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Simulation parameter determination method

  • US 7,729,892 B2
  • Filed: 05/30/2007
  • Issued: 06/01/2010
  • Est. Priority Date: 05/30/2006
  • Status: Expired due to Fees
First Claim
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1. A method of implementing a computer simulation to determine elemental parameters utilizable to reproduce, through computer simulated calculation, experimentally measured values of characteristics or properties of a plurality of analysis objects of any of a plurality of kinds of molecules, materials, parts or structures, where each analysis object is composed of one or more elements and each element of each analysis object has a corresponding elemental type of a plurality of elemental types or has one of a plurality of elemental attribute values, the method comprising:

  • (1) storing input data from an input file into a memory unit, the input data specifying;

    (1-1) an acceptable error ε

    value that corresponds to a maximum acceptable value for a difference between calculated values obtained through simulated calculation and experimental values;

    (1-2) a convergence threshold τ

    that corresponds to a standard value for judging convergence of calculated values;

    (1-3) information necessary for calculating a respective value of each analysis object, and experimental values for each analysis object; and

    (1-4) each corresponding elemental type for each element of each analysis object, and each elemental attribute value of each element of each analysis object,(2) executing pre-processing operations using the input data stored in the memory unit comprising;

    (2-1) initializing a respective elemental parameter value for each element of each analysis object having a corresponding elemental type according to a respective initialization value for the corresponding elemental type and setting a respective elemental parameter value for each element that does not have a corresponding elemental type as undetermined; and

    (2-2) sorting an arrangement order of the analysis objects from lowest to highest number of elements of each analysis object for which the respective elemental parameter value is undetermined utilizing a respective data set for each of the analysis objects that specifies the respective elemental parameter value of each element for the analysis object;

    (3) generating a calculation order list by;

    (3-1) selecting each analysis object from the plurality of analysis objects that has no more than one element for which the respective elemental parameter value is undetermined, and(3-2) selecting a first analysis object from the plurality of analysis objects that has no more than one element for which the respective elemental parameter value is undetermined, and(3-3) generating the calculation order list according to the arrangement order of analysis objects;

    (4) solving a one-variable equation for the respective value of each analysis object by;

    (4-1) where the analysis object at a top of the calculation order list has at least one element for which the respective elemental parameter value is undetermined, iteratively solving the one-variable equation for determination of the undetermined respective elemental parameter values for the elements of the analysis object at the top of the calculation order list until an amount of change between iterations of the respective value for the analysis object according to the respective elemental parameter values is less than the convergence threshold;

    (4-2) calculating a calculation error as a difference between the value calculated for said analysis object at the top of the calculation order list using the respective elemental parameter values for the elements of the analysis object and a respective experimental value for the analysis object;

    (4-3) comparing an absolute value of said calculation error to said acceptable error;

    (4-4) where said calculation error for said analysis object at the top of the calculation order list is greater than the acceptable error, resetting the respective elemental parameter values for one of the elements of the analysis object as an undetermined elemental parameter value and returning to step (4-1); and

    (4-5) where said calculation error for said analysis object at the top of the calculation order list is equal to or less than the acceptable error, deleting the analysis object from the calculation order; and

    then, where an analysis object is present on the top of the calculation order list, returning to step (4-1);

    (5) updating elemental parameter values by;

    (5-1) updating the respective initialization value for each elemental type as a function of the elemental attribute values of the elements having an elemental attribute value and the elemental parameter values determined by solving the one-variable equation for the respective value of each analysis object;

    (5-2) determining at least some of the respective elemental parameter values for each element having a corresponding elemental type as a function of the updated respective initialization value for the corresponding elemental type;

    (5-3) sorting the arrangement order of the analysis objects from lowest to highest number of elements of each analysis object for which the respective elemental parameter value is undetermined utilizing the respective data set for each of the analysis objects;

    (5-4) sorting between the analysis objects in the arrangement order having the same number of elements for which the respective elemental parameter value is undetermined from lowest to highest number of elements of each analysis object utilizing the respective data set for each of the analysis objects;

    (5-5) determining whether any of the respective data sets includes one or more undetermined elemental parameter values, and(6) returning to step (3) if any of the respective data sets includes one or more undetermined elemental parameter values, or outputting the respective data sets of the analysis objects for rendering on an output device and terminating if none of the respective data sets includes one or more undetermined elemental parameter values.

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