Classifications

• • G—PHYSICS
  • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
  • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
  • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
  • G16C20/10—Analysis or design of chemical reactions, syntheses or processes
• • G—PHYSICS
  • G06—COMPUTING OR CALCULATING; COUNTING
  • G06F—ELECTRIC DIGITAL DATA PROCESSING
  • G06F30/00—Computer-aided design [CAD]
  • G06F30/20—Design optimisation, verification or simulation

Definitions

• the invention relates to computer simulation of the real world, and in particular of the temporal evolution of mediums subject to physical and / or chemical and / or biological phenomena.
• simulation devices are generally based on a modeling of physical and / or chemical and / or biological phenomena in the form of differential equations.
• the computer simulation must rely on iterative methods, which pass from a current state of the system considered to a next state of this same system.
• Each system is generally broken down into subsystems or meshes whose respective evolutions are calculated in parallel, in a synchronous manner. Consequently, the state of the system at time T + l results from the parallel application of the phenomena selected to the state of each cell at time T, without being concerned with the consequences that this can induce between cells.
• this simulation technique does not favor modifications tions of the simulation parameters during work, nor the combination of models of different natures, which affects its generality of application.
• the invention therefore aims to improve the situation.
• This device is characterized by the fact that it includes software for simulating by objects the joint evolution of at least some of the activated objects, comprising:
• interaction objects each containing the designation of at least one of the state objects and of at least one function applicable to at least one of these state objects, and defining the topology at all times of the simulated system
• a simulation manager capable of working in sequences on a selection of interaction objects, and of activating each interaction object only once during each sequence, in an order varying at least partially randomly from one sequence to another, so as to apply each of its functions to the current state of each state object it designates to change its state to a new current state.
• the device according to the invention operates in an asynchronous mode, since the respective states of the activated objects vary one after the other within each sequence, taking account of the respective states of the other activated objects, and chaotic, because the processing order of each activated object varies randomly from one sequence to another. It is possible to activate or delete at any time (i.e. in real time) one or more objects, in order to modify the working conditions and / or the simulated system without having to start the simulation all over again , which gives the device a real interactive character.
• the simulation software can also include internal interaction objects containing the designation of a single state object and of at least one function applicable to this state object, and mutual interaction objects containing the designation of at least two state objects and at least one function applicable to property data of these designated state objects.
• At least some of the state objects can comprise a property datum which represents an intensive quantity
• / or at least some of the interaction objects can comprise a function involving an extensive or intensive quantity
• the simulation software can include object classes that define structures of state objects and interaction objects. The state and interaction objects are then derived from these classes by instantiation.
• the simulation software can include a scheduler capable of operating either in a real-time mode .; in which it operates according to a chosen frequency, that is to say in a virtual time mode, in which it operates periodically but for variable durations from one period to another.
• FIG. 1 very schematically illustrates, in the form of functional blocks, a computer equipped with an exemplary embodiment of a simulation device according to the invention
• FIG. 2 is a flowchart detailing an example of operation of a device according to the invention.
• the invention relates to a real-world, interactive simulation device.
• a simulation device according to the invention D can be installed in a computer C comprising an operating system OS and processing and calculation means CPU suitable for operation in a multitasking mode, such as that offered by the oRis environment, described in particular in the document "Multi-agent systems", pages 499 to 524, RSTI - TSI, 21/2002.
• a multi-tasking environment is particularly well suited to programming by activated objects, for example in C ++ or Java language.
• the oRis multitasking environment is coupled, like the device D which is illustrated, to a compiler (here called "object programming compiler”).
• the oRis environment can be coupled, like the device D which is illustrated, with a translator in C ++ language (here called "object programming interpreter") in order to improve its efficiency by compilation.
• This interpreter can even be adapted so as to constitute an online compiler in which the code executed is a code compiled online and modifiable dynamically.
• Such a multi-tasking environment, constituting an evolution of oRis, is known by the name ARéVi.
• the device D includes software for simulating the joint evolution of activated objects (here called "general simulator”). More precisely, this simulation software (or general simulator) comprises objects which can be broken down into two groups.
• a first group (called “group of state objects”) comprises so-called “state objects” each containing one or more data of space (X, Y, Z) and / or of time (T) and / or one or more property data (or parameters, or even attributes), which together define a current state for the concerned state object.
• the interaction object may not designate the state object, the latter then being implicitly designated.
• the space-time datum of a state object can be reduced to only time.
• At least some of the state objects include a property data which represents an intensive quantity.
• an object and state may be a non-localized volume
• a property datum may be a concentration of a chemical substance
• a state object may be a volume mesh located in space
• a space datum may be the geometric location in a chosen frame of reference
• a property datum perhaps a chemical concentration or the temperature inside a mesh
• a second group (called “interaction object group”) includes so-called objects
• interaction each containing the designation of at least one of the state objects and of at least one function applicable to at least one of these designated state objects.
• a function can thus designate a method, or a process, or even a behavior to be implemented.
• At least some of the interaction objects include property data which represents an intensive or extensive quantity.
• an interaction object may be a chemical reaction which manipulates the property data "concentration (s)" of the state object "volume”, and the chemical reaction may be characterized by a "reaction rate” parameter which may depend on the "concentration (s)” property data.
• an interaction object may be a "thermal diffuser" which balances the temperature property data between two adjacent meshes, and the thermal diffuser can be characterized by the parameter "thermal conductivity”.
• Each interaction object (or activity) is therefore associated with at least one state object by a function, and a state object can be associated with several interaction objects (or activities).
• a function only modifies the parameters of the state object or objects with which it is associated, without modifying the parameters of the other state objects and interaction objects.
• the characteristics of the state objects can make it possible to choose the function associated with the interaction objects or to modify their characteristics.
• a function can be changed temporarily or permanently depending on the parameters of an associated status object.
• an interaction object can constitute a defined interface, generally with an orientation, between two so-called “source” and “target” media (possibly confused) constituting state objects.
• the interface then makes the link between the two environments, which are in connection at a given time (notion of strong synchronicity), and modifies their respective parameters (for example, the interface can be a difference in density between two environments which causes molecular diffusion at a certain rate).
• any type of interface can be envisaged, and in particular transport interfaces (for example of molecules, heat, current, and the like), and relaxation interfaces (for example of chemical or nuclear reactions). Consequently, a medium may not have a spatial extension, this being induced, like the possible speeds, by one or more interfaces. Furthermore, an activity applied to a medium can modify the medium, such as relaxation phenomena, which corresponds to an internal self-activation.
• the simulation software also includes a simulation manager coupled to groups of state objects and interaction objects and arranged so as to create its own sequencer or scheduler (or in English "scheduler ' " ) in order to work sequentially on a selection of interaction objects from said group of interaction objects. More specifically, the simulation manager is responsible for activating only once during each sequence, under the control of the sequencer (or scheduler) that it creates for on occasion, each interaction object selected, in an order which varies at least partially randomly from one sequence to another, in order to apply each of its functions to the current state of each state object which it designates so as to make its state evolve towards a new current state.
• the user first of all chooses, in a step 10, from the first and second groups of objects, one or several state objects and one or more interaction objects which relate to this or these chosen state objects, so that the device D simulates the spatio-temporal evolution of the system represented by said chosen objects. This "pre-activates" each interaction object chosen within the simulation software.
• the simulation manager initializes a sequence counter by placing the value n of the counter at 1, and creates a list of state objects and interaction objects.
• Activation and application (or execution) of each function to each selected status object constitute step 40.
• the simulation manager deletes from the list of interaction objects of the sequence in progress the interaction object that it has just applied.
• the simulation manager performs a test intended to determine if there remain other interaction objects to apply in the list of interaction objects of the current sequence.
• the simulation manager returns to step 30 in order to randomly select a remaining interaction object. As indicated above, it then activates this new selected interaction object and applies each of its functions to the current state of each state object, possibly modified by activating the previous interaction object (which can no longer be used in the current sequence).
• the simulation manager reproduces these operations (selection-activation, application and update (s)) as many times as there are interaction objects selected in its list of interaction objects, so that each function of each interaction object is applied only once to each activated state object with which it is associated.
• the simulation manager increments by a unit, in a step 70, the current value n of the sequence counter.
• this step 70 includes a test on the number of sequences to be performed. If the number of sequences performed is equal to the maximum number provided, the simulation manager ends the simulation. On the other hand, if at least one sequence remains to be performed, the simulation manager returns to step 20 to perform a new sequence corresponding to an instant T + l, T + 2, ..., T + n. It then repeats the above operations for each new sequence.
• the duration of the simulation depends on the application concerned, or on the configuration chosen by the user taking into account the application.
• the simulation can be interrupted at any time by the user using a stop instruction transmitted to the simulation software via a man / machine interface of the computer C. It is important to note that a simulation interrupted at the request of a user can be resumed later.
• the user can at any time intervene in a simulation, either in the form of an "avatar" to interact himself with the object of the simulation, for example the medium, either to add to, or remove from, its selection one or more state objects and / or one or more interaction objects.
• the user can also decide to modify at least partially the definition (or structure) of one or more state or interaction objects.
• a first example concerns the simulation of chemical kinetics within a chemical reactor.
• the chemical reactor constitutes a state object representing a medium comprising chemical substances, and within which N chemical reactions can occur constituting as many interaction objects.
• the chemical reactor state object is for example associated with property data representing the concentrations (C1 (T), C2 (T), ..., Cn (T)) at time T of the n chemical substances present initially in the reactor. These concentrations here define the state (at time T) of the chemical reactor state object, whose temporal evolution we want to simulate.
• each chemical reaction interaction object is for example associated with a function representing the behavior of the reaction: first, we read the concentrations (C1 (T), C2 (T), ..., Cn (T )) in the course of the reactants present at time T in the chemical reactor, in a second step the reaction rate V which is dependent on the concentrations of the reactants present in the chemical reactor is calculated, and in a third step the concentrations of the reagents and products after a time dT at reaction speed V.
• each interaction object acts only on a single state object, so that it constitutes an internal interaction object.
• the user will therefore choose his state object (i.e. the initial composition of his chemical reactor) and his N interaction objects (i.e. the N reactions chemicals that are involved due to the chosen composition).
• the simulation manager can then start its sequential processing.
• This interaction object begins a first sequence by randomly selecting one of the N interaction objects chosen.
• the manager updates the concentrations (C1 (T), C2 (T), ..., Cn (T)) of the reagents.
• it randomly selects one of the N-1 remaining interaction objects in order to activate it and to apply its function to the new current state of the single state object. It reproduces these operations N times so that each function of each interaction object is applied only once to the state object.
• the first sequence is then finished.
• the manager then begins a new sequence, corresponding to time T + 1, if necessary, by repeating the above operations.
• the simulation ends when there are no more reagents to produce products, or when the user sends a stop instruction to the simulation software.
• a second example concerns the simulation of the molecular diffusion of M diffusers within a space divided into K meshes.
• Each of the K meshes constitutes a state object characterized, for example, by position data (or topographic or geographic location in a 3D coordinate system) and by property data representing the concentrations (C1 (T), C2 (T) , ..., Cn (T)) at time T of n chemicals (SI, S2, ..., Sn) present in the mesh. These concentrations define here the state (at time T) of the mesh.
• each diffuser is for example associated with a function representing its behavior: in a first step we read the concentration Ci (T) of the substance Si to be diffused in each of the two meshes, in a second step one calculates the quantities to diffuse (for example by using the generalized law of Fick), and in a third time one modifies the concentration of the diffuser Si in each of the two meshes after a time dT at the speed of diffusion V.
• the data of property here represent the attributes (or parameters) of the function (behavior of the diffuser).
• each interaction object acts on two state objects, so that it constitutes an object of mutual interaction.
• each interaction object here has a conventional structure (or definition) based on at least one function designating at least one state object, as well as possibly parameters or rule (s), or even law (s) , linked to the function and constituting property data.
• their structure can be more complex, for example when it includes one or more interaction sub-objects.
• the meshes are here of the three-dimensional (3D) type, but in certain applications they can be of the two-dimensional (2D), or even one-dimensional (1D) type.
• the user will therefore choose his K state objects (that is to say the K diffusion meshes) and his M interaction objects (that is to say the M diffusers) .
• the simulation manager can then start its sequential processing.
• the manager updates the concentrations (C1 (T), C2 (T), ..., Cn (T)) of the substances (SI, S2, ..., Sn) in each of the K meshes.
• the manager then begins a new sequence, corresponding to time T + 1, if necessary, by repeating the above operations.
• the simulation ends when the concentrations (C1 (T), C2 (T), ..., Cn (T)) of the chemical substances (SI, S2, ..., Sn) are respectively identical in each of the K meshes, or when the user sends a stop instruction to the simulation software.
• the two preceding examples can be combined so as to simulate the evolution of chemical kinetics and molecular diffusion within the same vein.
• each chemical reactor is for example associated with position data (or geographic location in a 3D coordinate system) and with property data representing the concentrations (C1 (T), C2 (T), ..., Cn (T)) to the instant T of n chemical substances (SI, S2, ..., Sn) present in the mesh.
• concentrations define here the state (at time T) of the mesh.
• N + M are chosen interaction objects constituting N chemical reactions and M diffusers.
• Each chemical reaction is also, for example, associated with a function representing the behavior of the reaction: firstly we read the concentrations (C1 (T), C2 (T), ..., Cn (T)) in progress of the reactants present at the instant T in the chemical reactor, in a second stage the reaction rate V which depends on the concentrations of the reactants present in the chemical reactor is calculated, and in a third stage the concentrations of the reactants and of the products are modified after a time dT at the reaction speed V.
• Each diffuser is also, for example, associated with a function representing its behavior: firstly we read the concentration Ci (T) of the substance Si to be diffused in each of the two meshes, secondly we calculate the quantities to be diffused (for example by using the generalized law of Fick), and in a third time one modifies the concentration of the diffuser Si in each of the two meshes after a time dT at the speed of diffusion V.
• the property data represent the attributes (or parameters) of the function (behavior of the diffuser).
• each sequence includes N + M random draws making it possible to successively apply the functions of the N + M interaction objects to the K chemical reactors.
• the invention can be applied to much more complex applications than those presented above by way of illustrative example. It also applies to simpler applications in which the software only intervenes on a single activated status object, using a single internal interaction object.
• at least one of the state objects can have a complex structure (or definition) based on one or more state sub-objects (having the conventional structure of a state object), possibly associated with one or more interaction sub-objects (presenting the classic structure of an interaction object).
• Annex XI begins, at A, with "# incîude” declarations which it is unnecessary to detail since they are well known to those skilled in the art. Then, in B, is declared an interface class, associated with the middle class treated in detail in C. After the header of class Cl, the middle class includes the declaration of specific methods C20 to C30, then in C4 a function (or method) "activate", and finally protected variables set out in C5. In annex XI, the method declarations (or functions) are simplified from the type / parameter definitions, since the skilled person will find these in the detailed statement of each method.
• variable "_it" which is of type ArRef (class specific to the ARéVi environment).
• Vrml 3D form
• the Vrml code allows you to do 3D visualization online. This form is defined by a character string in accordance with the Vrml syntax described for example at http://www.vrml.org. This shape is then visualized and colored. Section C 13 associates with the medium an activity intended to trigger the activate method of section Cl 4.
• Item C14 is a destroyer of the medium state object.
• the activate method to be applied to the medium is defined in C4. It makes it possible to link an indication of color to the indication of density, and more precisely to change the color by random drawing. In other words, we modify the red, green, blue attributes of the medium each time activate is applied (or activated).
• Item B12 is a destructor of the interface interaction object.
• the activate method of the interface is defined in B4. It is a question of calculating a dif usivity according to a density of source medium and a density of target medium, in order to propagate the difference between the two densities, if at least this difference is significant.
• the difference noted “delta” is calculated as the application of a diffusivity function to the density of source medium rhos, reduced by the density of target medium rhot. To do this, we first ask the source medium and the target medium what their respective densities are. Then, we calculate the absolute value of the color differences. If this absolute value is greater than a chosen value (here equal to 0.01), the lowest density is increased and the highest density is decreased. Then, the values are updated at a chosen speed.
• the items B60-B63 allow you to define the type of 3D viewing windows that will be used by the application.
• section S10 initializes a scheduler in virtual time, that is to say that its operation is not required to respect real time, but each of its iterations logically represents, not physically, a duration one millisecond (1 ms).
• the scheduler can also operate in real time. In this case, each of its iterations physically lasts a chosen period.
• the section S20 allows to initialize the dimensions of the medium thanks to the arguments of the command line.
• the section S21 makes it possible to create and initialize the environments.
• Section S22 is used to create and initialize the interfaces.
• the items S31 and S32 provide an auxiliary display, which is done here by the special communication channel with the screen called "error flow”.
• Item S41 displays the scene to be processed, under selected perspective conditions.
• item S50 is the main main program which initializes the operation of the system. More specifically, this program first creates a 3D system, then it calls it to activate the method given in section S10 so that it creates the scheduler (or sequencer), the media and the interface.
• the transition between the representation of appendix X2 and the detailed code of appendix XI is considered to be accessible to the skilled person, as soon as an example has been given.
• the invention finds numerous applications in many technical fields, and in particular in the fields of chemistry, pharmacy, physics, aeronautics, architecture, in particular naval (for example for the behavioral study of a boat or an offshore platform, replacing and / or complementing the hull basins), medicine, in particular within the framework of the study of the development and treatment of certain diseases (by for example cancers) or reaction mechanisms (for example activation of insulin), ergonomics, in particular for the production of equipment specifically adapted for disabled people, and in the field of road traffic.
• the invention is not limited to the embodiments of the simulation device described above, only by way of example, but it encompasses all the variants that a person skilled in the art may envisage within the framework of the claims below. after.
• MyViewer public Examiner3D ⁇ public: AR_CLASS (MyViewer) AR_CONSTRUCTOR (MyViewer) protected: virtual void _onKeyPress (const Viewer3D :: KeyPressEvent &evt); ⁇ ;
• MyViewer MyViewer (ArCW & arCW): Examiner3D (arCW) ⁇
• B62 MyViewer:: ⁇ My Viewer (void) ⁇

Landscapes

• Engineering & Computer Science (AREA)
• Theoretical Computer Science (AREA)
• Physics & Mathematics (AREA)
• Chemical & Material Sciences (AREA)
• Computing Systems (AREA)
• Life Sciences & Earth Sciences (AREA)
• Bioinformatics & Cheminformatics (AREA)
• Bioinformatics & Computational Biology (AREA)
• Crystallography & Structural Chemistry (AREA)
• Chemical Kinetics & Catalysis (AREA)
• Analytical Chemistry (AREA)
• Computer Hardware Design (AREA)
• Evolutionary Computation (AREA)
• Geometry (AREA)
• General Engineering & Computer Science (AREA)
• General Physics & Mathematics (AREA)
• Management, Administration, Business Operations System, And Electronic Commerce (AREA)

Applications Claiming Priority (2)

Publications (1)

Family

ID=34707952

Family Applications (1)

Country Status (6)

Families Citing this family (5)

Family Cites Families (3)

• 2004
  • 2004-01-20 FR FR0400488A patent/FR2865297B1/fr not_active Expired - Fee Related
• 2005
  • 2005-01-20 WO PCT/FR2005/000124 patent/WO2005081141A2/fr not_active Ceased
  • 2005-01-20 EP EP05717454A patent/EP1706834A2/de not_active Withdrawn
  • 2005-01-20 JP JP2006550233A patent/JP2007524162A/ja active Pending
  • 2005-01-20 CA CA002552821A patent/CA2552821A1/fr not_active Abandoned
  • 2005-01-20 US US10/586,610 patent/US20070156381A1/en not_active Abandoned

Non-Patent Citations (1)

Also Published As

Similar Documents

Legal Events