Molecular dynamics measurement method based on quantum coherent control

Abstract

The invention relates to the technical field of molecular measurement, in particular to a molecular dynamics measurement method based on quantum coherence control, which comprises the following steps of: acquiring molecular dynamics transition trajectory and electric dipole moment vector data, calculating and recording a transition direction difference scalar, extracting particle momentum change, executing reverse detection to generate a delay trajectory set, and calculating the molecular dynamics transition trajectory and electric dipole moment vector data; the method comprises the following steps of: extracting an included angle cosine value between an electric dipole moment direction vector group and an atomic centroid spacing vector group in electron excited state transition, analyzing an energy level spectrum band offset screening path number, judging transition direction trend matching to obtain a splicable track, and generating a spectrum band interference verification index group. The method comprises the following steps: extracting an included angle cosine value between an electric dipole moment direction vector group and an atomic centroid spacing vector group in electron excited state transition; based on spectral band dynamic screening of energy level numbers, energy gap difference values and transition step length changes, non-continuous changes in the spectral band energy evolution process can be captured with high sensitivity, and the obtained spectral band interference index has the capability of composite evaluation on energy path continuity and direction change consistency.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of molecular measurement, in particular to a molecular dynamics measurement method based on quantum coherent control. BACKGROUND

[0002] The technical field of molecular measurement refers to a collection of measurement techniques used to quantify or qualify the physical or chemical properties of matter at the molecular scale, such as structure, behavior, interaction, etc. This field covers the acquisition and analysis of information about the motion state, energy distribution, conformational changes, bonding of atoms and molecules, and is widely used in material science, drug research and development, catalytic mechanism research, and biological physics process analysis. This field usually relies on high-precision experimental techniques and computational methods to achieve dynamic or static measurements of microscopic material systems.

[0003] Among them, the molecular dynamics measurement method is a technical solution based on computational simulation, which simulates the motion trajectory of atoms and molecules through numerical integration, and obtains dynamic information such as structural changes, energy transfer, diffusion behavior, and intermolecular interactions of the system in the time evolution process. Its uses include but are not limited to evaluating material stability, studying protein folding paths, analyzing interface wetting behavior, and predicting the response behavior of the system under different external fields. This method can reveal the mechanism of microscopic processes at the atomic scale, providing theoretical support or prior prediction for experiments, and has the advantages of high spatiotemporal resolution and controllable parameters.

[0004] Traditional measurement methods simulate the trajectory of atoms and molecules through numerical integration, and only based on the results of structural evolution and energy transfer to infer the microscopic behavior, lacking quantitative expression of vector changes in the direction of excited state transition, resulting in information loss in describing the spatial direction change of electric dipole moment, unable to accurately restore the dynamic path in the phenomenon of multiple transition superposition or direction reversal, the judgment of particle momentum change depends on the evolution trend of macroscopic velocity field, unable to analyze the details of inter-particle interaction in combination with the microscopic characteristics of transition, easy to cause misjudgment in identifying instantaneous reverse momentum, when involving the analysis of energy level spectrum path, without fine-grained quantitative standard for spectral gap shift, affecting the reliability of the judgment of spectral continuity in dynamic response analysis. SUMMARY

[0005] In order to solve the technical problems existing in the prior art, the embodiments of the present application provide a molecular dynamics measurement method based on quantum coherent control, comprising the following steps:

[0006] In order to achieve the above purpose, the present application adopts the following technical scheme: a molecular dynamics measurement method based on quantum coherent control, comprising the following steps:

[0007] S1: Obtain full trajectory data measured by molecular dynamics under quantum coherent control, extract a group of electric dipole moment direction vectors and a group of corresponding atomic center-of-mass distance vectors in the electronic excited state transition, record the transition direction difference scalar in time sequence, and generate quantum coherent measurement transition direction difference information;

[0008] S2: Based on the quantum coherent measurement transition direction difference information, determine whether the momentum change direction appears a reverse increase in three consecutive time windows, simultaneously detect whether the minimum distance change rate between the corresponding atoms is negative, record the particle trajectory number meeting the condition, and obtain a reverse momentum delay trajectory set;

[0009] S3: Based on the reverse momentum delay trajectory set, calculate the starting time difference, energy gap difference and transition step length change of adjacent spectral segments, screen the spectral segment path numbers with offset phenomenon, and obtain a spectral energy gap offset path list;

[0010] S4: Based on the spectral energy gap offset path list, perform first-order angle difference processing on the direction angle change value in the sequence, judge whether the sequence and the previous trajectory meet the direction trend matching condition in combination with the fitting residual, screen the path number set meeting the condition, and obtain a quantum coherent measurement splicable trajectory set.

[0011] As a further scheme of the present application, the quantum coherent measurement transition direction difference information includes a direction difference scalar sequence, an electric dipole moment normalized vector array, a group of atomic center-of-mass distance vectors and a transition time step index, the reverse momentum delay trajectory set specifically includes a momentum reverse increase particle number set, a momentum direction mutation time window, a minimum distance drop sequence between atoms and a particle trajectory time label, the spectral energy gap offset path list includes a spectral energy gap fluctuation path number, a time starting point offset sequence, a transition step length change record and a spectral segment boundary excitation trajectory set, and the quantum coherent measurement splicable trajectory set specifically refers to a direction consistent path number group, a jump trajectory similarity evaluation sequence, a direction change angle difference result and a path splicing matching label.

[0012] As a further scheme of the present application, the specific steps of S1 are as follows:

[0013] S101: Obtain full trajectory data measured by molecular dynamics under quantum coherent control, extract a group of electric dipole moment direction vectors and a group of atomic center-of-mass distance vectors corresponding to the transition, match the transition pairs, establish a quantum excitation parameter mapping relationship under the transition path, and generate a transition path parameter group;

[0014] S102: Based on the transition path parameter group, calculate the cosine value of the included angle according to the electric dipole moment direction vector and the atomic center-of-mass distance vector of each transition, and perform product processing in combination with the electric dipole moment module length of the corresponding transition, to obtain the transition direction difference value.

[0015] S103: Call the transition direction difference value, arrange according to the transition time step index, and archive the sorting structure to obtain quantum coherence measurement transition direction difference information.

[0016] As a further scheme of the present application, the formula for calculating the transition direction difference value is specifically:

[0017]

[0018] Wherein, Θ represents the direction difference value, |p| represents the normalized value of the electric dipole moment length, θ represents the angle between the electric dipole moment direction vector and the center of mass distance vector, |r| represents the normalized value of the center of mass distance length, ΔE represents the normalized value of the energy gap, and c represents the normalized value of the coherence.

[0019] As a further scheme of the present application, the specific steps of S2 are:

[0020] S201: Based on the quantum coherence measurement transition direction difference information, the linear momentum values of the particles in the molecular system within three time steps before and after the transition point are obtained according to the transition time mark, and a time momentum sequence is established with the particle number as the index to obtain a particle momentum sequence set;

[0021] S202: Call the particle momentum sequence set, perform difference operation on the direction change of the momentum vector according to the continuous time momentum value of each particle, select the particle number whose momentum direction has a reverse increase in the continuous three time windows, and generate a momentum direction reverse growth number group;

[0022] S203: According to the trajectory corresponding to each particle in the momentum direction reverse growth number group, the minimum distance value between atoms within a time period is extracted, and the distance change rate is judged, the trajectory number whose distance change rate is negative within three time steps is selected, and a reverse momentum delay trajectory set is established.

[0023] As a further scheme of the present application, the specific steps of S3 are:

[0024] S301: Based on the reverse momentum delay trajectory set, call the particle excited state information, extract the adjacent measurement spectral level number, establish a one-to-one correspondence according to the particle number and the spectral boundary time index, perform consistency judgment on the missing or repeated number and record the matching proportion, obtain spectral level matching information;

[0025] S302: Based on the spectral level matching information, call the start time of the adjacent measurement spectrum, the energy value of the matching energy level and the corresponding transition step number, calculate the start time difference value, the energy gap difference value and the transition step length change, and summarize them into a three-element sequence vector according to the particle number to obtain spectral parameter difference value information.

[0026] S303: According to the spectral segment parameter difference value information, the starting time difference value, the energy gap difference value and the transition step length change quantity of adjacent spectral segments are extracted, it is judged whether the three data exceeds the preset spectral segment offset tolerance threshold, the spectral segment path number exceeding any threshold is screened and archived according to the particle number, and the spectral segment energy gap offset path list is obtained.

[0027] As a further scheme of the present application, the specific steps of S4 are:

[0028] S401: Based on the spectral segment energy gap offset path list, the continuous five-step transition direction vector sequence of the particle where the path is located is extracted, and a direction angle change value list is established in time sequence to generate the direction angle change value list;

[0029] S402: Based on the direction angle change value list, first-order angle difference processing is performed on the direction angle change value of adjacent time steps, and the mean value and variance of the difference sequence are extracted, the trend similarity calculation is performed in combination with the mean value and variance of the previous segment trajectory direction angle change, and the direction trend matching degree value is obtained by operation;

[0030] S403: According to the direction trend matching degree value, the matching degree value is compared with the direction trend matching threshold, the path number set exceeding the matching threshold is screened, and is recorded as the splicable trajectory number, and the set of splicable trajectories of quantum coherence measurement is established.

[0031] As a further scheme of the present application, the formula for obtaining the direction trend matching degree value is specifically:

[0032]

[0033] Wherein, M represents the direction trend matching degree value, represents the normalized value of the current path direction angle change difference mean value, represents the normalized value of the previous segment trajectory direction angle change difference mean value, σ α represents the normalized value of the current path direction angle change difference mean value, β represents the normalized value of the previous segment trajectory direction angle change difference mean value, Δα k represents the normalized value of the k-step direction angle change difference of the current path, Δβ k represents the normalized value of the k-step direction angle change difference of the previous segment trajectory, n represents the number of time steps participating in comparison, v represents the normalized value of relative speed, and η represents the normalized value of path disturbance amplitude.

[0034] As a further scheme of the present application, the method further comprises the following steps:

[0035] S5: calling the set of quantum coherence measurement splicable trajectories, calculating the energy gap continuity ratio and the direction consistency index according to the starting energy level and the ending energy level of the trajectory, the total transition time difference value and the average cosine value of the angle, and comparing the energy gap continuity ratio and the direction consistency index with the set spectral segment continuous response threshold value to generate the molecular dynamics spectral segment interference verification index group;

[0036] The molecular dynamics spectral segment interference verification index group includes the energy gap continuity ratio, the direction consistency index, the spectral segment interference boundary identification mark and the response threshold value deviation level.

[0037] As a further scheme of the present application, the specific steps of S5 are:

[0038] S501: calling the starting energy level and the ending energy level of each trajectory in the set of quantum coherence measurement splicable trajectories, extracting the spectral segment number and the excited state energy value spanned, and calculating the ratio of the difference between the starting and ending energy and the average energy difference between spectral segments to generate the energy gap continuity ratio;

[0039] S502: based on the energy gap continuity ratio, calling the transition time sequence and the transition direction cosine value sequence of the corresponding trajectory, calculating the average cosine value of the angle of each trajectory, and performing absolute difference operation on the average cosine value of the angle of the previous trajectory to obtain the direction consistency index after normalization processing;

[0040] S503: according to the energy gap continuity ratio and the direction consistency index, respectively judging the set energy gap offset tolerance and the angle consistency index in the spectral segment continuous response threshold value, screening the trajectory index set meeting the continuous spectral segment response rule, and establishing the molecular dynamics spectral segment interference verification index group.

[0041] Compared with the prior art, the present application has the advantages and positive effects that:

[0042] In the application, the direction difference scalar is calculated by extracting the cosine value of the included angle between the electric dipole moment direction vector group in the electronic excited state transition and the atomic center distance vector group, and combining the modulus length, which can accurately record the molecular transition direction evolution characteristics in the time dimension, identify the particle trajectory with energy reverse transfer trend by combining the momentum change direction and the atomic spacing change rate, enhance the tracking ability of complex excitation behavior in the molecular system, capture the non-continuous change in the energy evolution process of the spectral band with high sensitivity based on the spectral band dynamic screening of energy level number, energy gap difference and transition step change, use the trend judgment mechanism constructed by the transition direction angle sequence and the fitting residual to effectively identify the trajectory paragraph with high direction consistency in the trajectory splicing process, and combine the spectral band interference index calculated by the terminal and starting energy level, transition time and direction cosine value to have the composite evaluation ability of energy path continuity and direction change consistency, and improve the trajectory tracking precision and spectral band response consistency judgment ability of molecular dynamics analysis in the complex quantum regulation environment. BRIEF DESCRIPTION OF DRAWINGS

[0043] In order to more clearly illustrate the technical solutions in the embodiments of the present application, the drawings needed in the embodiment description will be briefly introduced. Obviously, the drawings in the following description are only some embodiments of the present application, and other drawings can be obtained by those skilled in the art without creative labor.

[0044] Figure 1 The step flowchart of the present application is shown in the figure.

[0045] Figure 2 The S1 refinement schematic diagram of the present application is shown in the figure.

[0046] Figure 3 The S2 refinement schematic diagram of the present application is shown in the figure.

[0047] Figure 4 The S3 refinement schematic diagram of the present application is shown in the figure.

[0048] Figure 5 The S4 refinement schematic diagram of the present application is shown in the figure.

[0049] Figure 6 The S5 refinement schematic diagram of the present application is shown in the figure. DETAILED DESCRIPTION

[0050] The technical solutions in the present application will be described below with reference to the drawings.

[0051] In the embodiments of the present application, the words such as "example", "for example" are used to represent an example, illustration, or description. Any embodiment or design scheme described as "example" in the present application should not be interpreted as more preferred or more advantageous than other embodiments or design schemes. Rather, the word "example" is intended to present the concept in a specific manner. In addition, in the embodiments of the present application, the meaning expressed by "and / or" can be both, or can be one of the two.

[0052] In the embodiments of the present application, "image" and "picture" can be used interchangeably at times, and it should be pointed out that the meanings expressed are consistent when the distinction is not emphasized. "Of", "corresponding" and "corresponding" can be used interchangeably at times, and it should be pointed out that the meanings expressed are consistent when the distinction is not emphasized.

[0053] In the embodiments of the present application, sometimes the subscript such as W1 can be written in the form of non-subscript such as W1, and the meanings expressed are consistent when the distinction is not emphasized.

[0054] In order to make the technical problems, technical schemes and advantages to be solved by the present application more clear, the following will be described in detail in combination with the drawings and specific embodiments.

[0055] Please refer to Figure 1 The embodiments of the present application provide a kind of molecular dynamics measurement method based on quantum coherence control, comprising the following steps:

[0056] S1: obtaining the full trajectory data of molecular dynamics measurement under quantum coherence control, extracting the electric dipole moment direction vector group in electronic excited state transition and the corresponding atomic center-of-mass distance vector group, calculating the direction difference scalar according to the cosine value between the two vectors and combining the corresponding electric dipole moment length, recording the transition direction difference scalar in time sequence, and generating quantum coherence measurement transition direction difference information;

[0057] The electric dipole moment direction vector group is the unit direction set of electric dipole vector generated by quantum state transition; The electric dipole strength value can be represented by the transition dipole moment length, which is a verifiable physical quantity widely used in time-dependent density functional theory calculation; The formula of the cosine value of the included angle is: cos (θ) = (A·B) / (|A||B|), A and B are two vectors;

[0058] S2: Based on the quantum coherence measurement transition direction difference information, according to the corresponding time mark, the linear momentum of each particle in the molecular system within the time window before and after the transition point is obtained, the first order difference operation is performed on the momentum change direction of each particle, it is judged whether the momentum change direction appears reverse amplitude of three time windows in succession, and it is detected whether the minimum distance change rate between the corresponding atoms is negative, the particle trajectory number meeting the condition is recorded, and the reverse momentum delay trajectory set is obtained;

[0059] S3: Based on the reverse momentum delay trajectory set, the excited state information of the particle is called, the energy level number in the adjacent measurement spectrum segment is extracted, the starting time difference value, the energy gap difference value and the transition step change value of the adjacent spectrum segment are calculated, and it is judged whether the three data exceeds the preset spectrum segment offset tolerance threshold, the spectrum segment path number with offset phenomenon is screened out, and the spectrum gap offset path list is obtained;

[0060] The energy difference is the energy gap between two excited states, which is often used for electronic structure change analysis; The transition step change value is the difference of the transition times in the same particle transition trajectory;

[0061] S4: Based on the spectrum gap offset path list, the five-step transition direction vector sequence of the particle in the path is extracted, the first order angle difference of the direction angle change value in the sequence is processed, the sequence and the previous trajectory are combined to judge whether they meet the direction trend matching condition, the path number set meeting the condition is screened out, and the quantum coherence measurement splicable trajectory set is obtained;

[0062] The transition direction vector sequence is the combination of the electric dipole direction unit vector in multiple transition paths; The first order angle difference processing is the incremental difference value of the jump transition direction angle; The fitting residual is the square error of the direction change sequence under linear or low order polynomial fitting;

[0063] S5: Calling the quantum coherence measurement splicable trajectory set, according to the starting energy level and the ending energy level of the trajectory, the total transition time difference value, the average angle cosine value, the energy gap continuity ratio and the direction consistency index are calculated respectively, and compared with the set spectrum continuous response threshold value, the molecular dynamics spectrum interference check index group is generated;

[0064] The cosine similarity is used for angle vector group matching judgment, which is often used for pattern recognition and coherent phase determination; The spectrum continuous response threshold value can be set by the statistical average value of the coupling strength and the transition frequency;

[0065] The quantum coherence measurement transition direction difference information includes a direction difference scalar sequence, an electric dipole moment normalized vector array, an atomic center-of-mass distance vector group, and a transition time step index. The reverse momentum delay trajectory set specifically includes a momentum reverse increase particle number set, a momentum direction mutation time window, an atomic minimum distance drop sequence, and a particle trajectory time label. The spectral band energy gap offset path list includes a spectral band energy gap fluctuation path number, a time start point offset sequence, a transition step length change record, and a spectral band boundary excitation trajectory set. The quantum coherence measurement splicable trajectory set specifically refers to a direction consistent path number group, a jump trajectory similarity evaluation sequence, a direction change angle difference result, and a path splicing matching label. The molecular dynamics spectrum interference verification index group includes an energy gap continuity ratio, a direction consistency index, a spectral band interference boundary identification mark, and a response threshold deviation level.

[0066] Please refer to Figure 2 , the specific steps of S1 are:

[0067] S101: Obtain the full trajectory data of molecular dynamics measurement under the action of quantum coherence control, extract the electric dipole moment direction vector group and the atomic pair center-of-mass distance vector group corresponding to the transition, and match the transition pairs to establish the quantum excitation parameter mapping relationship under the transition path, and generate the transition path parameter group;

[0068] To obtain the electronic excitation transition path recorded in the molecular dynamics measurement under the action of quantum coherence control, first, all the electronic transition behaviors in the simulation data set need to be iterated and identified. In the identification process, the time step index is used as the positioning reference, and the variation behavior of the main diagonal elements in the electron density matrix is extracted step by step. By comparing the significant change of the occupation probability value of the same particle in the front and back two frames of excited state, it is determined whether the transition process occurs. If a particle transitions from the ground state to the first excited state at time step t = 22, its particle number, transition time, and pre-transition state and post-transition state are set as the identification elements of the path, and the corresponding electric dipole transition matrix element is further extracted, and the transition direction unit vector is recorded. The center-of-mass position vector of the particle at the transition time and the center of the excited orbital electron cloud Perform vector subtraction to obtain the center-of-mass distance vector After normalization, respectively and are stored in the direction vector group and the distance vector group under the respective path structure. Then, all the transition paths in the data set are indexed according to the particle number and the transition time sequence, and the structure body is organized in units of paths. Through path index tracking, the information of each particle corresponding to the direction, distance, and excited state number of each transition is all archived and recorded to the path parameter group. The electric dipole moment length normalization reference value is set to the reference time period T ref=0~20 all transition dipole moment module length experienced arithmetic mean value, the value of the stability of the value with the increase of the number of transitions presents a convergence trend, so choose the path data of more than 5 times of transition to set as the reference value, for example, the particle numbered 1 in the first 5 times of transition, the average value of its module length is 3.00D, so the value is set as the reference module length.

[0069] S102: Based on the transition path parameter group, according to the electric dipole moment direction vector and the atomic center distance vector of each transition, the cosine value of the included angle is calculated, and the product is processed in combination with the electric dipole moment module length of the corresponding transition, and the transition direction difference value is obtained by operation;

[0070] The formula for calculating the transition direction difference value is:

[0071]

[0072] Wherein, Θ represents the direction difference value, |p| represents the normalized value of the electric dipole moment module length, which is obtained by comparing the electric dipole moment module length of single transition with the average electric dipole moment module length of the reference batch, θ represents the included angle between the electric dipole moment direction vector and the center distance vector, which is obtained by directly reading the radian number after calculating the included angle through vector dot product and vector module length, |r| represents the normalized value of the center distance module length, which is obtained by comparing the atomic center distance of single transition with the average center distance of the reference batch, ΔE represents the normalized value of the energy gap, which is obtained by comparing the energy difference between the excited state and the ground state of the transition with the average energy gap of the reference batch, c represents the normalized value of the coherence, which is obtained by comparing the density matrix coherence of the transition with the average coherence of the reference batch;

[0073] After obtaining the transition path parameter group, the electric dipole moment direction vector And the atomic center distance vector between the atoms First, the vector dot product is calculated:

[0074]

[0075] After obtaining the cosine value of the included angle, multiply it by the module length normalization value |p| to get the first part of the result, continue to multiply the normalized center distance |r| and the normalized energy gap ΔE, and then take the square root to get the second part, then take the natural logarithm of the normalized coherence c plus 1 to get the third part, the sum of the three parts is the direction difference value Θ, that is:

[0076]

[0077] The formula has the advantages that the transition intensity is weighted by the modulus normalization coefficient |p| to reflect the dominant role of the transition intensity in the direction trend, multiplied by the direction angle cosine cos(θ) to quantitatively measure the spatial consistency, and the square root term The coupling response of the structural tension and the energy gap change is embodied, and finally, the quantum coherence maintained by the system in the transition process is represented by ln(1+c). The nonlinear enhancement trend of the logarithmic function can amplify the importance of the high coherence path, thereby improving the sensitivity and distinguishability of the measurement data. In the particle with transition number 1, the following calculations are performed:

[0078]

[0079] cos(θ)=cos(28.5°)=0.8788;

[0080] Substituting the formula gives:

[0081]

[0082] The formula calculation result value Θ=2.7086 indicates that the particle transition has a medium to high matching degree in the direction and structural response coupling characteristics, and the value is greater than the average value of the sample set According to the set difference evaluation interval (less than 2.4 is deviation, 2.4 to 2.7 is medium, and 2.7 or more is strong matching), it is determined that the value is in the medium to high region.

[0083] S103: Call the transition direction difference value, arrange according to the transition time step index, and archive the sorting structure to obtain the quantum coherence measurement transition direction difference information;

[0084] After all the direction difference values Θ are calculated, the time step index in the path parameter group is called, all the difference values are arranged in ascending order according to the time sequence, and a three-tuple structure of particle number, transition time step, and direction difference value is written into the trajectory structure body. Meanwhile, the "direction difference trend sequence" field is added in the trajectory metadata structure to store in array form. For example, for the particle number 3, the direction difference values at time steps t=22, 26, and 31 are Θ 22 =2.34, Θ 26 =2.61, and Θ 31 =2.70, the direction sequence record is 2.34, 2.61, and 2.70], and the corresponding index pointing to the path data structure is established. In the archiving process, the reference value is set to judge whether the direction sequence has the trend extension condition. The reference value is set to the average value of the minimum direction sequence of the first 20% of the sample batch. The value fluctuates slightly with the change in the number of sample particles, so the absolute average value is used as the reference point instead of the median. The calculation gives the reference value as Θ ref= 2.52, for subsequent path direction trend consistency judgment criteria, all archived data are written synchronously to the analysis module cache, for subsequent spectrum segment matching and trajectory splicing calculation.

[0085] Please refer to Figure 3 , the specific steps of S2 are:

[0086] S201: Based on the transition direction difference information measured by quantum coherence, the linear momentum values of the particles in the molecular system within three time steps before and after the transition point are obtained according to the transition time marker, and a time-momentum sequence is established with the particle number as the index to obtain a particle momentum sequence set;

[0087] Based on the transition time marker in the transition direction difference information measured by quantum coherence, first, take the transition point time step of each particle as the index anchor, call the linear momentum vector record of the particle within three complete time steps before and after the current transition point, that is, extract the momentum vector value of the particle calculated from the change rate of three-dimensional position coordinates (x, y, z) recorded in the molecular dynamics trajectory file at time steps t-3, t-2, t-1, t, t+1, t+2, t+3, the momentum calculation method is to multiply the velocity vector of the particle in the adjacent time frame by the mass of the particle, wherein the velocity vector is obtained by central difference, that is, let the velocity at time step t be Then multiply the particle rest mass m to get the linear momentum After calculating all 7 consecutive time points in this way, organize the 7 momentum vectors of the particle in chronological order into a momentum sequence structure, and write the particle number as a hash table index key value into the memory dictionary structure, complete the construction of the momentum sequence set, for example, the particle with number 4 occurs transition at time step 20, then extract the momentum vector group of the particle within time steps 17 to 23, each group of momentum is a three-dimensional vector, combined to form an array structure Store as the momentum sequence value corresponding to particle number 4, the calculation accuracy of the above momentum value depends on the setting of time step Δt, which is 1.0 fs in this system, the momentum unit is kg·m / s, in order to avoid sampling error, the central difference method is used in this calculation process to maximize the restoration of the true momentum instantaneous change trend.

[0088] S202: Call the particle momentum sequence set, according to the continuous time momentum value of each particle, perform difference operation on the direction change of the momentum vector, select the particle number whose momentum direction has reverse amplitude in the continuous three time windows, and generate a momentum direction reverse growth number group;

[0089] Call the continuous time momentum vector of each particle in the particle momentum sequence set, and perform difference operation on the momentum direction change of any three adjacent time steps in turn, first perform unit vector normalization processing on the momentum vector sequence under the particle number index value, and calculate the unit vector of the momentum vector Mapping as unit direction vector The direction difference between the two consecutive frames is then calculated as the cosine of the angle The difference operation is then performed to obtain the direction increment δ t = cos(θ t+1,t+2 )- cos(θ t,t+1 ), if the two consecutive differences δ t , δ t+1 and the initial direction difference are in the opposite growth trend, i.e., δ t > 0 and δ t+1 > δ t , it is determined that there is a reverse growth of momentum direction in the three consecutive time windows. In the execution process, the change trend of the direction cosine quantity is directly evaluated instead of analyzing the angle itself, avoiding the discontinuity interference of the angle caused by the direction jump. If the particle numbered 5 calculates the cosine of the angle as 0.92, 0.85, and 0.75 in time steps 21 to 23, respectively, its direction increment δ 21 = 0.85-0.92 = -0.07, δ 22 = 0.75-0.85 = -0.10, which satisfies the opposite growth trend condition, then the particle numbered 5 is added to the momentum direction reverse growth number group. The judgment condition does not depend on the fixed threshold value but uses the trend comparison standard, which can dynamically adapt to the momentum change scale of different particles. However, to exclude the influence of small shocks, a minimum angle change difference amplitude threshold of 0.05 is still set, i.e., δ t+1 - δ t > 0.05 is required to determine significant reverse growth. This value is set as an empirical lower limit value by averaging the change amplitude of the maximum direction fluctuation path of the top 5% in 100 particle sequences, which has the ability of repeatability and generalization.

[0090] S203: According to the trajectory corresponding to each particle in the momentum direction reverse growth number group, the minimum distance value between atoms in the time period is extracted, and the distance change rate is judged to screen the trajectory number with negative distance change rate in three time steps, and the reverse momentum delay trajectory set is established;

[0091] According to the trajectory information corresponding to each particle in the momentum direction reverse growth number group, the atomic coordinate data of the three time frames before and after the transition time step is called, the distance value between all participating atom pairs is calculated, and the minimum atom pair distance d min (t) in each time step is obtained. Then, the difference Δd min (t) = d min (t+1)-d min (t) of adjacent time steps is performed on the minimum distance value sequence. If the difference results of the three consecutive time frames are all negative, i.e., Δd min (t) < 0, Δdmin (t+1)<0,Δd min (t+2)<0, then it is determined that the interatomic trend is approaching, the particle distance contraction trend condition is met, and the trajectory number is recorded in the reverse momentum delay trajectory set. In the above process, the minimum distance between all atomic pairs in each time frame is directly selected instead of using the average distance, in order to avoid the interference of the fluctuation of the distance of other irrelevant atomic pairs on the judgment result. For example, the minimum distances of the particle numbered 6 in time steps 22 to 24 are 2.18, 2.02 and 1.85 respectively, and the corresponding differences are -0.16 and -0.17, which meet the contraction judgment standard, so the trajectory number is written into the delay trajectory set. The distance change threshold is not a fixed numerical threshold, but the stability of the judgment is improved by requiring the continuity of the difference direction and the amplitude lower limit to be met at the same time. The minimum allowed distance change is set to -0.10, which is based on the normal bond length oscillation amplitude at room temperature in the water molecule system and has a clear physical reference range. Finally, all the trajectory structures of the particles that meet the conditions are unified and arranged in the delay trajectory set structure, arranged in ascending order according to the starting time frame of the trajectory, and a particle number-time step-minimum distance change three-tuple index is established to realize the basis trajectory support for subsequent spectrum segment anomaly recognition.

[0092] Please refer to Figure 4 , the specific steps of S3 are:

[0093] S301: Based on the reverse momentum delay trajectory set, call the particle excited state information, extract the adjacent measurement spectrum level number, establish a one-to-one correspondence relationship according to the particle number and the spectrum boundary time index, perform consistency judgment on the missing or repeated numbers and record the matching proportion, obtain the spectrum level matching information;

[0094] Based on the reverse momentum delay trajectory set, first, call the excited state energy level sequence recorded in the trajectory corresponding to each particle number, and combine the transition time step information in the trajectory to divide the time period where each transition occurs into intervals, cut the whole trajectory according to the measurement spectrum structure, extract the energy level numbers before and after the transition in each spectrum interval, and construct the spectrum boundary energy level pair (E start ,E end ). Then, according to the particle number and the spectrum boundary time frame (t start ,t end ), an index table is established, and a one-to-one energy level record structure is established for each measurement spectrum corresponding to each particle. Then, the consistency of the repeated energy level numbers in the record is checked to determine whether the same energy level is recorded multiple times in the spectrum due to high-frequency oscillation or non-transition state stagnation. If the energy level number appears repeatedly at the beginning and end of the spectrum, it is marked as redundant and the proportion of the total number of the current particle spectrum is recorded where N dupN is the number of spectrum segments with redundant energy levels in the particle trajectory total N is the total number of spectrum segments for the particle, and the part that fails to record the energy level number at the boundary in the spectrum segment structure is marked as missing number. The proportion of missing numbers in all spectrum segments is counted η represents the matching missing degree, and the judgment reference value is set as follows: if η d > 0.15 or η m > 0.10, it is considered that the particle spectrum segment has significant inconsistency. The threshold reference standard is set by taking the 90th percentile of the average redundancy rate and the missing rate of all non-jump segments in 200 spectrum segment trajectory samples. It has actual distinguishing stability and repeatability. Finally, all particle matching proportion results are arranged as particle number-η d -η m three-dimensional data structure, and is used as spectrum energy level matching information for subsequent difference judgment.

[0095] S302: Based on the spectrum energy level matching information, the starting time of the adjacent measurement spectrum, the energy value of the matching energy level and the corresponding transition step number are called to calculate the starting time difference, the energy gap difference and the transition step length change, and are summarized as a three-dimensional sequence vector according to the particle number to obtain the spectrum parameter difference information;

[0096] Based on the index relationship between the particles and the spectrum structure established in the spectrum energy level matching information, the starting time frame indexes t1 and t2 of the adjacent two measurement spectra of each particle are called, the starting time difference Δt = t2-t1 is obtained by subtraction, the energy level values E1 and E2 corresponding to the starting excitation state numbers of the two spectra are read respectively, the energy gap difference ΔE = |E2-E1| is calculated, and finally the transition times n1 and n2 recorded in each spectrum are called to calculate the transition step length change Δn = |n2-n1|. The above three data combinations constitute the spectrum parameter difference information three-tuple (Δt, ΔE, Δn), and are recorded uniformly in the difference set according to the particle number. For example, the starting times of the two adjacent spectra of the particle numbered 8 are 75 and 91 frames, the starting energy levels are 3.85eV and 4.12eV respectively, and the corresponding transition times are 4 and 7 times respectively. Then Δt = 16fs, ΔE = 0.27eV, Δn = 3 are calculated. The three-tuple structure has the characteristics of horizontal linkage, and the three elements will be compared with the preset offset judgment threshold respectively to realize screening, ensuring that the spectrum difference detection has fine condition setting.

[0097] S303: According to the spectral parameter difference value information, the starting time difference, energy gap difference and transition step length change of adjacent spectral segments are extracted, and it is judged whether the three data exceed the preset spectral segment offset tolerance threshold. The spectral segment path number exceeding any threshold is screened and archived according to the particle number, and the spectral segment energy gap offset path list is obtained;

[0098] According to the starting time difference Δt, energy gap difference ΔE and transition step length change Δn in the spectral parameter difference value information, comparison is made with the set starting time difference threshold T th , energy gap threshold E th and transition step length change threshold N th , if any of the differences of any particle in any spectral segment path exceeds the corresponding threshold, it is judged as a spectral segment offset path, and its particle number and corresponding spectral segment path number are written into the spectral segment offset path list. Finally, a five-tuple result with the structure of particle number-Δt-ΔE-Δn-path number is formed and archived into the main structure. The settings of the above three thresholds are as follows: the time difference threshold T th =14fs, which is obtained by adding one standard deviation to the median of the time interval of adjacent spectral segments in all paths in the sample, representing the maximum stable interval range of spectral sampling period; the energy gap threshold E th =0.25eV, which is twice the average energy fluctuation of the stable transition path in the sample, used to exclude slight energy level drift; the transition step length change threshold N th =3, which is the maximum value of the transition number change range of more than 95% particles in the sample path, having coverage and outlier recognition ability. If the particle numbered 10 is calculated as Δt=16fs>T th , ΔE=0.12eV<E th , Δn=5>N th , it is classified as an offset path because two of the three thresholds are exceeded, and finally written into the spectral segment energy gap offset path list for subsequent direction trend matching and path splicing judgment.

[0099] Please refer to Figure 5 , the specific steps of S4 are as follows:

[0100] S401: Based on the spectral segment energy gap offset path list, the continuous five-step transition direction vector sequence of the particle in the path is extracted, and the direction angle change value list is established in time sequence to generate the direction angle change value list;

[0101] Based on the spectral segment energy gap offset path list, all particle trajectory numbers marked as offset paths are traversed in turn, and the direction unit vector group of the last five jumps in each particle path is extracted After the direction vector sequence is arranged in ascending order of time frame, the included angle calculation between two consecutive jumps is performed, and the included angle is realized by the cosine inverse cosine function combined with the dot product of unit vectors, that is, the unit vectors of two jumps are the direction angle change value The angle value is in radian units and is rounded to four decimal places. Four angle change values θ1, θ2, θ3, θ4 are then constructed based on the five direction vectors, and a direction angle change value list is obtained, which has the form [θ1, θ2, θ3, θ4]. For example, the direction angles of the last five jumps in the path of particle No. 12 are (0.42, 0.50, 0.56, 0.65) rad, and the direction angle change value list is [0.08, 0.06, 0.09, 0.07]. This sequence is directly passed to the next step for angle trend determination.

[0102] S402: Based on the direction angle change value list, first-order angle difference processing is performed on the direction angle change values of adjacent time steps, and the mean and variance of the difference sequence are extracted. The mean and variance of the direction angle change of the previous trajectory are combined to calculate the trend similarity, and the direction trend matching degree value is obtained.

[0103] The formula for obtaining the direction trend matching degree value is as follows:

[0104]

[0105] where M represents the direction trend matching degree value, which is a dimensionless number, represents the normalized value of the current path direction angle change difference mean, which is obtained by dividing the current path difference mean by the reference batch average difference value, represents the normalized value of the previous trajectory direction angle change difference mean, which is obtained by dividing the previous trajectory difference mean by the reference batch average difference value, σ α represents the normalized value of the current path direction angle change difference mean, which is obtained by dividing the current path difference mean by the reference batch average difference value, β represents the normalized value of the previous trajectory direction angle change difference mean, which is obtained by dividing the previous trajectory difference mean by the reference batch average difference value, Δα k represents the normalized value of the kth step direction angle change difference of the current path, which is obtained by dividing the step difference value by the reference batch average difference value, Δβ kis the normalized value of the difference of the direction angle change of the kth step of the previous trajectory, obtained by dividing the difference value of this step by the average difference value of the reference batch, n is the number of time steps participating in the comparison, which is an integer data, v is the normalized value of the relative speed, obtained by dividing the average speed of the current path particle by the average speed of the reference batch, η is the normalized value of the path disturbance amplitude, obtained by dividing the current path disturbance amplitude by the reference batch disturbance amplitude, the setting of the direction trend matching threshold is based on the 90th percentile value of the trend matching degree distribution in the reference batch, and all parameters are numerical data and come from the molecular dynamics measurement results;

[0106] Based on the list of direction angle change values, first perform a first-order difference operation on the continuous angle sequence [θ1, θ2, θ3, θ4] to obtain the angle increment sequence [Δθ1, Δθ2, Δθ3], and take this sequence as the difference sequence of the direction angle change of the current path, denoted as Δα k , calculate its arithmetic mean μ α and standard deviation σ α , and introduce the average difference value μ ref and the standard deviation σ ref of the reference batch path to perform normalization, respectively obtaining and At the same time, the difference sequence Δβ k of the previous trajectory is also subjected to the same processing, obtaining and The normalized difference sequences in the current path and the previous trajectory are compared step by step, and the absolute difference value |Δα k - Δβ k | of each step is calculated, and then summed and divided by the number of time steps n and the normalized value of the relative speed of the current particle , and then output in the form of the square root of the whole, and the third term is the normalized amount of path disturbance amplitude The disturbance is the square mean of the fitting residual of the direction angle change curve of the path, and the three parts respectively constitute the weighted items of the direction trend matching degree calculation formula, and the complete expression is:

[0107]

[0108] The first term of the formula represents the deviation of the difference mean of the current path and the previous trajectory, and the standard deviation is combined for standardization, so that the mean deviation has a dimensionless feature while considering the fluctuation amplitude, and the second term The third term ln(1+η) is used to measure whether the path disturbance is outside the reference fluctuation interval. The nonlinear function structure can amplify the penalty value of the significantly disturbed path. The overall structure embodies the comprehensive expression of the mean consistency, curve proximity and disturbance control ability of the matching degree. The final output trend matching degree M is a dimensionless real value. The smaller the value, the more consistent the current path and the previous trajectory in the direction trend. The larger the value, the more significant the difference between the two trajectories. This value will be compared with the fixed threshold in the subsequent steps as the basis for judging the path splicing adaptability. If the particle numbered 15 has a direction difference mean of 0.070, a previous segment of 0.062, a reference of 0.065, a current standard deviation of 0.015, a previous segment of 0.013, a reference of 0.012, an average speed of 320 m / s, a reference speed of 400 m / s, a path disturbance residual of 0.020, and a reference of 0.018, then the formula gives:

[0109]

[0110] The final matching degree value M=0.9583 can be used to compare with the matching degree threshold to judge the splicing feasibility. Its physical meaning is that the path has strong consistency with the previous trajectory in the direction angle change rate, the fluctuation curvature is controlled within the reference range, the disturbance amplitude is within the acceptable deviation interval, and the value less than 1 indicates that the overall trend is stable, continuous, and has high structure agreement, which is suitable for subsequent trajectory splicing processing. If the value needs to be compared with the threshold, the 90th percentile result τ=0.93 needs to be called to judge whether the splicing condition is met.

[0111] Table 1: Trend matching parameter example calculation table

[0112] Parameter item Current path value Previous segment trajectory value Reference batch mean value Normalized value Difference mean μ 0.070 0.062 0.065 1.08 / 0.95 Standard deviation σ 0.015 0.013 0.012 1.25 / 1.10 Average speed v (m / s) 320 – 400 0.80 Disturbance amplitude ∈ 0.020 – 0.018 1.111 Matching degree result M – – – 0.9613

[0113] As shown in Table 1, the ratio of each parameter after normalization in the complete calculation process can be traced back to the ratio of the standard sample mean and the current path observation value, ensuring that the final matching degree calculation has numerical verifiability and stable comparability.

[0114] S403: According to the direction trend matching degree value, compare the matching degree value with the direction trend matching threshold, filter the path number set that exceeds the matching threshold, and record it as the splicable trajectory number, and establish the quantum coherence measurement splicable trajectory set;

[0115] According to the direction trend matching degree value M calculated in the second step, the 90th percentile value of all path trend matching degrees in the reference batch is called as the judgment threshold τ = 0.93, the numbers of all particles whose path matching degree values are greater than the threshold are screened out, and the path numbers are recorded as effective splicing paths, that is, if the calculation result of a path of particle number 12 is M = 0.9613 > 0.93, the path number is marked to be added to the splicable trajectory set, and finally the list of all path numbers meeting the condition, the starting time frame, the particle number, and the corresponding spectral segment label are recorded to form a structure “quantum coherence measurement splicable trajectory set”, which is sorted by time and indexed for subsequent spectral segment verification index calling. The matching degree judgment threshold is a fixed value 0.93, which is derived from the 90th percentile of the trend matching degree distribution of the reference batch. The setting mode makes the false positive rate controlled below 10%, and has the ability to exclude abnormal paths, avoiding the introduction of over-fitting or pseudo-matching results, and forms a unified standard.

[0116] Please refer to Figure 6 , the specific steps of S5 are:

[0117] S501: Call the starting energy level and the ending energy level of each trajectory in the quantum coherence measurement splicable trajectory set, extract the spectral segment number and the excited state energy value, calculate the ratio of the difference between the starting and ending energy levels to the average energy difference between spectral segments, and generate the energy gap continuity ratio;

[0118] Call the starting excited state energy level value E start and the ending excited state energy level value E end of each trajectory in the quantum coherence measurement splicable trajectory set, extract the set of all spectral segment numbers crossed by the trajectory and determine the number of complete spectral segments n s it passes through in the time sequence, and extract the starting excited state energy value of each spectral segment in the crossing process in the trajectory record structure, calculate the energy interval value between adjacent spectral segments and take the average to obtain the average energy difference between the corresponding spectral segments of the trajectory , and calculate the ratio of the difference ΔE = |E end -E start | of the starting and ending energy levels to the average value to form the energy gap continuity ratio If the trajectory of particle number 19 has a starting energy level of 3.25 eV, an ending energy level of 4.10 eV, and crosses 3 spectral segments, the starting spectral segment energy levels are 3.25 eV, 3.65 eV, 3.90 eV, and 4.10 eV, the average difference between adjacent spectral segments is calculated to be , and the total energy gap difference ΔE = 0.85 eV, then the energy gap continuity ratio is The ratio represents whether the energy span between the initial and final excited states is consistent with the spectral design energy level structure. If λ is close to an integer or a small fraction, it indicates that the transition path maintains continuity in the energy level distribution. Otherwise, it indicates that the transition has a jump or misalignment. This value will be used as a quantitative indicator of spectral response integrity in subsequent interference verification.

[0119] S502: Based on the energy gap continuity ratio, the transition time sequence and the transition direction cosine value sequence of the corresponding trajectory are called to calculate the average cosine value of each trajectory, and the absolute difference value operation is performed after the average cosine value of the previous trajectory is normalized to obtain the direction consistency index;

[0120] Based on the energy gap continuity ratio, the transition time sequence and the transition direction cosine value sequence of the corresponding trajectory are called to calculate the average cosine value of each trajectory, and the absolute difference value operation is performed after the average cosine value of the previous trajectory is normalized to obtain the direction consistency index; i The average cosine value of the previous trajectory connected by the trajectory is extracted The absolute difference of the two values is calculated The reference batch average cosine difference value is used as the standard to perform normalization operation, and the direction consistency index is set to For example, particle No. 19 records 8 transitions in the trajectory, and the cosine value sequence is 0.86, 0.82, 0.88, 0.85, 0.90, 0.84, 0.87, 0.89;

[0122] The average cosine value is The average cosine value of the previous trajectory is The difference between the two is 0.034, and the reference batch average cosine difference is set to The direction consistency index is This index represents the continuity of the current trajectory in the direction trend space. The smaller the value, the more stable and continuous the direction trend is. The closer to 1, the more the direction feature switches. This value will be compared with the set direction response threshold to determine whether it is a continuous spectral evolution.

[0123] S503: According to the energy gap continuity ratio and the direction consistency index, the energy gap offset tolerance and the angle consistency index set in the spectral continuous response threshold are respectively judged, the trajectory index set that meets the continuous spectral response rule is screened, and the molecular dynamics spectral interference verification index group is established;

[0124] According to the energy gap continuity ratio λ and the direction consistency index δ, the energy gap offset tolerance Λ th and the angle consistency index threshold Δ​t h make an independent judgment, if the trajectory meets λ≤Λ th and δ≤Δ th then identified as consistent with the continuous spectrum response law, the trajectory number is added to the qualified path index set, and the final molecular dynamics spectrum interference verification index group is constructed, wherein the energy gap offset tolerance Λ th is set to 4.0, which is the average plus one standard deviation of the maximum tolerance value of the particle continuously crossing three spectrum segments in the steady-state transition, and the angle consistency index threshold Δ t h is set to 0.85, corresponding to the maximum change range of more than 90% of the continuous trajectory in the direction, if the calculation result of the particle numbered 19 is λ=3.00≤4.0, δ=0.756≤0.85, then the trajectory is determined as a continuous response trajectory, and is written into the interference verification index group structure, which is organized in ascending order of particle number, while the verification result of each path is reserved for subsequent superimposed response analysis, and finally the cross verification of the spectrum evolution rationality and the path physical continuity is completed.

[0125] The above is only a specific embodiment of the present application, but the protection scope of the present application is not limited thereto, any person skilled in the art can easily think of changes or replacements within the technical range disclosed by the present application, which should be covered within the protection scope of the present application. Therefore, the protection scope of the present application should be subject to the protection scope of the claims.

Claims

1. A method of measuring molecular dynamics based on quantum coherent control, characterized by, The method comprises the following steps: S1: obtaining full trajectory data of molecular dynamics measurement under quantum coherent control, extracting a group of electric dipole moment direction vectors and a group of corresponding atomic center-of-mass distance vectors in an electronic excited state transition, recording a transition direction difference scalar in a time sequence, and generating quantum coherent measurement transition direction difference information; S2: based on the quantum coherent measurement transition direction difference information, determining whether the momentum change direction appears a reverse amplitude increase in three continuous time windows, simultaneously detecting whether the minimum distance change rate between corresponding atoms is negative, recording the particle trajectory number meeting the condition, and obtaining a reverse momentum delay trajectory set; S3: based on the reverse momentum delay trajectory set, calculating a starting time difference value, an energy gap difference value and a transition step length change value of adjacent spectral segments, screening spectral segment path numbers with offset phenomena, and obtaining a spectral segment energy gap offset path list; S4: based on the spectral segment energy gap offset path list, performing first-order angle difference processing on the direction angle change value in the sequence, combining fitting residuals to determine whether the sequence and the previous trajectory meet the direction trend matching condition, screening a path number set meeting the condition, and obtaining a quantum coherent measurement splicable trajectory set.

2. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The quantum coherent measurement transition direction difference information includes a direction difference scalar sequence, an electric dipole moment normalized vector array, a group of atomic center-of-mass distance vectors and a transition time step index. The reverse momentum delay trajectory set specifically includes a momentum reverse amplitude particle number set, a momentum direction mutation time window, a minimum distance drop sequence between atoms and a particle trajectory time label. The spectral segment energy gap offset path list includes a spectral segment energy gap fluctuation path number, a time starting point offset value sequence, a transition step length change record and a spectral segment boundary excitation trajectory set. The quantum coherent measurement splicable trajectory set specifically refers to a direction consistent path number group, a jump trajectory similarity evaluation sequence, a direction change angle difference result and a path splicing matching label.

3. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The specific steps of S1 are as follows: S101: obtaining full trajectory data of molecular dynamics measurement under quantum coherent control, extracting a group of electric dipole moment direction vectors and a group of atomic center-of-mass distance vectors corresponding to the transition, and matching the transition pairs to establish a quantum excitation parameter mapping relationship in the transition path, and generating a transition path parameter group; S102: based on the transition path parameter group, calculating the cosine value of the included angle between the electric dipole moment direction vector and the atomic center-of-mass distance vector of each transition, and performing product processing combined with the electric dipole moment module length of the corresponding transition, and obtaining a transition direction difference value; S103: calling the transition direction difference value, arranging according to the transition time step index, and archiving the sorting structure to obtain quantum coherent measurement transition direction difference information.

4. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 3, wherein, The formula for obtaining the transition direction difference value is as follows: wherein, Θ represents the direction difference value, |p| represents the normalized value of the electric dipole moment module length, θ represents the included angle between the electric dipole moment direction vector and the center-of-mass distance vector, |r| represents the normalized value of the center-of-mass distance module length, ΔE represents the normalized value of the energy gap, and c represents the normalized value of the coherence.

5. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The specific steps of S2 are as follows: S201: Based on the quantum coherence measurement transition direction difference information, the linear momentum values of the particles in the molecular system within three time steps before and after the transition point are obtained according to the transition time mark, and a time momentum sequence is established with the particle number as the index to obtain a particle momentum sequence set; S202: The particle momentum sequence set is called, the difference operation of the momentum vector direction change is performed according to the continuous time momentum values of each particle, the particle numbers with reverse amplitude in the momentum direction in the continuous three time windows are screened, and a momentum direction reverse growth number group is generated; S203: According to the trajectory corresponding to each particle in the momentum direction reverse growth number group, the minimum distance value between atoms in the time period is extracted, and the distance change rate is judged, the trajectory number with negative distance change rate within three time steps is screened, and a reverse momentum delay trajectory set is established.

6. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The specific steps of S3 are: S301: Based on the reverse momentum delay trajectory set, the particle excited state information is called, the adjacent measurement spectral level number is extracted, a one-to-one correspondence is established according to the particle number and the spectral segment boundary time index, consistency judgment is performed on the missing or repeated numbers and the matching proportion is recorded, and spectral level matching information is obtained; S302: Based on the spectral level matching information, the start time of the adjacent measurement spectral segment, the energy value of the matching energy level and the corresponding transition step number are called, the start time difference value, the energy gap difference value and the transition step length change are calculated, and the three sequence vectors are summarized according to the particle number to obtain spectral parameter difference value information; S303: According to the spectral parameter difference value information, the start time difference value, the energy gap difference value and the transition step length change of the adjacent spectral segments are extracted, whether the three data exceeds the preset spectral segment offset tolerance threshold is judged, the spectral segment path number exceeding any threshold is screened and archived according to the particle number, and a spectral energy gap offset path list is obtained.

7. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The specific steps of S4 are: S401: Based on the spectral energy gap offset path list, the continuous five-step transition direction vector sequence of the particle on the path is extracted, and a direction angle change value list is established in time sequence to generate a direction angle change value list; S402: Based on the direction angle change value list, first-order angle difference processing is performed on the direction angle change values of adjacent time steps, and the mean and variance of the difference sequence are extracted, the trend similarity calculation is performed combined with the mean and variance of the previous trajectory direction angle change, and the direction trend matching degree value is obtained by operation; S403: According to the direction trend matching degree value, the matching degree value is compared with the direction trend matching threshold, the path number set exceeding the matching threshold is screened, and is recorded as a splicable trajectory number to establish a quantum coherence measurement splicable trajectory set.

8. The molecular dynamics measurement method based on quantum coherence control according to claim 7, wherein the formula for obtaining the direction trend matching degree value is: wherein, M represents a directional trend matching value, σ represents a normalized value of a current path direction angle change difference mean value, σ represents a normalized value of a previous trajectory direction angle change difference mean value, α σ represents a normalized value of a current path direction angle change difference standard deviation, β σ represents a normalized value of a previous trajectory direction angle change difference standard deviation, k Δβ represents a normalized value of a kth step direction angle change difference of a current path, k Δβ represents a normalized value of a kth step direction angle change difference of a previous trajectory, n represents a number of time steps participating in comparison, v represents a normalized value of relative speed, and η represents a normalized value of path disturbance amplitude.

9. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 1, wherein, The method further comprises the following steps: S5: calling the set of quantum coherence measurement splicable trajectories, calculating the energy gap continuity ratio and the direction consistency index according to the starting energy level and the ending energy level, the total transition time difference and the average cosine value of the angle, respectively, and comparing them with the set spectral segment continuous response threshold to generate the molecular dynamics spectral segment interference verification index group; The molecular dynamics spectral segment interference verification index group includes the energy gap continuity ratio, the direction consistency index, the spectral segment interference boundary identification mark and the response threshold deviation level.

10. The method of quantum-coherence-control-based molecular dynamics measurement according to claim 9, wherein, The specific steps of S5 are: S501: calling the starting energy level and the ending energy level of each trajectory in the set of quantum coherence measurement splicable trajectories, extracting the spectral segment number and the excited state energy value spanned, calculating the ratio of the difference between the starting and ending energy and the average energy difference between the spectral segments to generate the energy gap continuity ratio; S502: based on the energy gap continuity ratio, calling the transition time sequence and the transition direction cosine value sequence of the corresponding trajectory, calculating the average cosine value of the angle of each trajectory, and performing absolute difference operation and normalization processing on the average cosine value of the angle of the previous trajectory to obtain the direction consistency index; S503: according to the energy gap continuity ratio and the direction consistency index, respectively, judging the energy gap offset tolerance and the angle consistency index set in the spectral segment continuous response threshold, screening the trajectory index set that meets the continuous spectral segment response rule, and establishing the molecular dynamics spectral segment interference verification index group.

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