45 results about "Atom model" patented technology

A method for automatic localization of objects in a mask. The method includes building a dictionary of atoms, wherein each atom models the presence of one object at one location and iteratively determining the atom of said dictionary which is best correlated with said mask, until ending criteria are met. The invention system concerns also automatically detects objects in a mask. At least one fixed camera is provided for acquiring video frames. A computation device is used for calibrating at least one fixed camera for extracting foreground silhouettes in each acquired video frames for discretizing said ground plane into a non-regular grid of potential location points for constructing a dictionary of atoms, and, for finding objects location points with the previous method. And a propagating device is provided to propagate the result in at least one fixed camera view.

A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.

The invention discloses a cryoelectron microscope atomic model structure building method and system based on deep learning and application. The method comprises the steps of: 1, obtaining a cryoelectron microscope density map data set, and carrying out model training and model testing; 2, inputting a cryoelectron microscope density map and a corresponding amino acid sequence; and 3, carrying out feature coding and extraction on the cryoelectron microscope density map and the corresponding amino acid sequence, and building an atomic structure model. According to the measurement method provided by the invention, the generated amino acid atom model has structural biological characteristics, the structural biological rationality of the predicted amino acid atom model is ensured, accurate prediction of the end-to-end all-differentiable amino acid internal atom structure is finally realized, certain superiority is achieved, and the atomic model effect predicted by a plurality of tests is verified. In addition, the improvement effect in model building in middle and low resolution is also very obvious.

The invention discloses a structure detection method of a protein cryoelectron microscopy density map, which belongs to the field of bioinformatics. The method comprises the following steps of: 1) selecting an atom matching conditions in an atom model to indicate the atom model; 2) selecting a key point in a protein cryoelectron microscopy density map to be inspected and adding the key point to a set M; 3) for a point g in the set M, calculating a point g which is closest to the point p in a set M and is used as a corresponding point to the point p, and adding the point g in a set G; 4) calculating a rotation quaternion q and a translation vector t of the atom model according to the sets P and G; 5) calculating a rotation matrix R according to the rotation quaternion q, and calculating the position of each rotated atom coordinate according to R and t, so as to obtain the matching result of the atom model and the density map, and 6) obtaining the structure of the protein cryoelectron microscopy density map to be detected according to the matching result meeting the requirements. The method has the advantages that the robustness is good, the data model is not required to be coincident with density data, the calculated amount is small, and programming is easy to realize.

The invention discloses Co-Al-W based high-temperature alloy based on a cluster and linking atom model, and belongs to the field of high-temperature alloy. The ideal components of the gamma' phase strengthened Co-Al-W based high-temperature alloy are determined, that is, alloy elements are divided into three classes: the atomic percent content of the Al element is 9.4+ / -0.6 at%, solid solution strengthening elements include Co, Ni, Ru, Ir, Cr, Fe and Re of which the atomic percent content is 81.2+ / -1 at%, precipitation strengthening elements include W, Mo, Ta, Ti, Nb, V, Si, Sc and Hf of whichthe atomic percent content is 9.4+ / -0.6 at%, and in addition, not less than 0.5 at% of B, Zr, Y, Mn, La, C, Mg, Cu and other elements are added to the alloy. The alloy has good temperature capabilityand environment resistance.

The invention discloses a sparse coding background modeling method. The method adopts a discriminative atom model method for carrying out background modeling on images, and comprises the following steps that 1, collected images are divided into a plurality of image blocks, and the image blocks are subjected to sparse coding; 2, on the basis of the sparse coding model of the images, discriminative atoms are found out from atoms in a sparse coding dictionary by using a frequency-inverse file frequency (tf-idf) statistics analysis method; 3, the selected discriminative atoms are used for completing the image background rebuilding. The technical scheme is adopted, so the image background modeling method provided by the invention has the advantages that the average information quantity and frequency-inverse file frequency (tf-idf ) technology is utilized for carrying out statistics analysis on the atoms in the sparse coding dictionary on the basis of the image sparse coding model, the atoms carrying the discriminative information, i.e. the discriminative atoms are found out, and the discriminative atoms are used for rebuilding the image background information.

The invention discloses a characterization method of the interaction of interstitial atoms and substitutional atoms in Snoek-type high-damping alloy. The method comprises steps that: a three-dimensional supercell atom model is constructed, wherein the atom structural model refers to three-dimensional atom supercells containing different atom numbers; steady state positions and saddle positions of interstitial atoms in the model are found; a system total energy of the steady state positions and a system total energy of the saddle positions are calculated; a binding energy Ebind of the interaction of the interstitial atoms and the substitutional atoms in the three-dimensional supercell atom model, a formation energy Efor, and a diffusion activation energy in the steady state are calculated, and are used for characterizing the interaction of the interstitial atoms and the substitutional atoms. The method provide by the invention assists in more visually describing the interaction of the interstitial atoms and the substitutional atoms in Snoek-type high-damping alloy, such that a difficulty in atom interaction characterization is effectively solved.

A method for automatic localization of objects in a mask. The method includes building a dictionary or atoms, wherein each atom models the presence of one object at one location and iteratively determining the atom of said dictionary which is best correlated with said mask, until ending criteria are met. The invention system concerns also automatically detects objects in a mask. At least one fixed camera is provided for acquiring video frames. A computation device is used for calibrating at least one fixed camera for extracting foreground silhouettes in each acquired video frames for discretizing said ground plane into a non-regular grid of potential location points for constructing a dictionary of atoms, and for finding objects location points with the previous method. And a propagating device is provided to propagate the result in at least one fixed camera view.

The invention discloses a tree atom model structure and a method for constructing a service model by using the tree atom model structure and relates to the field of computers, in particular to the technical field of data modeling of a computer management information system. The tree atom model structure is a model structure which is different from the conventional entity relationship model; and by using the model structure, data model structures which are established for the same service have consistency, and different data model structures cannot be generated. In the tree atom model structure, attributes are separated from relationships, a minimum attribute set is managed by using atoms, and the relationships are managed by using a tree structure. The tree atom model structure has high modeling consistency and solves the problem of inconsistency caused by description of the data models of the same service by using the entity relationship model.

The invention relates to a pedestrian behavior simulation method in microscopic traffic simulation, which comprises the following steps of: firstly, using an agent technology and a high level architecture / run-time infrastructure to build a traffic environment model and various behavior atom model sets; secondly, building a managing and managed logic relationship between traffic entity agents and road sections and between the traffic entity agents and the crossings of the road sections; then, through the communication between pedestrian agents and the traffic environment, acquiring traffic environment information, conducting knowledge filtration to the information, recombining the information into internal conceptual representation, conducting reasoning to the environment and self-desires through a belief-desire-intention technology and obtaining a further behavior plan required to be executed by pedestrians; and finally, executing the plan and forming a simulation step size to realize the effective simulation of pedestrian behaviors. The method can accelerate the generation of the behavior plan of the simulation system and the reasoned pedestrian characteristics are more fit to the simulation of the pedestrian behaviors.

The present invention discloses a molecular structure and chemical bond classification assembling model for chemical teaching. The model comprises an atom model and a chemical bond model, the atom model is made of elastic rubber and is configured to differentiate the atomic species according to different colors and radiuses, and a plurality of jacks are uniformly arranged at the surface of the atom model; the chemical bond model comprises a [Sigma]-bond model and a [Pi]-bond model, the [Sigma]-bond model is made of rigid plastic materials, the [Pi]-bond model is made of elastic rubber materials, the chemical bond model is a rod-shaped configuration and two ends of the chemical bond model are provided with plugs, the middle portion of the chemical bond model are provided with breaking points, the breaking points are connected through flexible glue sleeve, and the breaking points are configured to demonstrate the broken bond re-connection process of the chemical bonds in the chemical reaction. The molecular structure and chemical bond classification assembling model for chemical teaching can be used for demonstration of a molecular structure and chemical reaction process in the chemical teaching to allow teaching to be more visual and clear, facilitate deep understanding of students to the chemical reaction principle and process and improve the teaching effect.

A method for building a data model with integrity based on a tree-shaped atomic model structure relates to the field of computers, in particular to computer management information system service modeling technology. The method includes: firstly, completing definition of data domains, definition of atoms and atomic entities, definition of expression atom types, definition of expression character string rules and definition of expression operational characters in a system; secondly, decomposing atomic entities of a service model and building the service model according to service attributes; thirdly, listing and defining attributes of the decomposed atomic entities in the system according to rules of the data domain definition, the atom and atomic entity definition, the expression atom type definition, the expression character string definition and expression operational character definition; and lastly, building entity integrity, referential integrity and user-defined integrity of the service model.

A coarse grain model that mimics a lipid molecule, such as dimyristoylphosphatidylcholine (DMPC), is used to simulate self-assembly of a lamellar bilayer starting from a disordered configuration. The coarse grain model is orders of magnitude less demanding of CPU time compared to all-atom models. An initial bilayer-like structure is generated from a disordered configuration of the coarse grain models using a Monte Carlo simulation. The initial bilayer-like structure is refined using a molecular dynamics simulation. For relatively small systems, the molecular dynamics simulation can be performed under constant volume or constant pressure conditions. For larger systems, the molecular dynamics simulation is preferably performed under constant pressure conditions.

The invention relates to a method of constructing an all-atom model of a high polymer and supercritical carbon dioxide solution mixed system and belongs to the technical field of computers. The methodcomprises the following steps of: 1, constructing an all-atom model of a supercritical carbon dioxide solution system, 2, constructing initial space coordinates of a high polymer, 3, constructing a topological parameter corresponding to an all-atom model of the high polymer, 4, performing energy optimization on the high polymer, 5, adding the high polymer into the supercritical solution system, and 6, performing high temperature annealing simulation on the system to form the stable all-atom model of the high polymer and supercritical carbon dioxide mixed system. The method can construct the all-atom model corresponding to the mixed system comprising the various high polymers and a supercritical carbon dioxide solution; and an effective technical foundation is laid for further studies on influence rules of the different high polymers on micro kinetics of the supercritical carbon dioxide solution and application and development of supercritical carbon dioxide.

The invention relates to a semantic mapping-based combination simulation method and device, equipment and a medium, and the method comprises the steps: obtaining a combination simulation task, wherein the combination simulation task comprises a plurality of simulation events, and each simulation event is formed by connecting a plurality of simulation parts; converting the simulation parts into atomic models by defining internal execution logic and external interface logic of the simulation parts, and converting the combination simulation task into a semantic layer combination simulation model; according to the combination simulation task, obtaining a pre-stored grammar layer combination simulation model; and according to the semantic layer combination simulation model and the grammar layer combination simulation model, obtaining a mapping relation of conversion from the semantic layer to the grammar layer, establishing an executable layer combination simulation model corresponding to each simulation event, and inputting the executable layer combination simulation models into a simulation system for combination simulation. By adopting the method, the relation between simulation system construction and simulation context constraint can be established, the modeling process is simple and rapid, and modeling results are convenient to combine.

A molecular modeling kit provides a system for molecular modeling that represents exclusion between resonance structures in a molecule and permits their rotation, providing an informative tool for describing resonance in a classroom or other learning environment. The kit includes atom modeling components and bond connector components that are connected together to form models of molecules. The atom modeling components or the bond connector components include a mechanical exclusion feature that prevents simultaneous connection of two bond connector components to represent two pi-bonds formed with a single atom in a single plane.

Educational atom models which are attached to a plurality of filaments, to which each end is attached a self-orienting magnet. The magnet is comprised of one magnet or a plurality of magnets, such that the assembly can orient to align, attract and bond to a magnet attached to the end of another filament. The atom models can mimic chemical bonds when a magnet assembly from one atom model orients, attracts and bonds to a magnet from a different atom model. The bonding between magnets more accurately mimics the formation of chemical bonds in terms of force, energy, bonding-electron origin, speed, spontaneity, and atoms' ability to form double and triple bonds. The models are educationally engaging resulting in better learning outcomes.

The invention discloses a method for obtaining stable DNA tetrahedron synthesis parameters based on modeling. The method comprises the following steps: counting the number of branches of a DNA tetrahedron and the number of intersections on each side of the DNA tetrahedron; constructing a DNA tetrahedron nanocage all-atom model by utilizing a mathematical chain ring diagram; processing the DNA tetrahedron nano-cage all-atom model by using Gromacs software, carrying out integrity and stability detection on the constructed model to obtain the number of branches, the number of intersections and the total number of nucleotides of the DNA tetrahedron with integrity and stability. According to the method, the synthesis parameters of a stable DNA tetrahedron can be obtained, and the synthesis of the stable DNA tetrahedron can be guided according to synthesis parameters.

The invention discloses a simulation analysis method of a DNA polyhedron with a special branch number, which comprises the following steps of counting the branch number of the DNA polyhedron, drawinga corresponding chain ring diagram, constructing a whole atom model of the DNA polyhedron by using software NanoEnginerer-1, performing molecular dynamics simulation on the DNA polyhedron model by using software NAMD, and analyzing a simulation result by using software Gromacs. The method can be used for judging the stability of the DNA polyhedron with the special branch number and the influence of different topological structures on the property of the DNA polyhedron. The method can be used for judging the stability of the DNA polyhedron with the special branch number, and certain theoreticalsupport is provided for experimental synthesis.

A molecular modeling kit provides a system for molecular modeling that represents exclusion between resonance structures in a molecule and permits their rotation, providing an informative tool for describing resonance in a classroom or other learning environment. The kit includes atom modeling components and bond connector components that are connected together to form models of molecules. The atom modeling components or the bond connector components include a mechanical exclusion feature that prevents simultaneous connection of two bond connector components to represent two pi-bonds formed with a single atom in a single plane.

The invention relates to a method for quantitatively analyzing force field parameters of n-pentane / iso-pentane separation in molecular sieves. The method comprises the following steps of: constructingn-pentane and iso-pentane models by adoption of a united atom model; calling out an MFI molecular sieve, establishing a 2*2*2 supercell, carrying out structure and unit cell optimization, and selecting a debugging force field; correspondingly adjusting R0 and D0, and applying adjusted parameters to Monte Carlo simulation until simulation data accords with experiment data; carrying out Monte Carlosimulation calculation by utilizing Sorption, and determining force field parameters through comparing single-component adsorption isotherm and adsorption heat simulation data with the experiment data; and applying debugged parameters to research of double-component competitive adsorption. According to the method, a new force field aiming at specific system adsorption separation of n-pentane / iso-pentane is constructed on the basis of MS software, the calculation result is correct, and popular guiding significance is brought to adsorption separation behaviors of alkane in molecular sieves.

The invention discloses a cross-scale simulation method for predicting microstructure evolution in a colloid shear motion process. The method comprises the following steps: (1) calculating an oligomer structure according to a density functional theory; (2) respectively constructing a sol system single-component coarse-grained structure model and a full-atom structure model; (3) carrying out structure optimization and dynamic balance on the full-atom model; (4) calculating interaction parameters among the components based on a full-atom model; (5) constructing a DPD model of a sol system by using a single-component coarse graining structure; (6) optimizing the structure of the DPD model and balancing dynamics; (7) setting unbalanced dynamic parameters, and performing shear simulation; and (8) outputting a result file, and ending the whole process. By combining quantum chemical calculation, molecular dynamics and dissipative particle dynamics, the fluid problem on time and space scales from microcosmic to mesoscopic, which cannot be solved by experiments, is solved; meanwhile, the method can be used for guiding industrial production after being optimized.

Educational atom models which are attached to a plurality of filaments, to which each end is attached a self-orienting magnet. The magnet is comprised of one magnet or a plurality of magnets, such that the assembly can orient to align, attract and bond to a magnet attached to the end of another filament. The atom models can mimic chemical bonds when a magnet assembly from one atom model orients, attracts and bonds to a magnet from a different atom model. The bonding between magnets more accurately mimics the formation of chemical bonds in terms of force, energy, bonding-electron origin, speed, spontaneity, and atoms' ability to form double and triple bonds. The models are educationally engaging resulting in better learning outcomes.

The invention discloses a gas adsorption simulation method for a graphene-doped composite material. The method comprises the following steps: establishing an intrinsic graphene atom model by using modeling software Materials Studio; establishing a graphene doping system; establishing a gas molecule model; carrying out geometric optimization on the doped graphene system and gas molecules; a density functional theory is combined with a plane wave pseudopotential method to carry out analogue simulation calculation on an adsorption structure, an energy band structure, state density, differential charge and the like before and after gas is adsorbed to doped graphene. According to the invention, analog simulation calculation of the system structure, the energy band structure, the state density and the charge density after the metal-doped graphene adsorbs different gases is realized; the metal-doped graphene can open the band gap of the graphene and enhance charge transfer, and can change the band gap to different degrees by adsorbing different gases, thereby providing reference for research and development of a novel graphene-based gas sensor.

The invention discloses an object-oriented hierarchical modeling method for a power grid cyber-physical system. The details are as follows: 1) establishing a five-layer structure model of the power grid CPS; 2) redefining the adjacency matrix to realize the power grid CPS topology modeling; 3) A power grid CPS object state transfer model is established to describe the object state transfer process; 4) The idea of ​​coupling model, each node in power grid CPS is regarded as an atomic model with independent internal structure, behavior and I / O interface. Each atomic model forms a coupling model in the form of an interface based on a certain connection relationship. Finally, the power grid CPS is described as a network composed of multiple coupled components, and the hierarchical relationship modeling of the power grid CPS is realized to describe the vertical relationship between levels. The invention can be used to analyze various problems such as the cross-influencing factors of the CPS physical space and the information space of the power grid, and has great significance for realizing the fusion modeling and comprehensive security assessment of the power grid cyber-physical system.

A calculation method for buckling deformation of a graphene-flexible substrate structure, comprising the steps of: establishing an atomic model of graphene; establishing an atomic model of a flexible substrate; calculating the total potential energy of graphene and its elastic substrate; seeking the minimum potential energy. The invention improves the numerical precision of the result by combining the genetic algorithm to optimize the calculation, and greatly reduces the calculation time, which is beneficial to the analog calculation of samples of the same larger size in the future.

The invention discloses a multi-scale modeling calculation method of a bearing steel material M50 alloy, and belongs to the field of multi-phase alloy multi-scale modeling. Comprising the following steps: delimiting a sample observation area; carrying out phase type and distribution identification and elemental composition and crystal structure analysis on the sample in the observation area to obtain a mesoscopic element mass ratio and elemental compositions of different phases; establishing an atomic scale model of a single phase according to the phase type and the crystal structure; establishing an equation through the mesoscopic element mass ratio and phase element composition, and solving the number of each phase in the atomic model and the proper size of an iron matrix; randomly inserting several phase structures into the iron matrix according to the obtained phase proportion, and optimizing the structure to obtain a micro-mesostructure model of the bearing steel material M50 alloy; various properties of the alloy can be simulated on the mesoscale based on the model, and the structural transformation process of the alloy on the atomic scale during heat treatment and damage and the damage mechanism of the M50 alloy can be simulated and observed.

The present disclosure discloses a bearing fault diagnosis method based on sparse theory, including: decomposing the collected original vibration signal X(t) of the bearing into N eigenmode functions through empirical mode decomposition, and calculating each eigenmode function mode function c i Energy ratio of (t) γ i And in order from large to small, select the eigenmode function corresponding to the maximum energy ratio as the analysis signal x(t); use the analysis signal x(t) to extract the i-th order natural frequency f in the bearing ni evoked free decay response x i (t), through the optimization algorithm from this free decay response x i (t) extract the modal parameters; use the impulse response function of the mass-spring second-order damping system as the atomic model, collect the extracted modal parameters to form a parameter set, input the parameter set into the atomic model, and construct a sparse dictionary ; use the matching pursuit algorithm in combination with the constructed sparse dictionary to solve the reconstructed signal, and perform envelope demodulation analysis on the reconstructed signal to form an envelope spectrum. When there is a fault characteristic frequency of the bearing in the envelope spectrum, then Realize fault diagnosis.

The invention discloses a method for simulating and analyzing DNA polyhedrons with a special number of branches. The number of branches of the DNA polyhedron is counted and corresponding chain-link diagrams are drawn. The software NanoEngineer-1 is used to construct an all-atom model of the DNA polyhedron. The software NAMD is used to The DNA polyhedron model is used for molecular dynamics simulation, and the simulation results are analyzed by using the software Gromacs, which can be used to judge the stability of the DNA polyhedron with a special branch number and the influence of different topological structures on the properties of the DNA polyhedron. The invention can be used to judge the stability of DNA polyhedron with special branch number, and provide certain theoretical support for experimental synthesis.

A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.