CN112164292B - Interactive molecular building block and molecular building block interaction system - Google Patents
Interactive molecular building block and molecular building block interaction system Download PDFInfo
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- CN112164292B CN112164292B CN202011092694.8A CN202011092694A CN112164292B CN 112164292 B CN112164292 B CN 112164292B CN 202011092694 A CN202011092694 A CN 202011092694A CN 112164292 B CN112164292 B CN 112164292B
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Abstract
An interactive molecular building block and molecular building block interaction system, comprising: control socket module, atomic ball module, molecular key module, control socket module includes: socket body, socket connector, atomic ball module includes: atomic ball body, atomic ball connector are provided with a plurality of atomic ball connectors on the atomic ball module, and the molecular bond module includes: conventional molecular bond module, flexible molecular bond module, conventional molecular bond module includes: the single bond module, the double bond module, the triple bond module, single bond module or double bond module or triple bond module include: conventional molecular bond body, conventional molecular bond connector, flexible molecular bond module: a flexible molecular bond body, a flexible molecular bond connector; according to the interactive molecular building block and the molecular building block interactive system, the flexible molecular key module is arranged to support accurate digital measurement of the angle of the flexible molecular key in the molecule, the interaction between the molecular model and the interactive system is realized by controlling the socket module, and the interactive system is simulated in real time when the entity model is operated.
Description
Technical Field
The invention relates to building blocks, in particular to an interactive molecular building block and a molecular building block interactive system.
Background
The molecular entity models currently used for research, development and teaching are basically all stick bricks made of plastics or metals. Such blocks are composed of solid spheres of different sizes (representing different atoms) and short solid rods of different lengths (representing different chemical bonds). The user can splice the building blocks according to the structure of the target molecule (including the atoms inside and the chemical bonds between the atoms) to obtain a corresponding solid chemical molecular structure model.
The current technology is only a simple building block, and only a microscopic molecular structure can be simply shown to be amplified to the size of the building block to provide visual perception for users. In actual research and development, the molecular structure building blocks need to be operated more accurately in combination with a computer, and real-time feedback can be formed with the building blocks. For example, during the development of drug molecules, the rotation of the flexible angle in the molecule can greatly affect the energy and stability of the molecule itself. The current technology is very difficult if one wishes to intuitively see what the most stable molecular structure is actually magnified.
On the other hand, these previous research and development operations were performed directly by computer simulation, so that the user could only see a virtual molecular structure model through the display. This requires the user to have a strong imagination to convert the virtual scene into a physical scene in the mind. In the actual research and development and teaching processes, the model capable of being touched and operated really is more visual, and the achieved effect is better.
Disclosure of Invention
In this regard, there is a need for an interactive molecular building block that improves interactivity.
Meanwhile, a crystal interaction system capable of improving interactivity is provided.
An interactive molecular building block, comprising: control socket module, atomic ball module, molecular bond module, control socket module includes: socket ontology and setting are in socket connector on the socket ontology, the atomic ball module includes: atomic ball body and set up on atomic ball body and with socket connector complex atomic ball connector, be provided with a plurality of on the atomic ball module atomic ball connector, the molecular bond module includes: a conventional molecular bond module, and a flexible molecular bond module, the conventional molecular bond module comprising: the single bond module or the double bond module or the triple bond module comprises: the flexible molecular bond module comprises a conventional molecular bond body and a conventional molecular bond connector which is arranged at the end part of the conventional molecular bond body and is matched with the atomic sphere connector, wherein the flexible molecular bond module comprises: the flexible molecular bond connector is arranged at the end part of the flexible molecular bond body and is matched with the atomic sphere connector.
In a preferred embodiment, the socket body is provided with a control module, a power supply connected with the control module for supplying power, and a communication module connected with the control module and controlled to communicate, and the socket connector is connected with the control module.
In a preferred embodiment, the socket body is a hollow structure, forming a socket inner cavity; the receptacle connector includes: the socket connector comprises a socket connector body, a socket plug baffle arranged on the socket connector body, a socket plug arranged at one end of the socket connector body, and a connecting interface arranged at one end of the socket plug.
In a preferred embodiment, the atomic ball module or the molecular bond module has an identification ID, the atomic ball module further includes an atomic ball processing module embedded in the atomic ball body, the atomic ball connector is electrically connected to the atomic ball processing module, and the atomic ball processing module records the identification ID, the attribute, the coordinate or the position of the atomic ball connector of the atomic ball module.
In a preferred embodiment, the atomic ball body is a hollow structure, the atomic ball processing module is disposed in the hollow structure, and the atomic ball connector includes: key mouth and setting are in slot in the key mouth, the contained angle between the key mouth is different in order to correspond different molecular bond contained angles, and every key mouth is connected to atom ball processing module and is provided with the serial number, atom ball module's attribute includes: the atom represented.
In a preferred embodiment, the key-way comprises: a first key way U, a second key way D, a third key way N, a fourth key way S, a fifth key way W, a sixth key way E, a seventh key way 105-1, an eighth key way 105-2, a ninth key way 107-1, a tenth key way 107-2, an eleventh key way 107-3, a twelfth key way 109-2, a thirteenth key way 109-3, a fourteenth key way 109-4, a fifteenth key way 120-2 and a sixteenth key way 120-3, wherein the coordinates of the atomic ball connector comprise: longitude and latitude coordinates of the center of a key port on the spherical surface of the atomic sphere body, longitude and latitude coordinates of a first key port U are N90 degrees/E0 degrees, longitude and latitude coordinates of a second key port D are S90 degrees/E0 degrees, longitude and latitude coordinates of a third key port N are N0 degrees/E180 degrees, longitude and latitude coordinates of a fourth key port S are N0 degrees/E0 degrees, longitude and latitude coordinates of a fifth key port W are N0 degrees/W90 degrees, longitude and latitude coordinates of a sixth key port E are N0 degrees/E90 degrees, longitude and latitude coordinates of a seventh key port 105-1 are N37 degrees 30'/E90 degrees, longitude and latitude coordinates of an eighth key port 105-2 are N37 degrees 30'/W90 degrees, longitude and latitude coordinates of a ninth key port 107-1 are N30 degrees/E120 degrees, longitude and latitude coordinates of a tenth key port 105-2 are N30 degrees/E120 degrees/W78 degrees, W30 degrees, longitude and latitude coordinates of a tenth key port W30 degrees, the longitude and latitude coordinates of the eleventh key port 107-3 are N30 °/E0 °, the longitude and latitude coordinates of the twelfth key port 109-2 are S19 °/E30 °, the longitude and latitude coordinates of the thirteenth key port 109-3 are S19 °/W90 °, the longitude and latitude coordinates of the fourteenth key port 109-4 are S19 °/E28 °, the longitude and latitude coordinates of the fifteenth key port 120-2 are N0 °/W30 °, and the longitude and latitude coordinates of the sixteenth key port 120-3 are N0 °/W150 °.
In a preferred embodiment, the single-bond module or the double-bond module or the triple-bond module further comprises: the conventional molecular bond processing module is embedded in a conventional molecular bond body, the conventional molecular bond connector is electrically connected with the conventional molecular bond processing module, the conventional molecular bond processing module records the identification ID and the attribute of the conventional molecular bond module, a conventional molecular bond plug baffle is arranged between the conventional molecular bond body and the conventional molecular bond connector, the conventional molecular bond body is of a hollow structure, and the conventional molecular bond connector comprises: the molecular bond plug is arranged at the end part of the conventional molecular bond body, and the connecting interface is arranged at one end of the molecular bond plug.
In a preferred embodiment, the flexible molecular bond module further comprises: the built-in flexible molecular key that has in the flexible molecular key body handles the module, the flexible molecular key handles the identification ID of module, the attribute of module record this flexible molecular key, flexible molecular key connector with flexible molecular key handles module electric connection, flexible molecular key body one end with be provided with flexible molecular key plug baffle between the flexible molecular key connector, the other end that flexible molecular key body and another flexible molecular key connector are connected is provided with the encoder, the encoder with flexible molecular key handles module electric connection, flexible molecular key body is hollow structure, flexible molecular key connector includes: the flexible molecular key plug is arranged at the end part of the flexible molecular key body, and the connecting interface is arranged at one end of the flexible molecular key plug.
A molecular building block interaction system, comprising:
determining atomic and molecular bonds: the control socket module that detects communication connection detects the molecular bond module of being connected between the atomic ball module that is connected with control socket module, the atomic ball module, detects the discernment ID, the attribute of atomic ball module, molecular bond module, confirms the molecular bond that represents atom, molecular bond module that atomic ball module represented and represent, and the molecular bond module includes: a conventional molecular bond module and a flexible molecular bond module, the conventional molecular bond module representing a molecular bond formed between two atoms within a molecule, the flexible molecular bond module representing a flexible molecular bond formed between two atoms within a molecule, the conventional molecular bond module comprising: the virtual molecule comprises a single-bond module, a double-bond module and a triple-bond module, wherein the single-bond module represents a single bond, the double-bond module represents a double bond, the triple-bond module represents a triple bond, and the conventional molecular bond type of the virtual molecule is determined according to the type of the conventional molecular bond module;
constructing a virtual molecule: detecting a key port number on an atomic sphere module connected with the molecular bond module and the atomic sphere module, determining a key port coordinate according to the key port number, calculating a position according to the key port coordinate, and constructing a virtual molecular structure according to the properties of the atomic sphere module and the molecular bond module and the key port position of the molecular bond module inserted into and connected to the atomic sphere module;
And (3) analysis and calculation: and carrying out analysis calculation according to the constructed virtual molecular structure.
In a preferred embodiment, further comprising: and (3) disconnection display: if the disconnection of the atomic sphere module or the molecular bond module connected with the control socket module is detected, the display of the disconnected part is controlled to be deleted, and the display of the connected part of the control socket module is kept; the determining atomic-to-molecular bonds further comprises: detecting an encoder of the flexible molecular bond module, reading the current rotation angle of the flexible molecular bond module according to the encoder on the flexible molecular bond, and changing the relative included angle of the molecular groups at two ends of the flexible molecular bond according to the rotation of the flexible molecular bond module; the properties of the atomic sphere module comprise: the atoms represented, the molecular bond module properties comprising: the molecular bond type is represented.
The molecular key module of the interactive molecular building block and the molecular building block interactive system comprises: the conventional molecular bond module and the flexible molecular bond module support accurate digital measurement of flexible molecular bond angles in molecules by arranging the flexible molecular bond module, communication between each atomic ball module and the molecular bond module in the molecular model is realized, meanwhile, interactive communication between the molecular model and an interactive system is realized by controlling the socket module, digital twins are realized by the molecular model and a virtual model in the interactive system, and when a user operates the entity model, simulation can be carried out in the interactive system in real time and calculation of molecular energy is supported; the user can accurately operate the molecular structure through the set of building blocks and obtain feedback in software in real time, so that the quality and efficiency of research and development and teaching are greatly improved.
Drawings
Fig. 1 is a schematic diagram of a portion of a control jack module of an interactive molecular building block according to an embodiment of the present invention;
FIG. 2 is a schematic diagram of a partial structure of an atomic ball module of an interactive molecular building block according to an embodiment of the present invention;
FIG. 3 is a schematic diagram of a portion of a conventional molecular key module of an interactive molecular building block according to an embodiment of the present invention;
fig. 4 is a schematic partial structural diagram of a flexible molecular key module of an interactive molecular building block according to an embodiment of the present invention.
Detailed Description
As shown in fig. 1 to 4, an interactive molecular building block according to an embodiment of the present invention includes: a control socket module 20, an atom ball module 40, and a molecular bond module.
The control jack module 20 includes: a socket body 22, and a socket connector 24 provided on the socket body 22.
Further, the socket body 22 of the present embodiment is a hollow structure, forming a socket cavity 222.
Further, the socket body 22 of the present embodiment is provided with a control module, a power supply connected to the control module for supplying power, and a communication module connected to the control module and controlled to communicate with the control module. In this embodiment, preferably, the communication module may be a bluetooth module. The socket connector of the present embodiment is connected to the control module.
Further, receptacle connector 24 of the present embodiment includes: a socket connector body 242, a socket plug 244 provided at one end of the socket connector body 242, a connection interface 246 provided at one end of the socket plug 244, and a socket plug shield 248 provided between the socket connector body 242 and the socket plug 244. The connection interface 246 of this embodiment is preferably a Type-C interface.
The control jack module 20 is a key component of the overall block control and interaction with the software system. The main body of the control socket 20 may have other shapes such as a square body, a sphere, and the like. The control socket module 20 is hollow inside, and has a built-in circuit board, a battery, and a bluetooth module. Receptacle body 22 of control jack module 20 has an extended cylindrical receptacle connector 24 and the end of receptacle connector 24 mounts the Type-C interface. The atomic balls described later have corresponding key socket receptacles.
The control socket module 20 of this embodiment collects data information of the connected atomic sphere module 40 and the molecular bond module including the conventional molecular bond module 62 and the flexible molecular bond module 64 through the Type-C connection interface, and then sends the collected data to a matched software system in real time through bluetooth. Thus, the software system can construct and update the virtual molecular structure in real time and calculate the energy of the molecules.
Each block of the interactive molecular block of this embodiment has a built-in chip, and a unique identification ID (Identity document) of this block and an attribute of this block are recorded in the chip.
Different building block type attributes can be represented by codes or letters, such as an atomic ball module represented by A and a molecular key module represented by B.
An atomic sphere module attribute, if the building block type attribute is A, the atomic sphere module attribute is represented by an atom such as a letter code of the atom, for example, hydrogen is H, carbon is C, and oxygen is O; if the building block type attribute is B, the attribute is null.
A molecular key module attribute, wherein if the building block type attribute is B and the building block is a conventional molecular key module, the attribute is N; the building block is a flexible molecular key module, and the attribute is R. If the building block type attribute is A, the attribute is null.
When a block is plugged into a control jack module 20 or other block to which the control jack module 20 is connected, the control jack module 20 reads the ID of this block and the properties of its block. By the nature of the building blocks, the system can determine what atom is inserted and what molecular bond is.
As shown in fig. 2, further, the atomic sphere module 40 of the present embodiment includes: a ball body 42, and a ball connector 44 disposed on the ball body 42 and mated with the socket connector 24. The atomic ball module 40 is provided with a plurality of atomic ball connectors 44. The atomic ball module has an identification ID.
Further, the atomic sphere module 40 of the present embodiment further includes: and an atomic ball processing module built in the atomic ball body 42. The atomic ball processing module records the identification ID, the attribute, and the coordinate or the position of the atomic ball connector of the atomic ball module. The ball connector 44 is electrically connected to the ball processing module.
Further, the atomic sphere body 42 of the present embodiment has a hollow structure. The atom ball processing module is arranged in the hollow structure. The atomic ball connector 44 includes: the key opening and the slot arranged in the key opening. The angles between the key openings are different to correspond to different molecular bond angles. Each key port is connected to the atom ball processing module and is provided with a number. The attributes of the atomic ball module include: the atom represented.
Different atoms can be judged by the attributes of the building blocks.
The keys on the atomic ball module 40 have numbers, and the circuits of the keys are connected to the chips of the atomic ball processing module and correspond to the numbers one by one. If a key port is inserted into the molecular bond module, the chip sends the corresponding key port number and insertion state to the system. The system can calculate different positions according to longitude and latitude coordinates of the system through different key port numbers.
The atomic sphere module 40 is a set of spherical structures representing atoms inside a molecule. The configuration of the set of spheres is consistent and the sizes of spheres representing different atoms may vary. In actual use, the size ratio of the spheres representing the atoms can be made in proportion to the atomic radius. The number of spheres in this group is not limited and can be produced as desired depending on the number of atoms in the molecule and the number of molecules that need to be assembled. The key opening of the present embodiment is cylindrical and is concave inward from the spherical surface of the atomic sphere body 42. The slot of the present embodiment is preferably a Type-C slot. There is a Type-C slot in each key.
The conventional molecular bond module and the flexible molecular bond module can be directly inserted into the key interface and then communicate through the Type-C connection interface. The included angles between the key ports are different in degree, and correspond to different molecular bond included angles. The key openings of this embodiment include 16 key openings that can make up a common molecular bond angle. Corresponding keyways can be added by the same design if other special angles are required in use.
Table one: the distribution of the bond ports on the spherical surface of the atomic sphere body 42 of the present embodiment is as follows:
table two: the common molecular bond angles corresponding to the bond openings are detailed below:
The interior of the ball of the atom ball module 40 is hollow, and a circuit board is arranged in the atom ball module and is used for processing the information of each Type-C interface of the key interface. The receptacle plug 244 of the control receptacle module 20 can be inserted into any one of the key ports, and the atomic ball module 40 transmits information to the control receptacle module 20 through the Type-C interface.
Further, the molecular bond module of the present embodiment has an identification ID. The molecular bond module includes: a conventional molecular bond module 62 and a flexible molecular bond module 64.
As shown in fig. 3, the conventional molecular bond module 62 includes: single bond module, double bond module, triple bond module. A single bond module or a double bond module or a triple bond module comprising: a conventional molecular bond 622, and a conventional molecular bond connector 624 disposed at the end 622 of the conventional molecular bond and mated with the atomic sphere connector.
The single-bond module or the double-bond module or the triple-bond module further comprises: a conventional molecular bond processing module built in the conventional molecular bond body 622. The conventional molecular bond connector 624 is electrically connected to the conventional molecular bond processing module. And the conventional molecular bond processing module records the identification ID and the attribute of the conventional molecular bond module. The conventional molecular bond body is a hollow structure.
Further, a conventional molecular bond plug baffle 626 is disposed between the conventional molecular bond body 622 and the conventional molecular bond connector 624 of the present embodiment.
Further, the conventional molecular key connector 624 of the present embodiment: a molecular key plug 6242 arranged at the end of the conventional molecular key body 622, and a connection interface 6244 arranged at one end of the molecular key plug 6242.
The conventional molecular bond module 62 of this embodiment is cylindrical and represents a molecular bond formed between two atoms within a molecule. The conventional molecular bond body is a hollow structure and is internally provided with a circuit board. The conventional molecular bond key body 622 is provided with conventional molecular bond connectors 624 at both ends, and is provided with Type-C interfaces at both ends, and when the molecular bond plug 6242 is inserted into the key interface of the atomic ball module 40, the atomic ball module 40 and the conventional molecular bond module 62 can communicate through the Type-C interfaces. The two ends of the conventional molecular key module 62 are respectively provided with a conventional molecular key plug baffle 626, so that the Type-C interface and other communication lines are prevented from being damaged by excessive force during insertion.
The conventional molecular bond module 62 can produce bond bodies with different lengths and thicknesses according to the length ratio of actual molecular bonds and the types of bonds (such as single bonds, double bonds and triple bonds). For example, single bonds, double bonds and triple bonds can be produced in a ratio of 1:2: 3.
As shown in fig. 4, further, the flexible molecular bond module 64 of the present embodiment: a flexible molecular bond 642 and a flexible molecular bond connector 644 disposed at an end of the flexible molecular bond 642 and cooperating with the atomic sphere connector.
Further, the flexible molecular bond module 64 of the present embodiment further includes: a flexible molecular bond processing module is built in the flexible molecular bond body 642.
The flexible molecular bond processing module of the embodiment records the identification ID and the attribute of the flexible molecular bond module. The flexible molecular bond connector 644 is electrically connected with the flexible molecular bond processing module.
Further, a flexible molecular key plug baffle 646 is arranged between one end of the flexible molecular key body 642 and the flexible molecular key connector 644 of the embodiment. The other end of the flexible molecular bond 642 connected to the other flexible molecular bond connector 644 is provided with an encoder 648. The encoder 648 is electrically connected to the flexible molecular bond processing module. Preferably, the encoder of the present embodiment is an absolute encoder. The flexible molecular bond 642 is a hollow structure. The flexible molecular key connector 644 includes: a flexible molecular key plug 6442 provided at an end of the flexible molecular key body 642, and a connection interface 6444 provided at one end of the flexible molecular key plug 6442. Preferably, the connection interface 6444 of the flexible molecular key connector 644 of the present embodiment is a Type-C interface.
The flexible molecular bond module of the present embodiment is cylindrical and represents a flexible molecular bond formed between two atoms in a molecule.
The flexible molecular bond is a single bond rotatable within a molecule. Generally, when a sigma bond is formed between two atoms, the groups at the two ends of the bond can rotate along the bond axis to form different molecular conformations.
The construction of the flexible molecular bond module of the present embodiment is substantially the same as that of the conventional molecular bond module. The difference is that an absolute encoder is installed at one end of the flexible molecular key module at the position of the flexible molecular key plug shutter 646.
The rotary encoder measures the rotation angle. The absolute value rotary encoder has a plurality of optical channel scribes on an optical code disc, each of which is sequentially arranged by 2 lines, 4 lines, 8 lines and 16 lines, so that at each position of the encoder, a group of unique 2-system codes (Gray codes) from the zero power of 2 to the n-1 power of 2 is obtained by reading the pass and the dark of each scribe line, which is called an n-bit absolute encoder. Such encoders are memorized by means of an opto-electronic code disc.
An absolute encoder determines the code from mechanical position without the need for memory, the need for finding a reference point, and without counting all the time, when it is needed to know the position, and when to read its position. Therefore, the anti-interference characteristic of the encoder and the reliability of data are greatly improved.
From a single-turn absolute value encoder to a multi-turn absolute value encoder, the absolute value rotates the single-turn absolute value encoder to measure each scribed line of the photoelectric coded disc in rotation to obtain a unique code, when the rotation exceeds 360 degrees, the code returns to the original point, so that the principle that the absolute code is unique is not met, and the code can only be used for measurement within 360 degrees of a rotation range and is called as the single-turn absolute value encoder.
The inside of the absolute value rotary encoder is provided with a zero-degree mark pointer 649, and the flexible molecular key body 642 is provided with a scale of 0-360 degrees corresponding to the zero-degree mark pointer. The encoder can rotate along the axis of the flexible molecular key body 642, and in the initial state, the zero degree mark pointer on the flexible molecular key body 642 points to 0, which is the angular reading of the encoder is also 0. During the use process, a user can rotate the encoder, and the key body at one end connected with the encoder forms a rotation angle with the key body at the other end, and the rotation angle can be read from the encoder.
The matched software system of the invention can be installed on a computer or a mobile phone. The software receives the information transmitted from the control socket module 20 through the bluetooth module of the computer or the mobile phone, and the communication between the equipment and the software is completed.
The matched software can display the atom ball module and the molecular bond module (including other atom ball modules and molecular bond modules connected with the atom ball module and the molecular bond module) connected with the current control socket module 20 in real time.
A matched software is internally provided with a molecular energy calculation module, and the energy is calculated by using a force field, a semi-empirical method and a high-precision quantum chemical method.
The matched software system can be installed on a computer or a mobile phone. The software receives the information transmitted from the control socket through a Bluetooth module of the computer or the mobile phone to complete the communication between the equipment and the software.
The matched software can display the atomic ball module and the molecular bond module (including other atomic ball modules and molecular bond modules connected with the atomic ball module and the molecular bond module) connected with the current control socket module in real time.
A matched software is internally provided with a molecular energy calculation module, and the energy is calculated by using a force field, a semi-empirical method and a high-precision quantum chemical method.
When a user needs to build a molecular model, it is first necessary to select an atom suitable as an initial position from all atoms in the molecule. There is no particular requirement for selection, but from a convenience of use, it is recommended to select the most marginal, least bonded atom as the initial atom.
After the initial atom is selected, an atom sphere module is selected, and the key interface to be used is determined according to the type of the atom and the type of the bond angle (see table 2 for the determination rule). Any unused key ports are then inserted into the control jack module. At this time, the control socket module acquires that the model is inserted into an atomic ball module through the Type-C interface, and transmits the information to the matched software. The companion software will display an atomic ball on the interface. The user can edit the corresponding atom type of the atomic sphere module in the software to be consistent with the target molecule.
And then selecting a corresponding molecular bond module according to the type of the molecular bond between the atom and other atoms. In the case of flexible bonds, flexible molecular bond modules are selected, and other types of bonds are selected from conventional molecular bond modules. And then inserting the molecular bond module into the key hole of the atomic sphere module according to the key hole determined in the previous step. At this time, the atomic sphere module sends the key port number inserted into the molecular bond to the control socket module, and the control socket module sends the information to the matching software. The software will display the molecular bond modules inserted on the atomic sphere module on the interface. The user can edit the corresponding bond types of the molecular bonds in the software to be consistent with the target molecules. And repeating the process according to the combination mode of atoms and molecular bonds in the target molecule until the whole molecular model is assembled.
If the molecular bond module is pulled out from the key hole of the atomic sphere module 40, the atomic sphere module 40 or the molecular bond module connected with the control socket module will send a disconnection signal to the control socket module 20 through connection, and at this time, the software system will delete the display of the disconnected part and only keep the display of the molecular group connected with the control socket module 20.
If the built molecular model comprises the flexible molecular bond module, a user can change the relative included angle of the molecular groups at two ends by rotating the flexible molecular bond module around the key axis. The user is when rotatory, and the encoder can read current rotatory angle in real time to transmit information transmission for control socket module all the way through Type-C interface. The control socket module transmits information to the matched software, and the software can update and display the information by pressing the rotating angle of the flexible key module.
After a user builds a molecular model, the molecular energy calculation function can be started through matched software. The software will then calculate the energy from the three-dimensional structure of the current molecular model. If the user rotates the flexible molecular bond in the model, the software can adjust the three-dimensional structure of the simulated molecular model in real time according to the rotating angle and calculate the energy.
The molecular building block interaction system of an embodiment of the invention comprises:
determining atomic and molecular bonds: the control socket module that detects communication connection detects the molecular bond module of being connected between the atomic ball module that is connected with control socket module, the atomic ball module, detects the attribute of atomic ball module, molecular bond module, confirms the molecular bond that represents atom, molecular bond module that the atomic ball module represented represents and the molecular bond module represents, and the molecular bond module includes: the conventional molecular bond module represents a molecular bond formed between two atoms in a molecule, the flexible molecular bond module represents a flexible molecular bond formed between two atoms in a molecule, and the conventional molecular bond module comprises: the virtual molecule comprises a single-bond module, a double-bond module and a triple-bond module, wherein the single-bond module represents a single bond, the double-bond module represents a double bond, the triple-bond module represents a triple bond, and the conventional molecular bond type of the virtual molecule is determined according to the type of the conventional molecular bond module;
constructing a virtual molecule: detecting a key port number on an atomic sphere module connected with the molecular bond module and the atomic sphere module, determining a key port coordinate according to the key port number, calculating a position according to the key port coordinate, and constructing a virtual molecular structure according to the properties of the atomic sphere module and the molecular bond module and the key port position of the molecular bond module inserted into and connected to the atomic sphere module;
And (3) analysis and calculation: and carrying out analysis calculation according to the constructed virtual molecular structure.
Further, the determining the atomic-to-molecular bond of the embodiment further includes: and the encoder for detecting the flexible molecular bond module reads the current rotation angle of the flexible molecular bond module according to the encoder on the flexible molecular bond, and changes the relative included angle of the molecular groups at two ends of the flexible molecular bond according to the rotation of the flexible molecular bond module.
The properties of the atomic sphere module include: the atoms represented, the molecular bond module properties comprising: the type of molecular bond represented.
The molecular building block interaction system of this embodiment can display the constructed virtual molecular structure in real time according to the atomic ball module and the molecular key module (including other atomic ball modules and molecular key modules connected to these atomic ball modules and molecular key modules) connected to the current control socket module.
The molecular building block interaction system of the embodiment is internally provided with a molecular energy calculation module, and supports the calculation of energy by using a force field, a semi-empirical method and a high-precision quantum chemical method.
When a user needs to build a molecular model, one atom suitable as an initial position needs to be selected from all atoms in a molecule. There is no particular requirement for selection, and it may be advisable to select the most marginal, least bonded atom as the initial atom from the standpoint of ease of use.
After the initial atom is selected, an atom ball is taken, and the bond interface to be used is determined according to the type of the atom and the type of the bond angle (see table 2 for the determination rule). The key openings of any number of unused atom ball modules 40 are then inserted into the control jack module 20. At this moment, the control socket module acquires that an atomic ball module is inserted into the model through the Type-C interface, and transmits the information to the molecular building block interactive system, and the molecular building block interactive system can display an atomic ball on the interface. The user can edit the atom type corresponding to the atomic sphere in the molecular building block interactive system, and the atom type is consistent with the target molecule.
And selecting a corresponding molecular bond module according to the type of the molecular bond between the atom and other atoms. In the case of flexible molecular bonds, the flexible molecular bond module 64 is selected, and other types of bonds are selected from the conventional molecular bond module 62. Then, according to the determined key opening in the previous step, the molecular key module is inserted into the key opening of the atomic sphere module 40. At this time, the atomic ball module 40 will send the key port number inserted into the molecular key module to the control socket module 20, and the control socket module 20 will send the information to the molecular building block interaction system. The molecular building block interactive system will display the insertion of the molecular bonds on the atoms according to the insertion of the molecular bond modules on the atomic sphere module 40 on the interface. The user can edit the bond types corresponding to the molecular bonds in the molecular building block interactive system to be consistent with the target molecules. And repeating the process according to the combination mode of atoms and molecular bonds in the target molecule until the whole molecular model is assembled.
If the molecular key module is pulled out from the key hole of the atomic sphere module 40, the atomic sphere module or the molecular key module connected with the control socket module sends a disconnection signal to the control socket module through connection, and at this time, the molecular building block interaction system deletes the display of the disconnected part and only keeps the display of the molecular group connected with the control socket module.
If the built molecular model includes flexible molecular bonds, the user can change the relative angle between the molecular groups at the two ends by rotating the flexible molecular bond module 64 around the bond axis. The user is when rotatory, and the encoder can read current rotatory angle in real time to transmit information transmission for control socket module all the way through Type-C interface. The control socket module transmits information to the molecular building block interaction system, and the molecular building block interaction system rotates corresponding flexible keys to corresponding angles according to the rotation control of the flexible molecular key module 64, and updates and displays the information.
After a user builds a molecular model, a molecular energy calculation function can be started through a molecular building block interaction system. At this time, the molecular building block interactive system can calculate energy according to the three-dimensional structure of the current molecular model. If the user rotates the flexible molecular key module 64 in the model, the molecular building block interaction system adjusts the three-dimensional structure of the simulated molecular model in real time according to the rotation angle of the flexible molecular key module 64, and calculates the energy.
The molecular building block interactive system directly constructs a virtual molecular structure by acquiring the IDs of the atomic ball module 40 and the molecular key module connected to the control socket module 20, the building block attributes, and the inserted key interface positions. The virtual molecular structure may be stored in the form of a mol file that records all the information that needs to be calculated.
Molecular energy calculations support energy calculation methods that can be based on molecular force fields and quantum chemistry calculation methods based on the first principles of identity. Common tools for molecular force field energy computation include Amber, charmm, etc., and common tools for quantum chemical energy computation include Gaussian, Psi4, etc.
The invention realizes the communication between each atomic sphere module and the molecular bond module in the molecular model and supports the accurate digital measurement of the flexible molecular bond angle in the molecule. At the same time, interactive communication between the molecular model and the software system is also achieved by controlling the socket module 20. Therefore, the molecular model and the virtual model in the software system realize digital twin, and when a user operates the entity model, the software system can simulate in real time and support the calculation of molecular energy. The user can accurately operate the molecular structure through the set of building blocks and obtain feedback in software in real time, so that the quality and efficiency of research and development and teaching are greatly improved.
In light of the foregoing description of the preferred embodiments according to the present application, it is to be understood that various changes and modifications may be made without departing from the spirit and scope of the invention. The technical scope of the present application is not limited to the content of the specification, and must be determined according to the scope of the claims.
As will be appreciated by one skilled in the art, embodiments of the present application may be provided as a method, system, or computer program product. Accordingly, the present application may take the form of an entirely hardware embodiment, an entirely software embodiment or an embodiment combining software and hardware aspects. Furthermore, the present application may take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, and the like) having computer-usable program code embodied therein.
The present application is described with reference to flowchart illustrations and/or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the application. It will be understood that each flow and/or block of the flow diagrams and/or block diagrams, and combinations of flows and/or blocks in the flow diagrams and/or block diagrams, can be implemented by computer program instructions. These computer program instructions may be provided to a processor of a general purpose computer, special purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, create means for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
These computer program instructions may also be stored in a computer-readable memory that can direct a computer or other programmable data processing apparatus to function in a particular manner, such that the instructions stored in the computer-readable memory produce an article of manufacture including instruction means which implement the function specified in the flowchart flow or flows and/or block diagram block or blocks.
These computer program instructions may also be loaded onto a computer or other programmable data processing apparatus to cause a series of operational steps to be performed on the computer or other programmable apparatus to produce a computer implemented process such that the instructions which execute on the computer or other programmable apparatus provide steps for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
Claims (9)
1. An interactive molecular building block, comprising: control socket module, atomic ball module, molecular bond module, control socket module includes: socket ontology and setting are in socket connector on the socket ontology, atomic ball module includes: atomic ball body and set up on atomic ball body and with socket connector complex atomic ball connector, be provided with a plurality of on the atomic ball module atomic ball connector, the molecular bond module includes: a conventional molecular bond module, and a flexible molecular bond module, the conventional molecular bond module comprising: the single bond module, double bond module, triple bond module, single bond module or double bond module or triple bond module include: the flexible molecular bond module comprises a conventional molecular bond body and a conventional molecular bond connector which is arranged at the end part of the conventional molecular bond body and is matched with the atomic ball connector, wherein the flexible molecular bond module comprises: a flexible molecular bond body and a flexible molecular bond connector which is arranged at the end part of the flexible molecular bond body and is matched with the atomic ball connector,
The atomic ball module or the molecular bond module is provided with an identification ID, the atomic ball module also comprises an atomic ball processing module which is arranged in the atomic ball body, the atomic ball connector is electrically connected with the atomic ball processing module, the atomic ball processing module records the identification ID, the attribute and the coordinate or the position of the atomic ball connector of the atomic ball module,
the atomic ball connector includes: the key ports and the slots are arranged in the key ports, included angles between the key ports are different so as to correspond to different molecular bond included angles, and each key port is connected to the atomic ball processing module and is provided with a number.
2. The interactive molecular building block of claim 1, wherein the socket body includes a control module, a power supply connected to the control module for supplying power, and a communication module connected to the control module for controlled communication, and the socket connector is connected to the control module.
3. The interactive molecular building block of claim 2, wherein the socket body is hollow, forming a socket cavity; the receptacle connector includes: the socket connector comprises a socket connector body, a socket plug baffle arranged on the socket connector body, a socket plug arranged at one end of the socket connector body, and a connecting interface arranged at one end of the socket plug.
4. The interactive molecular building block of any one of claims 1 to 3, wherein the atomic ball body is a hollow structure, the atomic ball processing module is disposed in the hollow structure, and the properties of the atomic ball module include: the atom represented.
5. The interactive molecular building block of claim 4, wherein the key openings comprise: the first key interface, the second key interface, the third key interface, the fourth key interface, the fifth key interface, the sixth key interface, the seventh key interface, the eighth key interface, the ninth key interface, the tenth key interface, the eleventh key interface, the twelfth key interface, the thirteenth key interface, the fourteenth key interface, the fifteenth key interface, the sixteenth key interface, and the coordinates of the atomic sphere connector include: longitude and latitude coordinates of the center of a key port on the spherical surface of the atomic sphere body, longitude and latitude coordinates of the first key port are N90 °/E0 °, longitude and latitude coordinates of the second key port are S90 °/E0 °, longitude and latitude coordinates of the third key port are N0 °/E180 °, longitude and latitude coordinates of the fourth key port are N0 °/E0 °, longitude and latitude coordinates of the fifth key port are N0 °/W90 °, longitude and latitude coordinates of the sixth key port are N0 °/E90 °, longitude and latitude coordinates of the seventh key port are N37 °/E90 °, longitude and latitude coordinates of the eighth key port are N37 °/30'/W90 °, longitude and longitude coordinates of the ninth key port are N30 °/E120 °, longitude coordinates of the tenth key port are N30 °/W120 °/E0 °, longitude coordinates of the eleventh key port are N3623 °/E0 °/E120 °, and longitude coordinates of the tenth key port are defined by the same degree as the first key port, and the second key port are defined by the same as the first key port, the second key port, the first key port and the second key port, the third key port, the second key port, the third key port, the second key port, the third, the second, the third, the fourth, the longitude and latitude coordinates of the twelfth key port are S19 degrees 28'/E30 degrees, the longitude and latitude coordinates of the thirteenth key port are S19 degrees 28'/W90 degrees, the longitude and latitude coordinates of the fourteenth key port are S19 degrees 28'/E150 degrees, the longitude and latitude coordinates of the fifteenth key port are N0 degrees/W30 degrees, and the longitude and latitude coordinates of the sixteenth key port are N0 degrees/W150 degrees.
6. The interactive molecular building block of any one of claims 1 to 3, wherein the single-bond module or double-bond module or triple-bond module further comprises: the conventional molecular bond processing module is embedded in a conventional molecular bond body, the conventional molecular bond connector is electrically connected with the conventional molecular bond processing module, the conventional molecular bond processing module records the identification ID and the attribute of the conventional molecular bond module, a conventional molecular bond plug baffle is arranged between the conventional molecular bond body and the conventional molecular bond connector, the conventional molecular bond body is of a hollow structure, and the conventional molecular bond connector comprises: the molecular key plug is arranged at the end part of the conventional molecular key body, and the connecting interface is arranged at one end of the molecular key plug.
7. The interactive molecular building block of any one of claims 1 to 3, wherein the flexible molecular key module further comprises: the built-in flexible molecular key that has in the flexible molecular key body handles the module, the flexible molecular key handles the identification ID of module, the attribute of module record this flexible molecular key, flexible molecular key connector with flexible molecular key handles module electric connection, flexible molecular key body one end with be provided with flexible molecular key plug baffle between the flexible molecular key connector, the other end that flexible molecular key body and another flexible molecular key connector are connected is provided with the encoder, the encoder with flexible molecular key handles module electric connection, flexible molecular key body is hollow structure, flexible molecular key connector includes: the flexible molecular key plug is arranged at the end part of the flexible molecular key body, and the connecting interface is arranged at one end of the flexible molecular key plug.
8. A molecular building block interaction system, comprising:
determining atomic and molecular bonds: detect communication connection's control socket module, detect the molecular bond module of being connected between atomic ball module, the atomic ball module of being connected with control socket module, detect the discernment ID, the attribute of atomic ball module, molecular bond module, confirm the molecular bond that represents atom, molecular bond module that atomic ball module represented, molecular bond module represented, the molecular bond module includes: the conventional molecular bond module represents a molecular bond formed between two atoms in a molecule, the flexible molecular bond module represents a flexible molecular bond formed between two atoms in a molecule, and the conventional molecular bond module comprises: the virtual molecule comprises a single-bond module, a double-bond module and a triple-bond module, wherein the single-bond module represents a single bond, the double-bond module represents a double bond, the triple-bond module represents a triple bond, and the conventional molecular bond type of the virtual molecule is determined according to the type of the conventional molecular bond module;
the determining the atomic-to-molecular bond further comprises: detecting an encoder of the flexible molecular bond module, reading the current rotation angle of the flexible molecular bond module according to the encoder on the flexible molecular bond, and changing the relative included angle of the molecular groups at two ends of the flexible molecular bond according to the rotation of the flexible molecular bond module;
Constructing a virtual molecule: detecting a key port number on an atomic sphere module connected with the molecular bond module and the atomic sphere module, determining a key port coordinate according to the key port number, calculating a position according to the key port coordinate, and constructing a virtual molecular structure according to the properties of the atomic sphere module and the molecular bond module and the key port position of the molecular bond module inserted into and connected to the atomic sphere module;
and (3) analysis and calculation: and carrying out analysis calculation according to the constructed virtual molecular structure.
9. The molecular building block interaction system of claim 8, further comprising: and (3) disconnection display: if the disconnection of the atomic sphere module or the molecular bond module connected with the control socket module is detected, the display of the disconnected part is controlled to be deleted, and the display of the connected part of the control socket module is kept; the properties of the atomic sphere module comprise: the atoms represented, the molecular bond module properties comprising: the molecular bond type is represented.
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