words); + end + + end + + + function [done, str, words] = parseOneWord(parfill, str, words) + + if isempty(str) + done = true + return + end + + rexp = ['([ ]+|[' parfill.preventSplitCharacter '])']; + [startIndex, endIndex] = regexp(str, rexp, 'once'); + + if isempty(startIndex) + words = {words{:}, str}; + done = true; + return + else + done = false; + match = str(startIndex : endIndex); + if strcmp(match, '~') + str = str(endIndex + 1 : end); + rexp = ['[' parfill.preventSplitCharacter ']']; + [startIndex, endIndex] = regexp(str, rexp, 'once'); + if startIndex > 0 + words = {words{:}, str(1 : startIndex - 1)}; + end + str = str(endIndex + 1 : end); + else + if startIndex > 1 + words = {words{:}, str(1 : startIndex - 1)}; + end + str = str(endIndex + 1 : end); + end + end + + end + + end + +end From da6bde519ca7ea4ff74e925069ae74e1eba453f7 Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Wed, 11 Dec 2024 11:56:31 +0100 Subject: [PATCH 4/7] working on adding doc in graph --- .../ComputationalGraphTool.m | 95 ++++++++++++++++++- 1 file changed, 94 insertions(+), 1 deletion(-) diff --git a/Utilities/ComputationalGraph/ComputationalGraphTool.m b/Utilities/ComputationalGraph/ComputationalGraphTool.m index be13c1b9d..a61ff6e40 100644 --- a/Utilities/ComputationalGraph/ComputationalGraphTool.m +++ b/Utilities/ComputationalGraph/ComputationalGraphTool.m @@ -18,9 +18,14 @@ model + functionDocs % cell array. Each cell contains a struct describing the function documentation, with fields + % - name : function name + % - docstring : string describing the function + end properties + adjencyMatrix % Adjency matrix for the computational graph % - column index : output variable index (as in cgt.varNameList) % - row index : input variable (as in cgt.varNameList) @@ -385,7 +390,7 @@ function printPropFunctionCallList(cgt, propfunc, varargin) function nodestaticnames = getStaticVarNames(cgt) - % add the variables that are updated with no input arguments + % add the variables that are updated with no input arguments propfunctions = cgt.model.propertyFunctionList; varnames = {}; for iprop = 1 : numel(propfunctions) @@ -837,6 +842,94 @@ function printSubModelNames(cgt, model, parents) end end + function help(cgt) + % print help to terminal to get an overview of all the interactive functions + + parfill = ParagraphFiller('parlength', 60); + + if isempty(cgt.functionDocs) + cgt = cgt.setupFuncDocs(); + end + + functionDocs = cgt.functionDocs; + + callstrs = cellfun(@(functionDoc) functionDoc.callstr, functionDocs, 'un', false); + lcallstrs = cellfun(@(callstr) strlength(callstr), callstrs); + maxl = max(lcallstrs); + + for ifunc = 1 : numel(functionDocs) + + functionDoc = functionDocs{ifunc}; + + lines = parfill.getLines(functionDoc.docstring); + + formatstr = sprintf('%%-%ds %%s\n', maxl); + fprintf(formatstr, functionDoc.callstr, lines{1}); + for iline = 2 : numel(lines) + fprintf(formatstr, '', lines{iline}); + end + fprintf('\n'); + + end + + end + + function cgt = setupFuncDocs(cgt) + + functionDocs = {}; + + % printVarNames + + docstring = 'This function lists the name of all the variables declared in the model. They corresponds to the name of the nodes in the computational graph. When the function is called with an argument, it select the variables whose name is matched by the argument, in the sense that the argument is a substring of the variable name'; + + functionDoc.name = 'printVarNames'; + functionDoc.callstr = 'cgt.printVarNames'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printRootVariables + + docstring = 'This function prints the name of the variables that are detected as roots in the graph. Those variables will correspond to the primary variables, except those that have been declared as static. The static variables are not updated by the Newton solver as they are not considered as unknown. The developper should take care of updating those explicitly'; + + functionDoc.name = 'printRootVariables'; + functionDoc.callstr = 'cgt.printRootVariables'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printTailVariables + + docstring = 'This function prints the name of the variables that are detected as the tails in the graph. Those variables will correspond to the equations, except those that have been declared as extra variables. An equation variable, also called residual, is a variable that the solver will seek for its value to equal zero. We use Newton algorithm for that. The extra variables are variables that do not enter into the evaluation of the residuals but are usefull in a postprocessing of the solution.'; + + functionDoc.name = 'printTailVariables'; + functionDoc.callstr = 'cgt.printTailVariables'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % openPropFunction(cgt, nodename) + + docstring = 'This function prints the name of the variables that are detected as the tails in the graph. Those variables will correspond to the equations, except those that have been declared as extra variables. An equation variable, also called residual, is a variable that the solver will seek for its value to equal zero. We use Newton algorithm for that. The extra variables are variables that do not enter into the evaluation of the residuals but are usefull in a postprocessing of the solution.'; + + functionDoc.name = 'printTailVariables'; + functionDoc.callstr = 'cgt.printTailVariables'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + % printChildDependencyList(cgt, varname) + % printParentDependencyList(cgt, varname) + % printDependencyList(cgt, varname, direction) + % printPropFunctionCallList(cgt, propfunc, varargin) + % openPropFunction(cgt, nodename) + % printPropFunction(cgt, nodename) + % printTailVariables(cgt, nodename) + % printDetachedVariables(cgt) + % printOrderedFunctionCallList(cgt) + % printSubModelNames(cgt, model, parents) + + cgt.functionDocs = functionDocs; + end end From cac05c4a270465d02ffa3b65d614a94fd85e8e7b Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Wed, 11 Dec 2024 13:10:50 +0100 Subject: [PATCH 5/7] added doc strings for the help method --- .../ComputationalGraphTool.m | 82 +++++++++++++++---- 1 file changed, 66 insertions(+), 16 deletions(-) diff --git a/Utilities/ComputationalGraph/ComputationalGraphTool.m b/Utilities/ComputationalGraph/ComputationalGraphTool.m index a61ff6e40..5562479bf 100644 --- a/Utilities/ComputationalGraph/ComputationalGraphTool.m +++ b/Utilities/ComputationalGraph/ComputationalGraphTool.m @@ -850,7 +850,7 @@ function help(cgt) if isempty(cgt.functionDocs) cgt = cgt.setupFuncDocs(); end - + functionDocs = cgt.functionDocs; callstrs = cellfun(@(functionDoc) functionDoc.callstr, functionDocs, 'un', false); @@ -888,6 +888,16 @@ function help(cgt) functionDocs{end + 1} = functionDoc; + % openPropFunction(cgt, nodename) + + docstring = 'This function sends you in the matlab editor to the place in the code where the variable is updated. If the namedoes not match a unique variable name, a list of matching ones is given and the user should enter the number given in the list for the variable he/she is interested in'; + + functionDoc.name = 'openPropFunction'; + functionDoc.callstr = 'cgt.openPropFunction(name)'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + % printRootVariables docstring = 'This function prints the name of the variables that are detected as roots in the graph. Those variables will correspond to the primary variables, except those that have been declared as static. The static variables are not updated by the Newton solver as they are not considered as unknown. The developper should take care of updating those explicitly'; @@ -908,25 +918,65 @@ function help(cgt) functionDocs{end + 1} = functionDoc; - % openPropFunction(cgt, nodename) + % printChildDependencyList - docstring = 'This function prints the name of the variables that are detected as the tails in the graph. Those variables will correspond to the equations, except those that have been declared as extra variables. An equation variable, also called residual, is a variable that the solver will seek for its value to equal zero. We use Newton algorithm for that. The extra variables are variables that do not enter into the evaluation of the residuals but are usefull in a postprocessing of the solution.'; + docstring = 'This functions prints the list of the function calls that will be used to update all the variables up to the residuals. The list is ordered to obey the dependency relationships that are declared in the graph'; - functionDoc.name = 'printTailVariables'; - functionDoc.callstr = 'cgt.printTailVariables'; + functionDoc.name = 'printOrderedFunctionCallList'; + functionDoc.callstr = 'cgt.printOrderedFunctionCallList'; functionDoc.docstring = docstring; - functionDocs{end + 1} = functionDoc; - % printChildDependencyList(cgt, varname) - % printParentDependencyList(cgt, varname) - % printDependencyList(cgt, varname, direction) - % printPropFunctionCallList(cgt, propfunc, varargin) - % openPropFunction(cgt, nodename) - % printPropFunction(cgt, nodename) - % printTailVariables(cgt, nodename) - % printDetachedVariables(cgt) - % printOrderedFunctionCallList(cgt) - % printSubModelNames(cgt, model, parents) + functionDocs{end + 1} = functionDoc; + + % printChildDependencyList + + docstring = 'Given a variable, prints the list of the variables that depends on it (children in the directed graph). The variables are given with the distance to the input variable. The distance gives an idea on how far the variable is in the evaluation tree. More precisely, in an acyclic directed graph, the distance corresponds to number of nodes that separates two nodes using the shortest path to connect them.'; + + functionDoc.name = 'printChildDependencyList'; + functionDoc.callstr = 'cgt.printChildDependencyList(name)'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printParentDependencyList + + docstring = 'Given a variable, prints the list of the variables that the variables depends on (parents in the directed graph). The variables are given with the distance to the input variable. The distance gives an idea on how far the variable is in the evaluation tree. More precisely, in an acyclic directed graph, the distance corresponds to number of nodes that separates two nodes using the shortest path to connect them.'; + + functionDoc.name = 'printParentDependencyList'; + functionDoc.callstr = 'cgt.printParentDependencyList(name)'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printPropFunctionCallList + + docstring = 'Given a variable name, this function prints the list of the function calls that will be used to update this variables. The list is ordered to obey the dependency relationships that are declared in the graph'; + + functionDoc.name = 'printPropFunctionCallList'; + functionDoc.callstr = 'cgt.printPropFunctionCallList(name)'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printPropFunction + + docstring = 'Given a variable name, this function prints the correponding PropFunction object attached to this variable. It includes the function call and the list of the arguments the function depends on'; + + functionDoc.name = 'printPropFunction'; + functionDoc.callstr = 'cgt.printPropFunction(name)'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; + + % printSubModelNames + + docstring = 'This function prints the list of the sub-models that constitutes the main model'; + + functionDoc.name = 'printSubModelNames'; + functionDoc.callstr = 'cgt.printSubModelNames'; + functionDoc.docstring = docstring; + + functionDocs{end + 1} = functionDoc; cgt.functionDocs = functionDocs; end From 7a8ad97514957db63938e771d55bd7abf3844336 Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Wed, 11 Dec 2024 14:17:32 +0100 Subject: [PATCH 6/7] more in help method in ComputationalGraphTool --- .../ComputationalGraphTool.m | 144 ++++++++++++++++-- 1 file changed, 129 insertions(+), 15 deletions(-) diff --git a/Utilities/ComputationalGraph/ComputationalGraphTool.m b/Utilities/ComputationalGraph/ComputationalGraphTool.m index 5562479bf..2ca187e47 100644 --- a/Utilities/ComputationalGraph/ComputationalGraphTool.m +++ b/Utilities/ComputationalGraph/ComputationalGraphTool.m @@ -842,34 +842,148 @@ function printSubModelNames(cgt, model, parents) end end - function help(cgt) + + function help(cgt, varargin) % print help to terminal to get an overview of all the interactive functions - parfill = ParagraphFiller('parlength', 60); + cgt = cgt.setupFuncDocs(); + + functionDocs = cgt.functionDocs; + names = cellfun(@(functionDoc) functionDoc.name, functionDocs, 'un', false); + + + if nargin > 1 + + option = varargin{1}; + + parsed = false; + + if ismember(option, {'printAll', 'oneline', 'help', 'printFunctions'}) + parsed = true; + if strcmp(option, 'oneline') + oneline = true; + option = 'printAll'; + end + end + + if ~parsed + + funcinds = regexpSelect(names, option); + if ~isempty(inds) + option = 'printSelected' + parsed = true; + end - if isempty(cgt.functionDocs) - cgt = cgt.setupFuncDocs(); + end + + assert(parsed, 'option could not be parsed'); + + else + option = 'printAll'; + end + + if strcmp(varargin{end}, 'oneline') + oneline = true; + else + oneline = false; end - functionDocs = cgt.functionDocs; + parfill = ParagraphFiller('parlength', 80); + if oneline + parfill.parlength = Inf; + end + + if ismember(option, {'printAll', 'help'}) + + fprintf('Help for interactive use of the computational graph tool\n\n'); + + str = 'The computational graph can be used interactively to discover and help the design of new models.'; + parfill.print(str); + fprintf('\n'); - callstrs = cellfun(@(functionDoc) functionDoc.callstr, functionDocs, 'un', false); - lcallstrs = cellfun(@(callstr) strlength(callstr), callstrs); - maxl = max(lcallstrs); + str = 'The help function can take the following arguments:'; + parfill.print(str); + fprintf('\n'); + + args = {}; - for ifunc = 1 : numel(functionDocs) + arg.name = 'help'; + arg.str = 'print only instruction for the help function'; + args{end + 1} = arg; + + arg.name = 'printAll'; + arg.str = 'print everything, particular help for all of the interactive functions. This is the default argument.'; + args{end + 1} = arg; + + arg.name = 'interactive_function'; + arg.str = 'print the help for te given interactive function. A substring can be given resulting in printing all the functions that match this substring.'; + args{end + 1} = arg; - functionDoc = functionDocs{ifunc}; + largs = cellfun(@(arg) strlength(arg.name), args); + maxlargs = max(largs) + 2; - lines = parfill.getLines(functionDoc.docstring); + for iarg = 1 : numel(largs) + + arg = args{iarg}; + + lines = parfill.getLines(arg.str); + + formatstr = sprintf('%%-%ds %%s\n', maxlargs); + fprintf(formatstr, ['''', arg.name, ''''], lines{1}); + for iline = 2 : numel(lines) + fprintf(formatstr, '', lines{iline}); + end + if ~oneline + fprintf('\n'); + end - formatstr = sprintf('%%-%ds %%s\n', maxl); - fprintf(formatstr, functionDoc.callstr, lines{1}); - for iline = 2 : numel(lines) - fprintf(formatstr, '', lines{iline}); end + fprintf('\n'); + str = 'if the string ''online'' is added at the end of the argument list, the output will not be formated but written as a single line (shorter output)'; + parfill.print(str); + + end + if ismember(option, {'printAll', 'printFunctions'}) + + option = 'printSelected'; + funcinds = (1 : numel(functionDocs)); + + end + + if strcmp(option, 'printSelected') + + fprintf('\n') + parfill.print('Description of interactive functions for the computational graph'); + fprintf('\n') + + functionDocs = functionDocs(funcinds); + + callstrs = cellfun(@(functionDoc) functionDoc.callstr, functionDocs, 'un', false); + lcallstrs = cellfun(@(callstr) strlength(callstr), callstrs(funcinds)); + maxl = max(lcallstrs); + + if ~oneline + parfill.parlength = 60; + end + + for ifunc = 1 : numel(functionDocs) + + functionDoc = functionDocs{ifunc}; + + lines = parfill.getLines(functionDoc.docstring); + + formatstr = sprintf('%%-%ds %%s\n', maxl); + fprintf(formatstr, functionDoc.callstr, lines{1}); + for iline = 2 : numel(lines) + fprintf(formatstr, '', lines{iline}); + end + if ~oneline + fprintf('\n'); + end + + end end end From 9921203b2ad1a7e58cfafdfc8016dd7d6ff90a47 Mon Sep 17 00:00:00 2001 From: Xavier Raynaud Date: Wed, 11 Dec 2024 14:17:55 +0100 Subject: [PATCH 7/7] more in ParagraphFiller --- Utilities/Various/ParagraphFiller.m | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/Utilities/Various/ParagraphFiller.m b/Utilities/Various/ParagraphFiller.m index 887663694..673ffccbf 100644 --- a/Utilities/Various/ParagraphFiller.m +++ b/Utilities/Various/ParagraphFiller.m @@ -18,6 +18,11 @@ function lines = getLines(parfill, str) + if parfill.parlength == Inf + lines = {str}; + return + end + words = parfill.splitInWords(str); done = false; @@ -28,6 +33,17 @@ end + function print(parfill, str) + % print directly the lines + + lines = parfill.getLines(str); + + for iline = 1 : numel(lines) + fprintf('%s\n', lines{iline}); + end + + end + function [done, words, lines] = addOneLine(parfill, words, lines) margin = parfill.margin;