Target object processing method and device, electronic equipment, storage medium and program product

Abstract

The invention discloses a target object processing method and device, electronic equipment, a storage medium and a program product. The specific implementation scheme comprises the following steps: firstly, determining a to-be-determined parameter corresponding to a dihedral angle of a target object in molecular dynamics; secondly, normalizing the to-be-determined parameters to obtain target parameters; then using a query instruction to query a fitting parameter corresponding to the target parameter; the fitting parameters are subjected to multiple times of linear fitting, a target fitting result is obtained, and the output of each time of linear fitting serves as the input of the next time of linear fitting; and finally, determining the target fitting result as the function value of the anti-trigonometric function of the to-be-determined parameter. The problem of calculating the anti-trigonometric function value in the variable-length interval through the dihedral angle of the target object in molecular dynamics is solved, the accuracy of the anti-trigonometric function value is improved by performing multiple linear fitting on the fitting parameters, calculation of the dihedral angle of the target object is completed, and the calculation process is simplified.

Description

Technical Field

[0001] The present invention relates to the field of computer technology, and in particular, to a method, apparatus, electronic device, storage medium, and program product for processing an object. Background Art

[0002] In the modified dihedral angle algorithm in molecular dynamics application software, there are two dihedral angles in total, and each dihedral angle is composed of four points in space. In the modified dihedral angle algorithm, it is necessary to calculate the angle size of the dihedral angle.

[0003] The existing table lookup method for linear fitting is applicable to regular intervals, such as fixed intervals like [0, 1], [0, 0.5], [0.5, 1], etc., and all use 2 to the power of n (n is an integer) as the interval nodes, which is convenient for computer binary programming implementation. Therefore, when using the table lookup linear fitting method for the interval t < x <= 1 (for example, t = 0.9), due to the limited number of table entries in the table creation, the accuracy of the calculation result is insufficient and cannot meet the calculation requirements. Summary of the Invention

[0004] The present invention provides a method, apparatus, electronic device, storage medium, and program product for processing an object to solve the problem of calculating the inverse trigonometric function value in an indefinite-length interval.

[0005] According to one aspect of the present invention, there is provided a method for processing an object, including:

[0006] Determining a parameter to be determined corresponding to the dihedral angle of the object in molecular dynamics, where the parameter to be determined includes a parameter determined based on the spatial coordinates of the points forming the dihedral angle, and the interval where the parameter to be determined is located is an indefinite-length interval;

[0007] Normalizing the parameter to be determined to obtain a target parameter;

[0008] Using a query instruction to query the fitting parameter corresponding to the target parameter;

[0009] Performing multiple linear fittings on the fitting parameter to obtain a target fitting result, where the output of each linear fitting is used as the input of the next linear fitting, and the number of times of linear fitting is associated with the fitting order corresponding to the fitting parameter;

[0010] Determining the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

[0011] According to another aspect of the present invention, there is provided an apparatus for processing an object, including:

[0012] A first determination module is used to determine the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an interval of indefinite length;

[0013] A second determination module is used to normalize the parameters to be determined to obtain target parameters;

[0014] A query module, used to query the fitting parameters corresponding to the target parameters using query instructions;

[0015] A fitting module, used for performing multiple linear fittings on the fitting parameters to obtain a target fitting result, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters;

[0016] The third determination module is used to determine the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

[0017] According to another aspect of the present invention, an electronic device is provided, the electronic device comprising:

[0018] at least one processor; and

[0019] a memory communicatively connected to the at least one processor; wherein,

[0020] The memory stores a computer program executable by the at least one processor, and the computer program is executed by the at least one processor so that the at least one processor can execute the target object processing method described in any embodiment of the present invention.

[0021] According to another aspect of the present invention, a computer-readable storage medium is provided, wherein the computer-readable storage medium stores computer instructions, and the computer instructions are used to enable a processor to implement the target object processing method described in any embodiment of the present invention when executed.

[0022] According to another aspect of the present invention, a computer program product is provided. The computer program product comprises a computer program. When the computer program is executed by a processor, the target object processing method according to any embodiment of the present invention is implemented.

[0023] The technical solution of the embodiment of the present invention first determines the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an indefinite length interval; secondly, the parameters to be determined are normalized to obtain the target parameters; then, a query instruction is used to query the fitting parameters corresponding to the target parameters; then, the fitting parameters are subjected to multiple linear fittings to obtain the target fitting results, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters; finally, the target fitting results are determined as the function value of the inverse trigonometric function of the parameters to be determined. The problem of calculating the inverse trigonometric function value in an indefinite length interval through the dihedral angle of the target object in molecular dynamics is solved, and the accuracy of the inverse trigonometric function value is improved by performing multiple linear fittings on the fitting parameters, the calculation of the dihedral angle of the target object is completed, and the calculation process is simplified.

[0024] It should be understood that the contents described in this section are not intended to identify the key or important features of the embodiments of the present invention, nor are they intended to limit the scope of the present invention. Other features of the present invention will become easily understood through the following description. BRIEF DESCRIPTION OF THE DRAWINGS

[0025] In order to more clearly illustrate the technical solutions in the embodiments of the present invention, the following briefly introduces the drawings required for use in the description of the embodiments. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without creative work.

[0026] Figure 1 is a flow chart of a target object processing method provided according to Embodiment 1 of the present invention;

[0027] Figure 2 is a flow chart of a fitting parameter query method provided according to Embodiment 2 of the present invention;

[0028] Figure 3 is a schematic structural diagram of a target object processing device provided according to Embodiment 3 of the present invention;

[0029] Figure 4 It is a block diagram of an electronic device provided according to a fourth embodiment of the present invention. DETAILED DESCRIPTION

[0030] In order to enable those skilled in the art to better understand the scheme of the present invention, the technical scheme in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work should fall within the scope of protection of the present invention.

[0031] It should be noted that the terms "first", "second", etc. in the specification and claims of the present invention and the above-mentioned drawings are used to distinguish similar objects, and are not necessarily used to describe a specific order or sequence. It should be understood that the data used in this way can be interchanged where appropriate, so that the embodiments of the present invention described herein can be implemented in an order other than those illustrated or described herein. In addition, the terms "including" and "having" and any variations thereof are intended to cover non-exclusive inclusions, for example, a process, method, system, product or device that includes a series of steps or units is not necessarily limited to those steps or units that are clearly listed, but may include other steps or units that are not clearly listed or inherent to these processes, methods, products or devices.

[0032] Embodiment 1

[0033] Figure 1 A flow chart of a target object processing method is provided for the first embodiment of the present invention. This embodiment is applicable to the case where the inverse trigonometric function value is calculated in an indefinite length interval by using the dihedral angle of the target object in molecular dynamics. The method can be executed by a target object processing device, which can be implemented in the form of hardware and / or software. The target object processing device can be configured in an electronic device, which can be a mobile terminal, a PC or a server, etc. Figure 1 As shown, the method includes:

[0034] S110, determining the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an interval of indefinite length.

[0035] In this embodiment, the dihedral angle of the target object can be understood as the angle between two intersecting planes, and the dihedral angle can be composed of multiple points in space. The parameter to be determined can be understood as a parameter formed by the spatial coordinates of multiple points forming the dihedral angle, for example, the normalized dot product calculated by the three-dimensional spatial coordinates of the points forming the dihedral angle. The indefinite length interval can be understood as an interval that does not follow the conventional open and closed interval format, for example, one endpoint of the indefinite length interval is fixed, while the other endpoint is variable.

[0036] Specifically, for the modified dihedral angle algorithm in the molecular dynamics application software, two dihedral angles may be included, and each dihedral angle may be formed by multiple points in space. The spatial coordinates of each point in the spatial coordinate system are determined, and a parameter to be determined corresponding to the dihedral angle is obtained according to the spatial coordinates of each point. Since the spatial coordinates of the multiple points forming the dihedral angle are uncertain, the parameter to be determined will be in an indefinite length interval.

[0037] For example, assuming that a dihedral angle can be determined by four points in space, the spatial coordinates of the four points are first determined, and the spatial coordinates of each point can be expressed as (a, b, c). The spatial coordinates of the four points can be operated, and the final result is used as the parameter x to be determined.

[0038] S120: Normalize the parameters to be determined to obtain target parameters.

[0039] In this embodiment, the target parameter can be understood as a parameter obtained by normalizing the parameter to be determined, and the interval where the target parameter is located can be obtained by enlarging and / or reducing the space where the parameter to be determined is located.

[0040] Specifically, for the indefinite-length interval where the parameter to be determined is located, due to the problem of calculation accuracy, the left endpoint of the indefinite-length interval can be converted to 0, and the right endpoint of the indefinite-length interval is the length of the indefinite-length interval. According to the length of the indefinite-length interval, the parameter to be determined is normalized to obtain the target parameter.

[0041] For example, for the indefinite length interval where the parameter to be determined is located, only the parameter to be determined can be calculated within the range of 0 to t, so the length of the indefinite length interval can be expressed as t. Based on this, the parameter to be determined is normalized to obtain the target parameter, and the target parameter range is between 0 and 1.

[0042] S130: Use a query instruction to query the fitting parameters corresponding to the target parameters.

[0043] In this embodiment, the query instruction can be understood as a special table lookup instruction, which can be used to quickly determine the linear relationship parameters through a pre-calculated data table. For example, the query instruction can be a computer assembly special instruction designed for a regular interval. The fitting parameter can be understood as a parameter corresponding to the target parameter indicated by the query instruction, which can be used to represent the fitting information of the target parameter.

[0044] Specifically, for the interval where the target parameter is located, a corresponding query instruction is selected according to the interval, the position information of the target parameter is queried according to the query instruction, and then the fitting parameter corresponding to the target parameter is obtained according to the position information.

[0045] Exemplarily, the query instruction may be a computer assembly special instruction designed for a regular interval, such as [0,1], [0,0.5], [0.5,1], etc. The interval where the target parameter is located is [0,1], and the query instruction corresponding to the interval can be selected. The target parameter is input into the query instruction, the position information of the target parameter is queried, and the fitting parameter corresponding to the target parameter is further queried according to the position information.

[0046] S140, performing multiple linear fits on the fitting parameters to obtain target fitting results, wherein the output of each linear fit is used as the input of the next linear fit, and the number of linear fits is associated with the fitting order corresponding to the fitting parameters.

[0047] In this embodiment, the target fitting result can be understood as a value used to represent the fitting result of the parameter to be determined, which can be obtained through multiple linear fittings according to the fitting parameters.

[0048] Specifically, the fitting parameters queried according to the query instruction may include coefficients and mantissas, and the mantissas may be converted according to the length of the indefinite length interval to obtain a new mantissa. According to the multiple coefficients in the fitting parameters and the new mantissas, multiple linear fittings are performed to obtain the target fitting results. The operation of multiple linear fittings may be to use the result of the previous linear fitting output as the input of the next linear fitting operation. When the fitting parameters are obtained according to the position information of the target parameters, the fitting order corresponding to the fitting parameters may be obtained, and the fitting order corresponds to the number of coefficients in the fitting parameters, and the number of linear fitting operations may be determined by the number of coefficients in the fitting parameters.

[0049] Exemplarily, the fitting parameters may include a coefficient k and a mantissa, and the mantissa may be converted according to the length t of the indefinite length interval to obtain a new mantissa. Assuming that the coefficient k of the fitting parameter is obtained by a third-order fitting, the number of linear fittings is also three times. The result output by the first linear fitting can be used as the input of the second linear fitting; similarly, the result output by the second linear fitting can be used as the input of the third linear fitting; finally, the result output by the third linear fitting can be used as the target fitting result.

[0050] S150: Determine the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

[0051] Specifically, when obtaining the inverse trigonometric function value of the parameter to be determined, in the process of querying the fitting parameters according to the query instruction, the target parameter needs to be input into the parameter determination formula corresponding to the inverse trigonometric function to determine the fitting parameters. Therefore, the target fitting result determined according to the fitting parameters is the function value of the inverse trigonometric function of the parameter to be determined.

[0052] The technical solution of the embodiment of the present invention first determines the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an indefinite length interval; secondly, the parameters to be determined are normalized to obtain the target parameters; then, a query instruction is used to query the fitting parameters corresponding to the target parameters; then, the fitting parameters are subjected to multiple linear fittings to obtain the target fitting results, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters; finally, the target fitting results are determined as the function value of the inverse trigonometric function of the parameters to be determined. The problem of calculating the inverse trigonometric function value in an indefinite length interval through the dihedral angle of the target object in molecular dynamics is solved, and the accuracy of the inverse trigonometric function value is improved by performing multiple linear fittings on the fitting parameters, the calculation of the dihedral angle of the target object is completed, and the calculation process is simplified.

[0053] Based on the above embodiment, a variant embodiment of the above embodiment is proposed. It should be noted that in order to make the description concise, only the differences from the above embodiment are described in the variant embodiment.

[0054] In one embodiment, normalizing the parameters to be determined to obtain target parameters includes:

[0055] Determining the interval length of the indefinite-length interval;

[0056] Determine the value of the parameter to be determined and the length of the interval as the normalized parameter to be determined;

[0057] The normalized parameter to be determined is used as the target parameter.

[0058] Specifically, when obtaining the inverse trigonometric function value of the parameter to be determined, due to the problem of calculation accuracy, only the interval of the parameter to be determined in the indefinite length interval whose left endpoint is 0 can be taken. At this time, the right endpoint of the indefinite length interval is determined as the length of the indefinite length interval. For the interval of the indefinite length interval whose left endpoint is not 0, it can be converted to an interval with a left endpoint of 0 for calculation according to the characteristics of the inverse trigonometric function. Then, the ratio of the parameter to be determined to the interval length of the indefinite length interval can be used as the normalized parameter to be determined. At this time, the interval where the normalized parameter to be determined is located is the unit interval. Finally, the normalized parameter to be determined is used as the target parameter.

[0059] For example, when the indefinite-length interval of the parameter to be determined x is [0, t], the interval length of the indefinite-length interval is t. The ratio of the parameter to be determined x to the interval length t can be obtained as the normalized parameter to be determined, that is, Finally, x′ is used as the target parameter.

[0060] In one embodiment, the determining of the parameters to be determined corresponding to the dihedral angles of the target object in molecular dynamics includes:

[0061] Determine the spatial coordinates of points where dihedral angles are formed in molecular dynamics;

[0062] The dot product of each of the spatial coordinates is determined as the parameter to be determined corresponding to the dihedral angle.

[0063] For example, in molecular dynamics, a dihedral angle can be composed of four different points, and the spatial coordinates of each point are determined. For a dihedral angle, two vectors forming the dihedral angle are obtained according to the spatial coordinates of the four points, and the dot product of the spatial coordinates of the two vectors is calculated, and the result is used as the parameter x to be determined corresponding to the dihedral angle.

[0064] Embodiment 2

[0065] Figure 2 This is a flowchart of a fitting parameter query method provided in the second embodiment of the present invention. This embodiment is based on the query instruction used in the above embodiment to query the fitting parameters corresponding to the target parameters. The fitting parameters include Taylor fitting coefficients and Taylor fitting mantissas, such as Figure 2 As shown, the method includes:

[0066] S210, determining the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an interval of indefinite length.

[0067] S220: Normalize the parameters to be determined to obtain target parameters.

[0068] S230: Use a query instruction to determine an index value corresponding to the target parameter.

[0069] In this embodiment, the index value can be understood as the position of the target parameter indicated by the query instruction in the indefinite length interval. Taylor fitting can be understood as a process of using Taylor series to approximate a function. Taylor series is a method of expressing a function as a polynomial, which is expanded near a certain point and can be used to approximate the value of the function. The Taylor fitting coefficient is the coefficient of each order of the polynomial, and the Taylor fitting mantissa is the remainder of the polynomial.

[0070] Specifically, the query instruction can divide the interval where the target parameter is located into a set number of interval nodes. After the target parameter is input into the query instruction, the interval node closest to the target parameter can be found, and the index value of the interval node can be determined as the index value corresponding to the target parameter.

[0071] For example, for the interval [0,1] where the target parameter is located, the query instruction can divide the interval into 2 n After the target parameter x′ is input into the query instruction, the index value of the interval node closest to x′ is queried as the index value corresponding to the target parameter.

[0072] S240: Query multiple Taylor fitting coefficients corresponding to the index value.

[0073] Specifically, a number of Taylor fitting coefficients may be obtained according to the obtained index value, and the number of Taylor fitting coefficients is consistent with the number of items of Taylor fitting at the index.

[0074] Exemplarily, the inverse trigonometric function is Taylor expanded according to the Taylor fitting polynomial, which may be a four-term Taylor expansion, to determine the fourth-order Taylor fitting corresponding to the index value, and obtain four Taylor fitting coefficients k1, k2, k3 and k4, where k1 is the first term of Taylor fitting, and so on, k4 is the fourth term of Taylor fitting.

[0075] S250: Query the Taylor fitting mantissa corresponding to the index value.

[0076] Exemplarily, the inverse trigonometric function is Taylor expanded according to the Taylor fitting polynomial, and the fourth-order Taylor fitting and the remainder corresponding to the index value are determined, and the remainder is used as the Taylor fitting mantissa.

[0077] S260, performing multiple linear fits on the fitting parameters to obtain target fitting results, wherein the output of each linear fit is used as the input of the next linear fit, and the number of linear fits is associated with the fitting order corresponding to the fitting parameters.

[0078] S270: Determine the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

[0079] The technical solution of the embodiment of the present invention determines the index value corresponding to the target parameter by using a query instruction, queries multiple Taylor fitting coefficients corresponding to the index value, and finally queries the Taylor fitting mantissa corresponding to the index value. The method of querying the fitting parameters corresponding to the target parameter by querying the instruction is refined, and the Taylor fitting coefficients and Taylor fitting mantissa are determined.

[0080] In one embodiment, the using a query instruction to determine the index value corresponding to the target parameter includes:

[0081] Using the query instruction, determine the maximum candidate index value in the index value set whose value is not greater than the target parameter, and the minimum candidate index value whose value is not less than the target parameter;

[0082] Selecting an index value closest to the target parameter from the maximum candidate index value and the minimum candidate index value;

[0083] The selected index value is determined as the index value corresponding to the target parameter.

[0084] In this embodiment, the interval is divided into multiple interval nodes as indicated by the query instruction, each interval node corresponds to an index value, and the multiple index values ​​are put into an index value set, which is the index value set corresponding to the interval.

[0085] Specifically, according to the index value set obtained by the query instruction, the maximum candidate index value in the index value set whose value is not greater than the target parameter and the minimum candidate index value whose value is not less than the target parameter are searched, and the position of the target parameter is between the maximum candidate index value and the minimum candidate index value. The distance difference between the maximum candidate index value and the minimum candidate index value and the target parameter is calculated respectively, and the candidate index value with the smaller absolute value in the distance difference is selected, and the index value is used as the index value corresponding to the target parameter.

[0086] Exemplarily, assuming that the query instruction indicates that the interval [0,1] where the target parameter is located is divided into 512 interval nodes, the index value set includes 512 index values. Assume that the maximum candidate index value in the selected index value set that is not greater than the target parameter is 100 / 512, and the minimum candidate index value that is not less than the target parameter is 101 / 512. Calculate the distance difference between 100 / 512 and 101 / 512 and the target parameter respectively, select a candidate index value with a smaller absolute value in the distance difference, and use the index value as the index value corresponding to the target parameter.

[0087] In one embodiment, performing multiple linear fitting on the fitting parameters to obtain a target fitting result includes:

[0088] Select the first Taylor fitting coefficient and the second Taylor fitting coefficient among multiple Taylor fitting coefficients;

[0089] The product value of the first Taylor fitting coefficient and the Taylor fitting mantissa is added to the second Taylor fitting coefficient to obtain a first fitting result output by the first linear fitting;

[0090] Continue to select the next Taylor fitting coefficient from the multiple Taylor fitting coefficients;

[0091] Add the product value of the first fitting result and the Taylor fitting mantissa to the next Taylor fitting coefficient to obtain a second fitting result of this linear fitting, and update the first fitting result to the second fitting result;

[0092] Return to continue selecting the next Taylor fitting coefficient, and determine the second fitting result corresponding to the next Taylor fitting coefficient selected, until the Taylor fitting coefficients among the multiple Taylor fitting coefficients are selected;

[0093] The second fitting result corresponding to the last Taylor fitting coefficient in the Taylor fitting coefficients is determined as the target fitting result.

[0094] In the present embodiment, the first Taylor fitting coefficient and the second Taylor fitting coefficient are Taylor fitting coefficients determined according to the order of the number of terms of Taylor expansion, wherein the first Taylor fitting coefficient is the coefficient of the first term of the Taylor expansion polynomial, and similarly, the second Taylor fitting coefficient is the coefficient of the second term of the Taylor expansion polynomial, and so on. The first fitting result can be understood as the result obtained by linear fitting calculation of the Taylor fitting coefficient and the Taylor fitting mantissa. The second fitting result can be understood as the result obtained by linear fitting calculation of the first fitting result, the Taylor fitting coefficient and the Taylor fitting mantissa.

[0095] Exemplarily, it is assumed that the inverse trigonometric function is subjected to four Taylor expansions according to the Taylor fitting polynomial, and four Taylor fitting coefficients k1, k2, k3 and k4 are obtained. Take k1 as the first Taylor fitting coefficient, take k2 as the second Taylor fitting coefficient, and add the product value of the first Taylor fitting coefficient k1 and the Taylor fitting mantissa to the second Taylor fitting coefficient k2 according to the formula tmp1=k1*Taylor fitting mantissa+k2 to obtain the first fitting result tmp1 output by the first linear fitting. Then take k3 as the next Taylor fitting coefficient, and add the product value of the first fitting result tmp1 and the Taylor fitting mantissa to the next Taylor fitting coefficient k3 according to the formula tmp2=tmp1*Taylor fitting mantissa+k3 to obtain the second fitting result tmp2 of this linear fitting. Return and continue to use k4 as the next Taylor fitting coefficient. According to the formula result = tmp2*Taylor fitting mantissa + k4, the product value of the second fitting result tmp2 and the Taylor fitting mantissa is added to the next Taylor fitting coefficient k4 to obtain the target fitting result result.

[0096] Embodiment 3

[0097] Figure 3 This is a schematic diagram of the structure of a target object processing device provided in Embodiment 3 of the present invention. Figure 3 As shown, the device comprises:

[0098] A first determination module 310 is used to determine a parameter to be determined corresponding to a dihedral angle of a target object in molecular dynamics, wherein the parameter to be determined includes a parameter determined based on the spatial coordinates of a point forming the dihedral angle, and the interval in which the parameter to be determined is an interval of indefinite length;

[0099] A second determination module 320 is used to normalize the parameter to be determined to obtain a target parameter;

[0100] A query module 330, configured to query the fitting parameters corresponding to the target parameters using a query instruction;

[0101] A fitting module 340 is used to perform multiple linear fittings on the fitting parameters to obtain a target fitting result, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters;

[0102] The third determination module 350 is used to determine the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

[0103] The target object processing device provided by the embodiment of the present invention first determines the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics through the first determination module, the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an indefinite length interval; secondly, the parameters to be determined are normalized by the second determination module to obtain the target parameters; then the query module uses the query instruction to query the fitting parameters corresponding to the target parameters; then the fitting module is used to perform multiple linear fittings on the fitting parameters to obtain the target fitting results, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters; finally, the target fitting results are determined as the function value of the inverse trigonometric function of the parameter to be determined by the third determination module. Through the cooperation between the modules, the problem of calculating the inverse trigonometric function value in an indefinite length interval through the dihedral angle of the target object in molecular dynamics is solved, and the accuracy of the inverse trigonometric function value is improved by performing multiple linear fittings on the fitting parameters, the calculation of the dihedral angle of the target object is completed, and the calculation process is simplified.

[0104] In one embodiment, the second determining module 320 is specifically configured to:

[0105] Determining the interval length of the indefinite-length interval;

[0106] Determine the value of the parameter to be determined and the length of the interval as the normalized parameter to be determined;

[0107] The normalized parameter to be determined is used as the target parameter.

[0108] In one embodiment, the fitting parameters include Taylor fitting coefficients and Taylor fitting mantissas, and the query module 330 includes:

[0109] A determination unit, configured to determine an index value corresponding to the target parameter using a query instruction;

[0110] A first query unit, used for querying multiple Taylor fitting coefficients corresponding to the index value;

[0111] The second query unit is used to query the Taylor fitting mantissa corresponding to the index value.

[0112] In one embodiment, the determining unit is specifically configured to:

[0113] Using the query instruction, determine the maximum candidate index value in the index value set whose value is not greater than the target parameter, and the minimum candidate index value whose value is not less than the target parameter;

[0114] Selecting an index value closest to the target parameter from the maximum candidate index value and the minimum candidate index value;

[0115] The selected index value is determined as the index value corresponding to the target parameter.

[0116] In one embodiment, the fitting module 340 is specifically configured to:

[0117] Select the first Taylor fitting coefficient and the second Taylor fitting coefficient among multiple Taylor fitting coefficients;

[0118] The product value of the first Taylor fitting coefficient and the Taylor fitting mantissa is added to the second Taylor fitting coefficient to obtain a first fitting result output by the first linear fitting;

[0119] Continue to select the next Taylor fitting coefficient from the multiple Taylor fitting coefficients;

[0120] Add the product value of the first fitting result and the Taylor fitting mantissa to the next Taylor fitting coefficient to obtain a second fitting result of this linear fitting, and update the first fitting result to the second fitting result;

[0121] Return to continue selecting the next Taylor fitting coefficient, and determine the second fitting result corresponding to the next Taylor fitting coefficient selected, until the Taylor fitting coefficients among the multiple Taylor fitting coefficients are selected;

[0122] The second fitting result corresponding to the last Taylor fitting coefficient in the Taylor fitting coefficients is determined as the target fitting result.

[0123] In one embodiment, the first determining module 310 is specifically configured to:

[0124] Determine the spatial coordinates of points where dihedral angles are formed in molecular dynamics;

[0125] The dot product of each of the spatial coordinates is determined as the parameter to be determined corresponding to the dihedral angle.

[0126] The target object processing device provided in the embodiment of the present invention can execute the target object processing method provided in any embodiment of the present invention, completes the processing of the target object through the mutual cooperation and collaboration between the modules, and has the functional modules and beneficial effects corresponding to the execution method.

[0127] Embodiment 4

[0128] According to an embodiment of the present invention, the present invention also provides an electronic device, a computer-readable storage medium and a computer program product.

[0129] Figure 4 It is a block diagram of an electronic device provided according to Embodiment 4 of the present invention, and the electronic device can implement the target object processing method described in the embodiment of the present invention. The electronic device is intended to represent various forms of digital computers, such as laptop computers, desktop computers, workbenches, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. The electronic device can also represent various forms of mobile devices, such as personal digital processing, cellular phones, smart phones, wearable devices (such as helmets, glasses, watches, etc.) and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely examples and are not intended to limit the implementation of the present invention described and / or required herein.

[0130] like Figure 4 As shown, the electronic device 410 includes at least one processor 411, and a memory connected to the at least one processor 411 in communication, such as a read-only memory (ROM) 412, a random access memory (RAM) 413, etc., wherein the memory stores a computer program that can be executed by at least one processor, and the processor 411 can perform various appropriate actions and processes according to the computer program stored in the read-only memory (ROM) 412 or the computer program loaded from the storage unit 418 to the random access memory (RAM) 413. In the RAM 413, various programs and data required for the operation of the electronic device 410 can also be stored. The processor 411, the ROM 412, and the RAM 413 are connected to each other via a bus 414. An input / output (I / O) interface 415 is also connected to the bus 414.

[0131] A number of components in the electronic device are connected to the I / O interface 415, including: an input unit 416, such as a keyboard, a mouse, etc.; an output unit 417, such as various types of displays, speakers, etc.; a storage unit 418, such as a disk, an optical disk, etc.; and a communication unit 419, such as a network card, a modem, a wireless communication transceiver, etc. The communication unit 419 allows the electronic device to exchange information / data with other devices through a computer network such as the Internet and / or various telecommunication networks.

[0132] The processor 411 may be a variety of general and / or special processing components with processing and computing capabilities. Some examples of the processor 411 include, but are not limited to, a central processing unit (CPU), a graphics processing unit (GPU), various dedicated artificial intelligence (AI) computing chips, various processors running machine learning model algorithms, a digital signal processor (DSP), and any appropriate processor, controller, microcontroller, etc. The processor 411 performs the various methods and processes described above, such as the target object processing method.

[0133] In some embodiments, the target object processing method can be implemented as a computer program, which is tangibly contained in a computer-readable storage medium, such as a storage unit 418. In some embodiments, part or all of the computer program can be loaded and / or installed on the electronic device 410 via the ROM 412 and / or the communication unit 419. When the computer program is loaded into the RAM 413 and executed by the processor 411, one or more steps of the target object processing method described above can be performed. Alternatively, in other embodiments, the processor 411 can be configured to perform the target object processing method in any other appropriate manner (e.g., by means of firmware).

[0134] Various implementations of the systems and techniques described above herein can be implemented in digital electronic circuit systems, integrated circuit systems, field programmable gate arrays (FPGAs), application specific integrated circuits (ASICs), application specific standard products (ASSPs), systems on chips (SOCs), load programmable logic devices (CPLDs), computer hardware, firmware, software, and / or combinations thereof. These various implementations can include: being implemented in one or more computer programs that can be executed and / or interpreted on a programmable system including at least one programmable processor, which can be a special purpose or general purpose programmable processor that can receive data and instructions from a storage system, at least one input device, and at least one output device, and transmit data and instructions to the storage system, the at least one input device, and the at least one output device.

[0135] Computer programs for implementing the methods of the present invention may be written in any combination of one or more programming languages. These computer programs may be provided to a processor of a general-purpose computer, a special-purpose computer, or other programmable data processing device, so that when the computer program is executed by the processor, the functions / operations specified in the flow chart and / or block diagram are implemented. The computer program may be executed entirely on the machine, partially on the machine, partially on the machine and partially on a remote machine as a stand-alone software package, or entirely on a remote machine or server.

[0136] In the context of the present invention, a computer-readable storage medium may be a tangible medium that may contain or store a computer program for use by or in combination with an instruction execution system, device or equipment. A computer-readable storage medium may include, but is not limited to, electronic, magnetic, optical, electromagnetic, infrared, or semiconductor systems, devices or equipment, or any suitable combination of the foregoing. Alternatively, a computer-readable storage medium may be a machine-readable signal medium. A more specific example of a machine-readable storage medium may include an electrical connection based on one or more lines, a portable computer disk, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the foregoing.

[0137] To provide interaction with a user, the systems and techniques described herein may be implemented on an electronic device having: a display device (e.g., a CRT (cathode ray tube) or LCD (liquid crystal display) monitor) for displaying information to the user; and a keyboard and a pointing device (e.g., a mouse or trackball) through which the user can provide input to the electronic device. Other types of devices may also be used to provide interaction with the user; for example, the feedback provided to the user may be any form of sensory feedback (e.g., visual feedback, auditory feedback, or tactile feedback); and input from the user may be received in any form (including acoustic input, voice input, or tactile input).

[0138] The systems and techniques described herein may be implemented in a computing system that includes backend components (e.g., as a data server), or a computing system that includes middleware components (e.g., an application server), or a computing system that includes frontend components (e.g., a user computer with a graphical user interface or a web browser through which a user can interact with implementations of the systems and techniques described herein), or a computing system that includes any combination of such backend components, middleware components, or frontend components. The components of the system may be interconnected by any form or medium of digital data communication (e.g., a communication network). Examples of communication networks include: a local area network (LAN), a wide area network (WAN), a blockchain network, and the Internet.

[0139] A computing system may include a client and a server. The client and the server are generally remote from each other and usually interact through a communication network. The client and server relationship is generated by computer programs running on the corresponding computers and having a client-server relationship with each other. The server may be a cloud server, also known as a cloud computing server or cloud host, which is a host product in the cloud computing service system to solve the defects of difficult management and weak business scalability in traditional physical hosts and VPS services.

[0140] In some embodiments, the computer program product includes a computer program, and when the computer program is executed by a processor, the target object processing method provided by the embodiment of the present invention is implemented.

[0141] The technical solution of the embodiment of the present invention, through a target object processing method, device, electronic device, storage medium and program product, first determines the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an indefinite length interval; secondly, the parameters to be determined are normalized to obtain the target parameters; then, the query instruction is used to query the fitting parameters corresponding to the target parameters; then the fitting parameters are linearly fitted multiple times to obtain the target fitting results, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters; finally, the target fitting results are determined as the function value of the inverse trigonometric function of the parameters to be determined. The problem of calculating the inverse trigonometric function value in an indefinite length interval through the dihedral angle of the target object in molecular dynamics is solved, and the accuracy of the inverse trigonometric function value is improved by performing multiple linear fittings on the fitting parameters, completing the calculation of the dihedral angle of the target object, and simplifying the calculation process.

[0142] It should be understood that the various forms of processes shown above can be used to reorder, add or delete steps. For example, the steps described in the present invention can be executed in parallel, sequentially or in different orders, as long as the desired results of the technical solution of the present invention can be achieved, and this document does not limit this.

[0143] The above specific implementations do not constitute a limitation on the protection scope of the present invention. It should be understood by those skilled in the art that various modifications, combinations, sub-combinations and substitutions can be made according to design requirements and other factors. Any modification, equivalent substitution and improvement made within the spirit and principle of the present invention should be included in the protection scope of the present invention.

Claims

1. A method for processing a target object, characterized in that: include: Determine a parameter to be determined corresponding to a dihedral angle of a target object in molecular dynamics, wherein the parameter to be determined includes a parameter determined based on the spatial coordinates of a point forming the dihedral angle, and the interval in which the parameter to be determined is an interval of indefinite length; Normalizing the parameters to be determined to obtain target parameters; Use the query command to query the fitting parameters corresponding to the target parameters; Performing multiple linear fits on the fitting parameters to obtain target fitting results, wherein the output of each linear fit is used as the input of the next linear fit, and the number of linear fits is associated with the fitting order corresponding to the fitting parameters; The target fitting result is determined as the function value of the inverse trigonometric function of the parameter to be determined.

2. The method according to claim 1, characterized in that The step of normalizing the parameters to be determined to obtain target parameters includes: Determining the interval length of the indefinite-length interval; Determine the value of the parameter to be determined and the length of the interval as the normalized parameter to be determined; The normalized parameter to be determined is used as the target parameter.

3. The method according to claim 1, characterized in that The fitting parameters include Taylor fitting coefficients and Taylor fitting mantissas. The use of the query instruction to query the fitting parameters corresponding to the target parameters includes: Using a query instruction to determine the index value corresponding to the target parameter; Querying multiple Taylor fitting coefficients corresponding to the index value; Query the Taylor fitting mantissa corresponding to the index value.

4. The method according to claim 3, characterized in that The using a query instruction to determine the index value corresponding to the target parameter includes: Using the query instruction, determine the maximum candidate index value in the index value set whose value is not greater than the target parameter, and the minimum candidate index value whose value is not less than the target parameter; Selecting an index value closest to the target parameter from the maximum candidate index value and the minimum candidate index value; The selected index value is determined as the index value corresponding to the target parameter.

5. The method according to claim 3, characterized in that: The step of performing multiple linear fitting on the fitting parameters to obtain a target fitting result includes: Select the first Taylor fitting coefficient and the second Taylor fitting coefficient among multiple Taylor fitting coefficients; The product value of the first Taylor fitting coefficient and the Taylor fitting mantissa is added to the second Taylor fitting coefficient to obtain a first fitting result output by the first linear fitting; Continue to select the next Taylor fitting coefficient from the multiple Taylor fitting coefficients; Add the product value of the first fitting result and the Taylor fitting mantissa to the next Taylor fitting coefficient to obtain a second fitting result of this linear fitting, and update the first fitting result to the second fitting result; Return to continue selecting the next Taylor fitting coefficient, and determine the second fitting result corresponding to the next Taylor fitting coefficient selected, until the Taylor fitting coefficients among the multiple Taylor fitting coefficients are selected; The second fitting result corresponding to the last Taylor fitting coefficient in the Taylor fitting coefficients is determined as the target fitting result.

6. The method according to claim 1, characterized in that The determining of the parameters to be determined corresponding to the dihedral angles of the target object in molecular dynamics includes: Determine the spatial coordinates of points where dihedral angles are formed in molecular dynamics; The dot product of each of the spatial coordinates is determined as the parameter to be determined corresponding to the dihedral angle.

7. A target object processing device, characterized in that: include: A first determination module is used to determine the parameters to be determined corresponding to the dihedral angle of the target object in molecular dynamics, wherein the parameters to be determined include parameters determined based on the spatial coordinates of the points forming the dihedral angle, and the interval in which the parameters to be determined are located is an interval of indefinite length; A second determination module is used to normalize the parameters to be determined to obtain target parameters; A query module, used to query the fitting parameters corresponding to the target parameters using query instructions; A fitting module, used for performing multiple linear fittings on the fitting parameters to obtain a target fitting result, wherein the output of each linear fitting is used as the input of the next linear fitting, and the number of linear fittings is associated with the fitting order corresponding to the fitting parameters; The third determination module is used to determine the target fitting result as the function value of the inverse trigonometric function of the parameter to be determined.

8. An electronic device, characterized in that: The electronic device comprises: at least one processor; and a memory communicatively connected to the at least one processor; wherein, The memory stores a computer program executable by the at least one processor, and the computer program is executed by the at least one processor so that the at least one processor can perform the target object processing method according to any one of claims 1 to 6.

9. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer instructions, and the computer instructions are used to enable a processor to implement the target object processing method according to any one of claims 1 to 6 when executed.

10. A computer program product, characterized in that The computer program product comprises a computer program, which, when executed by a processor, implements the object processing method according to any one of claims 1 to 6.

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