Reaction force field simulation result post-processing method for generating reaction network and application

Abstract

The application discloses a reaction force field simulation result post-processing method for generating a reaction network and application, and relates to the technical field of post-processing of chemical simulation. The method determines molecules and reaction paths based on reaction force field simulation results of target chemical reactions, takes the molecules as molecular nodes, takes the reaction paths as path nodes, generates a directed graph based on the connection relationship between the molecules and the reaction paths, divides nodes with the same layer in the directed graph into the same layer, numbers each node in each layer respectively, arranges the nodes in each layer in the same way, arranges adjacent layers in an adjacent manner, arranges the nodes in each layer in the order of the initial numbers, displays the final numbers of each node, connects the nodes of adjacent two layers, and obtains the reaction network of the target chemical reaction, so that the reactions contained in the simulation system are presented in a more detailed and concise manner, the reactions are easy to analyze and understand, and the reaction path research of the chemical reactions is facilitated.

Description

Technical Field

[0001] This application relates to the field of computational chemistry simulation post-processing technology, and in particular to a method and application for post-processing simulation results of reaction force fields used to generate reaction networks. Background Technology

[0002] With the progress of industrial upgrading, actual production has placed deeper demands on the research and understanding of chemical synthesis and the reaction characteristics of chemical products. The improvement of computing power has made computational chemistry a viable method for studying and predicting chemical reaction pathways. Among these methods, Reactive Force Fields Molecular Dynamics (ReaxFF MD) is a commonly used technique. It can calculate the bonding and decomposition between atoms and simulate chemical reactions occurring at certain time and spatial scales. LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator), as a free and open-source molecular dynamics calculation software, supports reactive force fields and remains one of the main software programs in related research fields.

[0003] However, computational chemistry simulations involving tens of thousands of atoms present immense analytical challenges. The script output provided by LAMMPS only includes atomic positions, atomic adjacency relationships, and molecular formulas. For complex organic reactions, especially those with numerous isomers, this limited information is insufficient for studying the chemical reaction. Therefore, post-processing techniques for reaction force field simulation results are crucial for understanding the chemical reaction processes depicted in the simulations. Currently, some script tools have emerged that attempt to post-process reaction force field simulation results. However, the way these tools present their post-processed outputs remains difficult to analyze and understand, hindering their application in studying reaction pathways. Summary of the Invention

[0004] The purpose of this application is to provide a post-processing method and application for generating reaction force field simulation results of reaction networks. It can generate reaction networks of target chemical reactions, present the reactions contained in the simulation system in a detailed and concise manner, is easy to analyze and understand, and is convenient for the study of reaction pathways of chemical reactions.

[0005] To achieve the above objectives, this application provides the following solution:

[0006] In a first aspect, this application provides a post-processing method for generating reaction force field simulation results of reaction networks, the post-processing method for generating reaction force field simulation results of reaction networks comprising:

[0007] Obtain the reaction force field simulation results of the target chemical reaction; the reaction force field simulation results include the atomic positions of the atoms produced during the reaction process of the target chemical reaction and the adjacency relationship between the atoms;

[0008] Based on the reaction force field simulation results, the molecules and reaction pathways in the reaction process of the target chemical reaction are determined; the reaction pathway is the path of inter-molecule transformation.

[0009] Using the molecules as molecular nodes and the reaction paths as path nodes, a directed edge is generated to connect the molecular nodes and the path nodes based on the connection relationship between the molecules and the reaction paths, resulting in a directed graph.

[0010] Select several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, traverse the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, select the minimum or maximum value of all graph depths corresponding to the node as the level of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node.

[0011] Nodes with the same number of layers are grouped into the same layer, and all layers are sorted in ascending or descending order of their layer numbers; based on the connection relationships between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer;

[0012] Based on the initial number of each node in each layer, all nodes are renumbered to obtain the final number of each node.

[0013] The nodes of each layer are arranged in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of their initial numbers. Each node displays its final number, and the nodes of adjacent layers are connected based on the connection relationship between the nodes to obtain the reaction network of the target chemical reaction. The same method can be arranged by row, by column, or by concentric circles.

[0014] Optionally, starting from the starting point, traversing the directed graph to obtain the graph depth corresponding to each node in the directed graph specifically includes:

[0015] Starting from the aforementioned starting point, the directed graph is traversed using a breadth-first search algorithm, a depth-first search algorithm, or a weighted A* search algorithm to obtain the graph depth corresponding to each node in the directed graph.

[0016] Optionally, the minimum or maximum value of all graph depths corresponding to the node is selected as the layer number of the node, specifically including:

[0017] If the node is a molecular node, then the minimum value of all graph depths corresponding to the node is selected as the layer number of the node;

[0018] If the node is a path node, then the maximum value of all graph depths corresponding to the node is selected as the layer number of the node.

[0019] Optionally, based on the connection relationships between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer, specifically including:

[0020] Select one layer as the target layer;

[0021] Each node in the target layer is sequentially numbered to obtain the initial number of each node in the target layer;

[0022] For each node in the adjacent layers of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes in the target layer connected to the node is used as the cumulative sum of the node; each node in the adjacent layers is sorted according to the cumulative sum, and each node in the adjacent layers is sequentially numbered based on the sorting result to obtain the initial number of each node in the adjacent layers.

[0023] Determine whether all layers have been numbered.

[0024] If so, then the initial number of each node in each layer is obtained;

[0025] If not, then take the adjacent layer as the target layer, take the layer that is adjacent to the adjacent layer but has not been numbered as the adjacent layer, and return the step of "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, take the sum of the initial numbers of the nodes of the target layer connected to the node as the cumulative sum of the nodes".

[0026] Optionally, before sequentially numbering each node of the target layer, the post-processing method for generating the reaction force field simulation results of the reaction network further includes:

[0027] Based on the reaction force field simulation results, the number of molecules for each type of molecule and the number of reactions for each reaction path are determined; the number of molecules refers to the number of molecules in the final reaction product of the target chemical reaction; the number of reactions refers to the number of times the reaction path appears during the reaction process of the target chemical reaction.

[0028] If all nodes in the target layer are molecular nodes, then each node in the target layer is sorted based on the number of molecules; if all nodes in the target layer are path nodes, then each node in the target layer is sorted based on the number of reactions.

[0029] Optionally, all nodes are renumbered based on the initial number of each node in each layer to obtain the final number of each node, specifically including:

[0030] The first layer is selected as the sorting layer;

[0031] For each node in the sorting layer, determine whether the node is appearing for the first time. If yes, record the node as a non-appearing node; otherwise, record the node as an existing node. Sort all non-appearing nodes according to their initial numbers, and based on the sorting results, sequentially number the non-appearing nodes starting from the target value to obtain their final numbers. Use the final number of the node that is the same as the existing node as the final number of the existing node. If the sorting layer is the first layer, the target value is 0 or 1. If the sorting layer is any layer other than the first layer, the target value is the sum of the maximum value of the final number of the layer above the sorting layer and 1.

[0032] Determine whether all layers have been numbered.

[0033] If so, then the final number of each node is obtained;

[0034] If not, then take the next layer of the sorting layer as the sorting layer and return to the step of "for each node in the sorting layer, determine whether the node is appearing for the first time".

[0035] Secondly, this application provides a post-processing device for generating reaction force field simulation results of reaction networks, the post-processing device for generating reaction force field simulation results of reaction networks comprising:

[0036] The data acquisition module is used to acquire the reaction force field simulation results of the target chemical reaction; the reaction force field simulation results include the atomic positions of the atoms produced during the reaction process of the target chemical reaction and the adjacency relationship between the atoms;

[0037] The data analysis module is used to determine the molecules and reaction pathways in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction pathway is the path of inter-molecule transformation.

[0038] A directed graph generation module is used to generate directed edges connecting the molecular nodes and the path nodes based on the connection relationship between the molecules and the reaction paths, using the molecules as molecular nodes and the reaction paths as path nodes, to obtain a directed graph.

[0039] The layer number determination module is used to select several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, the directed graph is traversed from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, the minimum or maximum value of all graph depths corresponding to the node is selected as the layer number of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node;

[0040] The initial numbering module is used to group nodes with the same layer number into the same layer and sort all layers in ascending or descending order of layer number; based on the connection relationship between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer.

[0041] The final numbering module is used to renumber all nodes based on the initial number of each node in each layer, so as to obtain the final number of each node.

[0042] The reaction network generation module is used to arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer arranged in the order of their initial numbers. Each node displays its final number, and based on the connection relationship between the nodes, it connects the nodes of adjacent layers to obtain the reaction network of the target chemical reaction. The same way can be arranged by row, by column, or by concentric circles.

[0043] Thirdly, this application provides a computer device, including: a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the post-processing method for generating reaction force field simulation results of a reaction network as described in any of the above-mentioned methods.

[0044] Fourthly, this application provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the post-processing method described above for generating reaction force field simulation results of a reaction network.

[0045] Fifthly, this application provides a computer program product, including a computer program that, when executed by a processor, implements the post-processing method described above for generating reactive force field simulation results of a reactive network.

[0046] According to the specific embodiments provided in this application, the following technical effects are disclosed:

[0047] This application provides a post-processing method and application for generating reaction force field simulation results of reaction networks. Based on the reaction force field simulation results of a target chemical reaction, the molecules and reaction paths in the reaction process of the target chemical reaction are determined. Molecules are used as molecular nodes, and reaction paths are used as path nodes. Based on the connection relationship between molecules and reaction paths, a directed graph is generated. Nodes with the same layer number in the directed graph are grouped into the same layer. Based on the connection relationship between nodes, each node in each layer is numbered. Furthermore, based on the initial number of each node in each layer, all nodes are renumbered to obtain the final number of each node. The nodes in each layer are then arranged according to the same method... The nodes are arranged in a specific order, with adjacent layers arranged adjacently. Each layer's nodes are arranged according to their initial numbering, and each node displays its final number. Based on the connection relationships between nodes, nodes in adjacent layers are connected to obtain the reaction network of the target chemical reaction. Thus, in the post-processing of the reaction force field simulation results, the reaction path and molecules are abstracted into path nodes and molecular nodes, respectively. Based on the topological relationships between the reaction path and molecules, they are organized into a layered reaction network, presenting users with an easy-to-use and easy-to-analyze reaction network. This provides a more detailed and concise representation of the reactions contained in the simulation system, making it easy to analyze and understand, and facilitating the study of reaction paths in chemical reactions. Attached Figure Description

[0048] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0049] Figure 1 This is an application environment diagram of a post-processing method for generating reaction force field simulation results of a reaction network, provided in Embodiment 1 of this application.

[0050] Figure 2 This is a flowchart illustrating a post-processing method for generating reaction force field simulation results of a reaction network, as provided in Embodiment 1 of this application.

[0051] Figure 3 This is a schematic diagram of the complete, unfiltered reaction network provided in Embodiment 1 of this application.

[0052] Figure 4This is a schematic diagram of the reaction network obtained after filtering the complete reaction network using all nodes that are not connected to molecular node 19 (19S) as the filtering condition, as provided in Embodiment 1 of this application.

[0053] Figure 5 This is a schematic diagram of the functional modules of a post-processing device for generating reaction force field simulation results of a reaction network, provided in Embodiment 2 of this application.

[0054] Figure 6 This is a schematic diagram of the structure of a computer device provided in Embodiment 3 of this application. Detailed Implementation

[0055] The technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, and not all embodiments. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application.

[0056] Example 1

[0057] The post-processing method for generating reactive force field simulation results of reactive networks provided in this application embodiment can be applied to, for example... Figure 1The application environment shown is illustrated. The terminal communicates with the server via a network. A data storage system stores the data the server needs to process. This data storage system can be set up independently, integrated into the server, or placed in the cloud or on another server. The terminal can send the simulation results of the reaction force field to be processed to the server. Upon receiving the simulation results, the server determines the molecules and reaction paths in the target chemical reaction process based on the simulation results. Using molecules as molecular nodes and reaction paths as path nodes, directed edges are generated to connect molecular nodes and path nodes based on the connection relationship between molecules and reaction paths, resulting in a directed graph. Several molecular nodes or several path nodes in the directed graph are selected as starting points. For each starting point, the directed graph is traversed from the starting point to obtain the graph depth corresponding to each node. For each node, the deepest graph depth among all graph depths corresponding to the node is selected. The smallest or largest value is used as the layer number of the node; nodes with the same layer number are grouped into the same layer, and all layers are sorted in ascending or descending order of layer number; based on the connection relationship between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer; based on the initial number of each node in each layer, all nodes are renumbered to obtain the final number of each node; the nodes in each layer are arranged in the same way, with adjacent layers arranged adjacently, and the nodes in each layer are arranged in the order of their initial numbers. Each node displays its final number, and based on the connection relationship between nodes, the nodes in adjacent layers are connected to obtain the reaction network of the target chemical reaction. The server can feed back the obtained reaction network to the terminal.

[0058] Furthermore, in some embodiments, the post-processing method for generating the reaction force field simulation results of the reaction network can also be implemented separately by the server or the terminal. For example, the terminal can directly process the reaction force field simulation results to be processed, or the server can obtain the reaction force field simulation results to be processed from the data storage system and process them.

[0059] The terminal can be, but is not limited to, various desktop computers, laptops, smartphones, tablets, IoT devices, and portable wearable devices. The server can be a standalone server or a server cluster composed of multiple servers, or it can be a cloud server.

[0060] like Figure 2As shown, a post-processing method for generating reaction force field simulation results of reaction networks is provided. This method is executed by a computer device, specifically by a terminal or server alone, or by both a terminal and a server. In this embodiment, the method is applied to... Figure 1 Taking the server in the example, the post-processing method for generating the simulation results of the reactive force field of the reactive network includes the following steps:

[0061] Step S1: Obtain the reaction force field simulation results of the target chemical reaction; the reaction force field simulation results include the atomic positions of the atoms produced during the reaction process of the target chemical reaction and the adjacency relationship between the atoms.

[0062] Step S2: Based on the reaction force field simulation results, determine the molecules and reaction pathways in the reaction process of the target chemical reaction; the reaction pathway is the path of inter-molecule transformation.

[0063] Step S3: Using the molecule as a molecular node and the reaction path as a path node, based on the connection relationship between the molecule and the reaction path, a directed edge is generated to connect the molecular node and the path node, resulting in a directed graph.

[0064] Step S4: Select several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, traverse the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, select the minimum or maximum value of all graph depths corresponding to the node as the layer number of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node.

[0065] Step S5: Assign nodes with the same number of layers to the same layer, and sort all layers in ascending or descending order of layer number; based on the connection relationship between nodes, number each node in each layer to obtain the initial number of each node in each layer.

[0066] Step S6: Renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node.

[0067] Step S7: Arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer arranged in the order of the initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, connect the nodes of adjacent layers to obtain the reaction network of the target chemical reaction; the same way is to arrange them by row, by column, or by concentric circles.

[0068] By implementing steps S1 to S7 above, this embodiment provides a method for presenting reaction networks in the post-processing analysis of reaction force field simulation results. In the post-processing of reaction force field simulation results, reaction paths and molecules are abstracted into path nodes and molecular nodes, respectively. Based on the topological relationship between reaction paths and molecules, they are organized into a reaction network in layers, thereby presenting users with an easy-to-use and easy-to-analyze reaction network. This presents the reactions contained in the simulation system in a more detailed and concise manner, facilitating users to perform various reaction path analyses on organic chemical reactions.

[0069] In S1, a molecular dynamics simulation of the target chemical reaction is performed to obtain the reaction force field simulation results. These results include the atomic positions and adjacency relationships of atoms generated during the reaction. Atomic positions are represented using atomic coordinates, and the adjacency relationships include the two atoms connected and the bond order information when they are connected. Bond order is a physical quantity describing the bonding strength between adjacent atoms in a molecule, representing the relative strength of the bond. Specifically, this embodiment utilizes LAMMPS and ReaxFF force fields (ReaxFF is a highly efficient molecular force field capable of simulating chemical reactions) to perform molecular dynamics simulation of the target chemical reaction, achieving simulation calculations and obtaining the reaction force field simulation results. These results include LAMMPS / ReaxFF Bond files and LAMMPSDump files. The LAMMPS / ReaxFF Bond file includes the adjacency relationships between atoms, and the LAMMPSDump file includes the atomic positions.

[0070] In S2, the LAMMPS ReaxFF Bond and LAMMPS Dump files from the reaction force field simulation results are read to identify the relationships between molecules and atoms. Based on this, reactions are extracted, and molecules and reaction pathways are identified. Specifically, the LAMMPS ReaxFF Bond and LAMMPS Dump files from the reaction force field simulation results are read, and the SMILES (Simplified Molecular Input Line Entry System) symbols of molecules are identified using the open-source software toolkit RDKit to distinguish different molecules. Since the ID of each atom is unique during the simulation, by tracking the changes in the SMILES of the molecule to which each atom belongs in different frames, molecular breakage and merging can be identified, and reaction pathways between frames can be identified. This completes the identification of molecules and reaction pathways, determining all molecules appearing in the target chemical reaction process and the reaction pathways of inter-molecule transformation.

[0071] In S3, the nodes of the directed graph are constructed. Nodes can be divided into two types: molecular nodes and path nodes. Both molecular nodes and path nodes are constructed based on the molecules and reaction paths obtained in S2, with molecules as molecular nodes and reaction paths as path nodes. Each node includes two associative containers: FromNodes and ToNodes. For molecular nodes, FromNodes stores the path nodes corresponding to the reactions that produce the molecule, and ToNodes stores the path nodes corresponding to the reactions that consume the molecule. For path nodes, FromNodes stores the molecular nodes corresponding to the molecules on the left side of the reaction equation, and ToNodes stores the molecular nodes corresponding to the molecules on the right side of the reaction equation. When nodes A and B are connected in the directed graph, if B appears in A's ToNodes, then A must appear in B's FromNodes. Both A and B must contain one molecular node and one path node. In this case, a directed edge connects A and B, pointing from A to B. The two types of nodes in the directed graph are alternated. Based on the above topology, molecules are used as molecular nodes and reaction paths are used as path nodes. Directed edges are generated to connect molecular nodes and path nodes based on the connection relationship between molecules and reaction paths, thus constructing a directed graph.

[0072] The connections between molecules and reaction pathways are stored in two associated containers, FromNodes and ToNodes, for each node. Directed edges can be drawn based on the contents of these containers. It should be noted that the names FromNodes and ToNodes are used only to illustrate the properties of the directed graph and should not be construed as limitations on this embodiment. The container names can be modified as needed.

[0073] In this embodiment, only one associative container can be used to store the connection relationship between molecules and reaction paths to construct a directed graph. In this case, each node only includes the ToNodes associative container.

[0074] This embodiment can also replace the type of container. In this case, instead of using an associative container, other types of containers are used, such as a sequential container.

[0075] This embodiment can also save data with similar functions to references in other computer languages ​​into the container, such as pointers and handles. In this case, nodes are no longer stored in the container, but pointers or handles pointing to the addresses stored in the nodes are stored.

[0076] This embodiment can also use other methods to abstract the storage of connection relationships, such as adjacency lists, adjacency matrices, etc. In this case, instead of using containers to store the connection relationships between nodes and reaction paths, adjacency lists or adjacency matrices are used to store the connection relationships between nodes and reaction paths.

[0077] In S4, for the directed graph obtained in S3, several nodes of the same category (i.e., several sub-nodes or several path nodes) are selected as the starting point. The entire directed graph is traversed in a directed manner from the starting point, and the graph depth of each node from the starting point is marked when it is traversed. That is, the graph depth of each node from the starting point is calculated. If a node is traversed multiple times at different graph depths, these graph depth data should also be recorded because the node needs to be displayed multiple times at different levels. That is, each graph depth is recorded when each node is traversed, resulting in several graph depths corresponding to each node. It should be noted that since the traversal is directed, specifically along the direction of the directed edges, i.e., only using the ToNodes as an associative container, if both FromNodes and ToNodes of the selected starting point are not empty, the graph depth may have negative values.

[0078] Specifically, starting from the starting point, traversing the directed graph to obtain the graph depth corresponding to each node in the directed graph includes: starting from the starting point, using the breadth-first search algorithm, the depth-first search algorithm, or the weighted A* search algorithm to traverse the directed graph and obtain the graph depth corresponding to each node in the directed graph.

[0079] The graph depth is the number of nodes traversed from the starting point to the next node. For example, if the graph depth of the starting point is marked as 0, and the starting point traverses 2 nodes to reach node C, then the graph depth of node C is 3.

[0080] In S4, for each node, the minimum or maximum value of all graph depths corresponding to the node is selected as the node's layer number, that is, the layer number attribute is assigned to the node based on the maximum / minimum graph depth.

[0081] Specifically, the minimum or maximum graph depth corresponding to a node is selected as the node's layer number. Specifically: if the node is a molecular node, the minimum graph depth corresponding to the node is selected as the node's layer number; if the node is a path node, the maximum graph depth corresponding to the node is selected as the node's layer number. By using the minimum graph depth of molecular nodes as the layer number, it is ensured that molecules are numbered upon their first appearance. By using the maximum graph depth of path nodes as the layer number, it is ensured that when a path node is numbered, all molecules required for the reaction at that path node (i.e., the molecules on the left side of the reaction equation) have appeared.

[0082] As an example, this embodiment can take the molecular starting point corresponding to all molecules in the first frame of the target chemical reaction as the starting point, and traverse the entire directed graph in a one-way manner using graph traversal methods such as breadth-first search algorithm, depth-first search algorithm, or weighted A* search algorithm, record the graph depth when each node is traversed, and take the maximum or minimum graph depth as the layer number of the node.

[0083] After determining the number of layers of a node in the above manner, it will have the following characteristics: nodes with the same number of layers must be nodes of the same type, that is, nodes with the same number of layers are either all numerator nodes or all path nodes.

[0084] In S5, nodes with the same layer number are placed into arrays or other associative containers that do not sort nodes, so that nodes with the same layer number are grouped into the same layer, and nodes in the same layer do not have a sorting relationship. All layers are sorted in ascending or descending order of layer number to determine the adjacent layers of each layer. A layer is randomly selected as the target layer. Considering the actual analysis needs, molecular nodes located in the same layer are selected as the target layer of the directed graph, and they are sequentially numbered. The numbers are assigned one by one in an ascending or descending manner, starting from 1 for each node in the target layer. After numbering, the initial number of each node in the target layer is accumulated along the directed edges to all nodes connected to that node in the unnumbered adjacent layers (the initial value of each node in the unnumbered adjacent layers is 0), to obtain the sum of each node in the adjacent layers. Then, each node in the adjacent layers is sorted based on the value of the sum, specifically in descending or ascending order. The sorted results are then renumbered in the same direction as the target layer, and an initial number is assigned to each node. The above process is repeated until all layers are numbered and all nodes have an initial number. Thus, based on the connection relationship between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer.

[0085] Specifically, based on the connection relationships between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer, including:

[0086] (1) Select one layer as the target layer.

[0087] In this embodiment, one layer is randomly selected as the target layer.

[0088] (2) Number each node in the target layer sequentially to obtain the initial number of each node in the target layer.

[0089] In this embodiment, sequential numbering can be performed in either an ascending or descending manner. However, it should be noted that the sequential numbering method used for each layer should be the same, that is, all layers should be numbered in either an ascending or descending manner.

[0090] (3) For each node in the adjacent layer of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes in the target layer connected to the node is used as the cumulative sum of the nodes; each node in the adjacent layer is sorted according to the cumulative sum, and each node in the adjacent layer is sequentially numbered based on the sorting result to obtain the initial number of each node in the adjacent layer.

[0091] Sort each node in adjacent layers according to the cumulative sum in descending or ascending order.

[0092] The sequential numbering method for adjacent layers is the same as that for the target layer.

[0093] (4) Determine whether all layers have been numbered.

[0094] (5) If so, then the initial number of each node in each layer is obtained.

[0095] (6) If not, then take the adjacent layer as the target layer, take the layer that is adjacent to the adjacent layer and has not been numbered as the adjacent layer, and return the step of "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, take the sum of the initial numbers of the nodes of the target layer connected to the node as the cumulative sum of the nodes".

[0096] Number each node in each layer as described above to minimize the number of intersections in the final reaction network. The purpose of the initial numbering is to reduce the number of intersections between different layers in the final result and to ensure that the final numbers appear in an incremental manner rather than in a random arrangement.

[0097] As an example, when taking the molecular nodes corresponding to all molecules in the first frame of the target chemical reaction as the starting point, the molecular nodes corresponding to all molecules in the first frame form the first layer. The molecular nodes in the first layer are numbered 1-n, where n is the total number of molecular nodes in the first layer. When a certain reaction path in the second layer consumes molecules initially numbered 1, 3, and 4, the sum of the path nodes corresponding to that reaction path is 1+3+4=8. Similarly, the sum of all path nodes in the second layer is calculated, and the sum is used to sort all path nodes in the second layer. The path nodes in the second layer are then renumbered 1-m, where m is the total number of path nodes in the second layer. The above process is repeated until all layers are numbered, and the initial number of each node is obtained.

[0098] In S6, the hierarchical structure generated in S5 is numbered sequentially. That is, all nodes are renumbered based on the initial number of each node in each layer to obtain the final number of each node. Specifically, starting from the first layer, all nodes are assigned a final number in sequence. The final numbering does not start from each layer again. This is used to conveniently find and search for specific molecules or specific reaction pathways and present the final results in a more user-friendly format.

[0099] Specifically, based on the initial number of each node in each layer, all nodes are renumbered to obtain the final number of each node. This includes:

[0100] (1) Select the first layer as the sorting layer.

[0101] (2) For each node in the sorting layer, determine whether the node is appearing for the first time. If so, record the node as a non-appearing node; otherwise, record the node as an existing node. Sort all non-appearing nodes according to the initial number, and based on the sorting result, number the non-appearing nodes sequentially starting from the target value to obtain the final number of the non-appearing nodes. Use the final number of the node that is the same as the existing node as the final number of the existing node. If the sorting layer is the first layer, the target value is 0 or 1. If the sorting layer is another layer besides the first layer, the target value is the sum of the maximum value of the final number of the layer above the sorting layer and 1.

[0102] (3) Determine whether all layers have been numbered.

[0103] (4) If so, then the final number of each node is obtained.

[0104] (5) If not, then take the next level of the sorting layer as the sorting layer and return to the step of "for each node in the sorting layer, determine whether the node is appearing for the first time".

[0105] In this embodiment, when determining the final number of each node, all nodes can be sequentially numbered in the manner described above to obtain the final number of all nodes; alternatively, molecular nodes and path nodes can be sequentially numbered separately. In this case, all layers composed of molecular nodes are selected, and all molecular nodes are sequentially numbered in the manner described above to obtain the final number of all molecular nodes. Similarly, all layers composed of path nodes are selected, and all path nodes are sequentially numbered in the manner described above to obtain the final number of all path nodes. Since the final numbers of molecular nodes and path nodes may overlap, in order to further distinguish between molecular nodes and path nodes, an "S" is added to the final number of molecular nodes, and a "P" is added to the final number of path nodes.

[0106] In S7, the nodes of each layer are arranged in the same way, either by row, column, or concentric circles. Horizontal rows form a row, vertical rows form a column, and concentric circles are arranged in a circular pattern. Adjacent layers are arranged adjacently, with the layer number increasing in a specific direction. The nodes of each layer are arranged in the order of their initial numbers, and each node displays its final number. Based on the connection relationship between nodes, topologically connected nodes in adjacent layers are connected by lines to obtain the reaction network of the target chemical reaction. Thus, the nodes are arranged in layers for display, and nodes in the same layer are arranged in the order of their initial numbers to reduce line crossings, presenting a mesh connection diagram that facilitates viewing the topological relationship of the reaction network.

[0107] In this embodiment, the number of molecules of each type and the number of reactions of each reaction path are used as weights to influence the node sorting process of the target layer in S5. Therefore, before sequentially numbering each node in the target layer, the post-processing method for generating the reaction force field simulation results of the reaction network in this embodiment further includes:

[0108] (1) Based on the simulation results of the reaction force field, determine the number of molecules of each type and the number of reactions of each reaction path. The number of molecules is the number of molecules in the final reaction product of the target chemical reaction, and the number of reactions is the number of times the reaction path appears in the reaction process of the target chemical reaction.

[0109] (2) If all nodes in the target layer are molecular nodes, then each node in the target layer is sorted based on the number of molecules; if all nodes in the target layer are path nodes, then each node in the target layer is sorted based on the number of reactions.

[0110] During the sorting process, each node in the target layer is sorted based on the principle that the more molecules there are, the closer the node is to the center, and the more reactions there are, the closer the node is to the center.

[0111] In this embodiment, parameters such as the number of molecules and the number of reactions can also be used as optional additional information and reflected in the final generated reaction network. For example, the additional information can be converted into text or color and displayed. Specifically, the display content of the molecular nodes corresponding to the molecules in the reaction network is adjusted based on the number of molecules, and the display content of the path nodes corresponding to the reaction paths in the reaction network is adjusted based on the number of reactions. The display content includes color or text.

[0112] In this embodiment, the display of nodes can be filtered according to user needs. Nodes selected not to be displayed will not be shown in the final reaction network, making the final result more concise and presenting it in a more user-friendly format. This step can also be repeated to achieve multi-angle filtering of reaction features.

[0113] The method in this embodiment can be implemented and run using C++ program code.

[0114] The following example illustrates the post-processing method for generating reaction force field simulation results for reaction networks:

[0115] This example uses LAMMPS and ReaxFF reaction field simulation to simulate the chemical reaction of the thermal decomposition of pentaerythritol tetraoctanoate, a base oil for lubricating oil, at a specific temperature. The simulation results include a Bond file containing the adjacency relationships between atoms and a Dump file containing the atomic positions. The simulation results are post-processed to analyze and identify the products and reaction types, and are presented as a network diagram to analyze the high-temperature decomposition characteristics of pentaerythritol tetraoctanoate, providing insights for minimizing thermal decomposition in subsequent formulation design.

[0116] The specific process of the post-processing method includes:

[0117] (1) Extract the substances (i.e. molecules) that appear in the reaction and the corresponding reaction paths, and count the number of molecules (i.e. the amount of substances) and the number of reactions as weights. Map this weight to color depth and draw it as the color of the nodes in the final output reaction network.

[0118] (2) Both molecular nodes and path nodes are constructed based on the information obtained in (1). Molecules are used as molecular nodes and reaction paths are used as path nodes. Each node includes two associated containers: FromNodes and ToNodes. For a molecular node, FromNodes stores the path node corresponding to the reaction that produces the molecule, and ToNodes stores the path node corresponding to the reaction that consumes the molecule. For a path node, FromNodes stores the molecular node corresponding to the molecule on the left side of the reaction equation, and ToNodes stores the molecular node corresponding to the molecule on the right side of the reaction equation. By forming two associated containers, FromNodes and ToNodes, for each node, a reaction path topology network is constructed to obtain a directed graph.

[0119] (3) The starting point is selected as the molecular nodes corresponding to all molecules contained in the first frame of the simulation. The entire directed graph is traversed in a breadth-first traversal along the reference direction of the ToNodes container. The graph depth of the breadth-first traversal is assigned to each node. A numerical container is configured in each node to store the graph depth corresponding to each traversal of the node. The number of layers of the molecular nodes is configured as the minimum value in the numerical container, and the number of layers of the path nodes is configured as the maximum value in the numerical container.

[0120] (4) Sort the nodes of the first layer based on the molecular names of the molecules in the first frame of the simulation and number them starting from 1. Then calculate the sum of the nodes of the next layer along the reference direction of ToNodes. After sorting the nodes in ascending order of the sum, renumber the nodes of the second layer starting from 1 until all layers are reordered and numbered to obtain the initial number of each node.

[0121] (5) Starting from the molecular node numbered 1 in the first layer, number the molecular nodes one by one. After each layer of molecular nodes is numbered, use the subsequent numbers to number other molecular nodes until all molecular nodes are assigned a number. The path node processing method is the same as this, and the final number of each node is obtained. The final number of the molecular node includes S, and the final number of the path node includes P.

[0122] (6) Arrange the nodes of each layer in rows, with adjacent layers arranged adjacently. Each layer's nodes are arranged according to their initial numbering, and each node displays its final number. Distribute the nodes evenly across the image area. Based on the connection relationships between nodes, connect the nodes of adjacent layers to obtain the reaction network. When the number of node layers matches the number of displayed layers, the node's weight is mapped to its color intensity. When the number of node layers does not match the number of displayed layers, its color will be specially marked. Specifically, if the number of node layers of a molecule node does not match the number of displayed layers, it means that the molecule was generated by multiple reactions in different layers. This molecule node will no longer be marked or linked to the information in its ToNodes representing the reaction path that consumes the molecule. If the number of node layers of a path node does not match the number of displayed layers, it means that the reactants required for the reaction path have not all appeared. This path node will not be marked or linked to the information in its ToNodes representing the products of the reaction path, nor will it be marked or linked to the information in FromNodes representing reactants that have not yet appeared.

[0123] This example uses LAMMPS for simulation calculations to obtain reaction force field simulation results. The simulation results are processed to construct path nodes and molecular nodes. These nodes are then connected to each other using reference containers to form a topological network, resulting in a directed graph. The directed graph is layered, and the number of layers is calculated. Nodes in each layer are numbered and reordered, and all nodes are numbered sequentially. The reaction network is then plotted and output, as shown below. Figure 3 As shown. Thermal decomposition characteristics are analyzed based on reaction network analysis.

[0124] It can be found that paths 1 to 15 are all reaction paths of the original substances. After confirming them one by one, it was found that they are basically ester group breakage. Therefore, it can be concluded that the main cause of failure of the lubricating oil base oil at this temperature is ester group breakage. Moreover, the reaction is complete and the ester group will not recombine, which means that the failure is a permanent failure at this temperature. Based on this, it can be determined that the lubricating oil base oil cannot work at this temperature and pressure.

[0125] In this network, node 19 represents carbon dioxide. All nodes are filtered based on the principle of no acyclic connection to node 19, resulting in a new reaction network, such as... Figure 4 As shown.

[0126] It was found that carbon dioxide is mainly produced via reaction pathway 42, which is the thermal cracking reaction of octanoic acid. This indicates that the base oil of this lubricating oil will thermally decompose at this temperature and release carbon dioxide gas. This analytical method can be further extended to the prediction of the usable operating conditions of lubricating oils and the analysis of failure mechanisms, which can help researchers design better lubrication formulations.

[0127] This application also provides an application scenario in which the above-described post-processing method for generating reaction network simulation results is applied. Specifically, the post-processing method for generating reaction network simulation results provided in this embodiment can be applied in a reaction network display scenario. The reaction network display scenario includes a data acquisition stage, a data processing stage, and a result display stage. The data acquisition stage is used to acquire the reaction force field simulation results of the target chemical reaction. The data processing stage is used to process the reaction force field simulation results to obtain the reaction network of the target chemical reaction. The result display stage is used to display the reaction network of the target chemical reaction to the user, so that the user can understand the target chemical reaction and study its reaction pathway. The post-processing method for generating reaction network simulation results provided in this embodiment belongs to the data processing stage.

[0128] Example 2

[0129] Based on the same inventive concept, this application also provides a device for post-processing reaction field simulation results of generating reaction networks, which implements the above-described method for post-processing reaction field simulation results of generating reaction networks. The solution provided by this device is similar to the solution described in the above method. Therefore, the specific limitations in the embodiments of the device for post-processing reaction field simulation results of generating reaction networks provided below can be found in the limitations of the above-described method for post-processing reaction field simulation results of generating reaction networks, and will not be repeated here.

[0130] like Figure 5As shown, a post-processing device for generating reaction force field simulation results of reaction networks is provided. The post-processing device for generating reaction force field simulation results of reaction networks includes:

[0131] The data acquisition module M1 is used to acquire the reaction force field simulation results of the target chemical reaction; the reaction force field simulation results include the atomic positions of the atoms produced during the reaction process of the target chemical reaction and the adjacency relationship between the atoms.

[0132] The data analysis module M2 is used to determine the molecules and reaction pathways in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction pathway is the path of inter-molecule transformation.

[0133] The directed graph generation module M3 is used to generate directed edges connecting the molecular nodes and the path nodes based on the connection relationship between the molecules and the reaction paths, using the molecules as molecular nodes and the reaction paths as path nodes, to obtain a directed graph.

[0134] The layer number determination module M4 is used to select several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, the directed graph is traversed from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, the minimum or maximum value of all graph depths corresponding to the node is selected as the layer number of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node.

[0135] The initial numbering module M5 is used to group nodes with the same number of layers into the same layer and sort all layers in ascending or descending order of the number of layers. Based on the connection relationship between nodes, each node in each layer is numbered to obtain the initial number of each node in each layer.

[0136] The final numbering module M6 is used to renumber all nodes based on the initial number of each node in each layer, so as to obtain the final number of each node.

[0137] The reaction network generation module M7 is used to arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer arranged in the order of their initial numbers. Each node displays its final number, and based on the connection relationship between the nodes, it connects the nodes of adjacent layers to obtain the reaction network of the target chemical reaction. The same way can be arranged by row, by column, or by concentric circles.

[0138] Example 3

[0139] In one exemplary embodiment, a computer device is provided, which may be a server or a terminal, and its internal structure diagram may be as follows. Figure 6 As shown, this computer device includes a processor, memory, input / output (I / O) interfaces, and a communication interface. The processor, memory, and I / O interfaces are connected via a system bus, and the communication interface is also connected to the system bus via the I / O interfaces. The processor provides computational and control capabilities. The memory includes non-volatile storage media and internal memory. The non-volatile storage media stores the operating system, computer programs, and a database. The internal memory provides the environment for the operation of the operating system and computer programs stored in the non-volatile storage media. The database stores data to be processed. The I / O interfaces are used for exchanging information between the processor and external devices. The communication interface is used for communicating with external terminals via a network connection. When executed by the processor, the computer program implements a post-processing method for generating reactive force field simulation results for a reactive network.

[0140] Those skilled in the art will understand that Figure 6 The structure shown is merely a block diagram of a portion of the structure related to the present application and does not constitute a limitation on the computer device to which the present application is applied. Specific computer devices may include more or fewer components than those shown in the figure, or combine certain components, or have different component arrangements.

[0141] In one exemplary embodiment, a computer device is also provided, including: a memory, a processor, and a computer program stored in the memory and executable on the processor, the processor executing the computer program to implement the post-processing method for generating reactive force field simulation results of a reactive network as described in Embodiment 1.

[0142] Example 4

[0143] This application provides a computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements the post-processing method for generating reaction force field simulation results of a reaction network as described in Embodiment 1.

[0144] Example 5

[0145] This application provides a computer program product, including a computer program that, when executed by a processor, implements the post-processing method for generating reactive force field simulation results of a reactive network as described in Embodiment 1.

[0146] The technical features of the above embodiments can be combined in any way. For the sake of brevity, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0147] This document uses specific examples to illustrate the principles and implementation methods of this application. The descriptions of the above embodiments are only for the purpose of helping to understand the methods and core ideas of this application. Furthermore, those skilled in the art will recognize that, based on the ideas of this application, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of this application.

Claims

1. A method for post-processing of reaction force field simulation results of a reaction network, characterized in that, The reaction force field simulation result post-processing method for generating a reaction network comprises the following steps: obtaining a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result comprises atomic positions of atoms generated in a reaction process of the target chemical reaction and adjacency relationships between the atoms; determining molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation result; the reaction path is a path of mutual conversion between the molecules; taking the molecules as molecular nodes and the reaction paths as path nodes, generating directed edges for connecting the molecular nodes and the path nodes based on a connection relationship between the molecules and the reaction paths, and obtaining a directed graph; selecting a plurality of molecular nodes or a plurality of path nodes in the directed graph as starting points; for each starting point, traversing the directed graph starting from the starting point to obtain a graph depth corresponding to each node in the directed graph; for each node, selecting a minimum value or a maximum value of all graph depths corresponding to the node as a layer number of the node; the node is a molecular node or a path node; the graph depth is a number of nodes traversed when traversing from the starting point to the node; dividing nodes with the same layer number into the same layer, and sorting all layers in order from small to large or from large to small according to the layer numbers; based on a connection relationship between the nodes, numbering each node of each layer respectively to obtain an initial number of each node of each layer; re-numbering all nodes based on the initial number of each node of each layer to obtain a final number of each node; arranging the nodes of each layer in the same manner, arranging adjacent layers adjacently, and arranging the nodes of each layer in order of the initial numbers, displaying the final numbers of each node, and connecting the nodes of adjacent layers based on the connection relationship between the nodes to obtain a reaction network of the target chemical reaction; the same manner is arranging in rows, arranging in columns, or arranging in concentric circles; based on the connection relationship between the nodes, numbering each node of each layer respectively to obtain an initial number of each node of each layer, specifically comprising: selecting a layer as a target layer; sequentially numbering each node of the target layer to obtain an initial number of each node of the target layer; for each node of an adjacent layer of the target layer, based on the connection relationship between the nodes, taking a sum value of the initial numbers of the nodes of the target layer connected to the node as an accumulated sum of the node; sorting each node of the adjacent layer according to the accumulated sum, and sequentially numbering each node of the adjacent layer based on the sorting result to obtain an initial number of each node of the adjacent layer; determining whether all layers have been numbered; if yes, obtaining the initial number of each node of each layer; If not, the adjacent layer is taken as a target layer, a layer adjacent to the target layer and not numbered is taken as an adjacent layer, and the step of returning to "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, taking the sum value of the initial number of the node of the target layer connected to the node as the accumulated sum of the node" is performed.

2. The method for post-processing of reaction force field simulation results of a reaction network according to claim 1, wherein, The directed graph is traversed from the starting point to obtain a graph depth corresponding to each node in the directed graph, and specifically includes: The directed graph is traversed from the starting point by using a breadth-first search algorithm, a depth-first search algorithm, or a weighted A* search algorithm to obtain a graph depth corresponding to each node in the directed graph.

3. The method for post-processing of reaction force field simulation results of a reaction network generated according to claim 1, wherein, The minimum value or maximum value of all the graph depths corresponding to the node is selected as the layer number of the node, and specifically includes: If the node is a molecule node, the minimum value of all the graph depths corresponding to the node is selected as the layer number of the node. If the node is a path node, the maximum value of all the graph depths corresponding to the node is selected as the layer number of the node.

4. The method for post-processing of reaction force field simulation results of a reaction network according to claim 1, wherein, Before sequentially numbering each node of the target layer, the reaction force field simulation result post-processing method for generating a reaction network further includes: Based on the reaction force field simulation result, the number of molecules of each kind of molecule and the number of reactions of each reaction path are determined; the number of molecules is the number of molecules in the final reaction product of the target chemical reaction; and the number of reactions is the number of occurrences of the reaction path in the reaction process of the target chemical reaction. If the nodes of the target layer are all molecule nodes, the nodes of the target layer are sorted based on the number of molecules; if the nodes of the target layer are all path nodes, the nodes of the target layer are sorted based on the number of reactions.

5. The method for post-processing of reaction force field simulation results of a reaction network generated according to claim 1, wherein, Based on the initial number of each node of each layer, all the nodes are renumbered to obtain a final number of each node, and specifically includes: A first layer is selected as a sorting layer. For each node of the sorting layer, it is determined whether the node is first appeared, if yes, the node is recorded as an unappeared node, if not, the node is recorded as an appeared node; all the unappeared nodes are sorted according to the initial number, and based on the sorting result, the unappeared nodes are sequentially numbered from a target value to obtain a final number of the unappeared nodes; the final number of the same node as the appeared node is taken as the final number of the appeared node; if the sorting layer is the first layer, the target value is 0 or 1; if the sorting layer is a layer other than the first layer, the target value is the sum value of the maximum value of the final number of the previous layer of the sorting layer and 1; It is determined whether all the layers have been numbered. If yes, a final number of each node is obtained. If not, a next layer of the sorting layer is taken as a sorting layer, and the step of "for each node of the sorting layer, it is determined whether the node is first appeared" is returned.

6. A reaction force field simulation result post-processing apparatus for generating a reaction network, characterized by, The reaction force field simulation result post-processing device for generating a reaction network includes: The data acquisition module is configured to acquire a reaction force field simulation result of a target chemical reaction, wherein the reaction force field simulation result comprises atomic positions of atoms generated in a reaction process of the target chemical reaction and adjacency relationships between the atoms. The data analysis module is configured to determine molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation result, wherein the reaction paths are paths of mutual conversion between the molecules. The directed graph generation module is configured to generate directed edges for connecting molecular nodes and path nodes based on connection relationships between the molecules and the reaction paths, to obtain a directed graph, wherein the molecules are taken as the molecular nodes, and the reaction paths are taken as the path nodes. The layer number determination module is configured to select a plurality of molecular nodes or a plurality of path nodes in the directed graph as starting points, to traverse the directed graph starting from each starting point to obtain a graph depth corresponding to each node in the directed graph, to select a minimum value or a maximum value of all graph depths corresponding to each node as a layer number of the node, and to determine the node as a molecular node or a path node. The initial numbering module is configured to divide nodes with the same layer number into the same layer, to sort all layers in ascending order or descending order of the layer numbers, to number each node in each layer based on the connection relationships between the nodes, and to obtain an initial number of each node in each layer. The final numbering module is configured to renumber all nodes based on the initial number of each node in each layer, and to obtain a final number of each node. The reaction network generation module is configured to arrange nodes in each layer in the same manner, to arrange adjacent layers adjacently, to arrange the nodes in each layer in the order of the initial numbers, to display the final number of each node, and to connect nodes of adjacent layers based on the connection relationships between the nodes, to obtain a reaction network of the target chemical reaction, and the same manner is arranging in rows, arranging in columns, or arranging in concentric circles. The initial numbering of each node in each layer based on the connection relationships between the nodes comprises the following steps: selecting a layer as a target layer; sequentially numbering each node of the target layer to obtain an initial number of each node of the target layer; for each node of an adjacent layer of the target layer, adding initial numbers of nodes of the target layer connected to the node to obtain an accumulated sum of the node, sorting each node of the adjacent layer according to the accumulated sum, and sequentially numbering each node of the adjacent layer based on a sorting result to obtain an initial number of each node of the adjacent layer; determining whether all layers have been numbered; if yes, obtaining the initial number of each node in each layer; and if no, selecting another layer as the target layer. If not, the adjacent layer is taken as a target layer, a layer adjacent to the target layer and not numbered is taken as an adjacent layer, and the step of returning to "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, taking the sum value of the initial number of the node of the target layer connected with the node as the accumulated sum of the node" is performed.

7. A computer device comprising: A memory, a processor, and a computer program stored on the memory and executable on the processor, characterized in that the processor executes the computer program to implement the reaction force field simulation result post-processing method for generating a reaction network according to any one of claims 1-5.

8. A computer-readable storage medium having stored thereon a computer program, characterized in that, The computer program is executed by the processor to implement the reaction force field simulation result post-processing method for generating a reaction network according to any one of claims 1-5.

9. A computer program product comprising a computer program, characterized in that, The computer program is executed by the processor to implement the reaction force field simulation result post-processing method for generating a reaction network according to any one of claims 1-5. The computer program is executed by the processor to implement the reaction force field simulation result post-processing method for generating a reaction network according to any one of claims 1-5.

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