WO2022041110A1 - Vr头盔、晶体交互系统及方法 - Google Patents

Vr头盔、晶体交互系统及方法 Download PDF

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Publication number
WO2022041110A1
WO2022041110A1 PCT/CN2020/112060 CN2020112060W WO2022041110A1 WO 2022041110 A1 WO2022041110 A1 WO 2022041110A1 CN 2020112060 W CN2020112060 W CN 2020112060W WO 2022041110 A1 WO2022041110 A1 WO 2022041110A1
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WIPO (PCT)
Prior art keywords
crystal
interactive
display
button
helmet
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PCT/CN2020/112060
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English (en)
French (fr)
Inventor
师雪坤
马健
温书豪
赖力鹏
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深圳晶泰科技有限公司
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Priority to PCT/CN2020/112060 priority Critical patent/WO2022041110A1/zh
Publication of WO2022041110A1 publication Critical patent/WO2022041110A1/zh

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    • G—PHYSICS
    • G02—OPTICS
    • G02B—OPTICAL ELEMENTS, SYSTEMS OR APPARATUS
    • G02B27/00—Optical systems or apparatus not provided for by any of the groups G02B1/00 - G02B26/00, G02B30/00
    • G02B27/01—Head-up displays
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F3/00—Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
    • G06F3/01—Input arrangements or combined input and output arrangements for interaction between user and computer
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F3/00—Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
    • G06F3/01—Input arrangements or combined input and output arrangements for interaction between user and computer
    • G06F3/03—Arrangements for converting the position or the displacement of a member into a coded form
    • G06F3/033—Pointing devices displaced or positioned by the user, e.g. mice, trackballs, pens or joysticks; Accessories therefor
    • G06F3/0346—Pointing devices displaced or positioned by the user, e.g. mice, trackballs, pens or joysticks; Accessories therefor with detection of the device orientation or free movement in a 3D space, e.g. 3D mice, 6-DOF [six degrees of freedom] pointers using gyroscopes, accelerometers or tilt-sensors
    • G—PHYSICS
    • G09—EDUCATION; CRYPTOGRAPHY; DISPLAY; ADVERTISING; SEALS
    • G09B—EDUCATIONAL OR DEMONSTRATION APPLIANCES; APPLIANCES FOR TEACHING, OR COMMUNICATING WITH, THE BLIND, DEAF OR MUTE; MODELS; PLANETARIA; GLOBES; MAPS; DIAGRAMS
    • G09B23/00—Models for scientific, medical, or mathematical purposes, e.g. full-sized devices for demonstration purposes
    • G09B23/26—Models for scientific, medical, or mathematical purposes, e.g. full-sized devices for demonstration purposes for molecular structures; for crystallography

Definitions

  • the invention relates to interactive equipment, in particular to a VR helmet, a crystal interaction system and a method.
  • the current technology of crystal visualization and human-computer interaction is mainly to display 3D stereograms through the display of a computer, tablet or mobile phone, and support to rotate, zoom, move, change color, close and display certain properties with mouse, keyboard and touch screen and so on.
  • the user can only view the three-dimensional crystal structure in space through a plane such as a display.
  • the atoms and molecular bonds in the front will block the atoms and molecular bonds in the back.
  • the user can only rotate the viewing angle with the mouse. Atoms go to the front to view. In this way, users need to have better spatial imagination ability to understand the microstructure characteristics of the structure.
  • a handheld crystal interactive device that can improve interactivity.
  • a crystal interaction system that can improve interactivity is provided.
  • a crystal interaction method that can improve the interaction is provided.
  • a VR helmet comprising: a helmet body, a controller arranged in the helmet body, a position sensor arranged on the helmet body and connected in communication with the controller and controlled to detect displacement or direction or rotation angle,
  • a window arranged on the helmet body and connected in communication with the controller and controlled to display the window includes: a left-eye window that is controlled to simulate a left-eye scene and a right-eye window that is controlled to simulate a right-eye scene
  • the controller includes: a main control unit, a memory connected to the main control unit, a power supply module that provides power supply, and a communication module that is connected to the main control unit and is controlled to communicate with the outside world,
  • the main control unit includes: a front view display module: receiving the crystal display instruction, controlling the display of the crystal structure in the front view and controlling the display of the interactive front sight in the field of view; the field of view changing module: if the displacement sensor detects displacement or rotation, according to Displacement or rotation control changes the direction and position of the field of view; side field of view display module: if it is detected to rotate to the side, change the field of view according to the rotation control to display the side field of view and display the operation buttons, control the interactive front sight display, detect the displacement or rotate the adjustment, according to the displacement Or turn the control to adjust the relative positions of different operation buttons and the interactive crosshair to select different operation buttons for operation.
  • a front view display module receiving the crystal display instruction, controlling the display of the crystal structure in the front view and controlling the display of the interactive front sight in the field of view
  • the field of view changing module if the displacement sensor detects displacement or rotation, according to Displacement or rotation control changes the direction and position of the field of view
  • side field of view display module if
  • the operation buttons include: a selection button, a crystal adjustment button, an information display/close button, a hydrogen bond display/close button, and a save button; the main control unit further includes: a selection module: according to the displacement sensor
  • the detected displacement or rotation adjusts the relative position of the selection button and the interactive front sight. If it is adjusted to the corresponding position set, if a switch command is received, the control selection button is activated, and the helmet body is detected according to the displacement or direction or rotation of the displacement sensor.
  • the relative position of the movement or rotation is controlled by the relative displacement or rotation of the helmet body to move or rotate the crystal to the corresponding position and display it.
  • the cell vertex is in the selected state.
  • the lock command is received, the selected element is controlled to be mapped and locked. If the selected element is mapped and locked, if the interactive crosshair is detected to move to the corresponding position of the selection button again, and the switch command is received, the selected element is controlled to be selected.
  • the button is inactive;
  • Crystal adjustment module Adjust the relative position of the crystal adjustment button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If the adjustment is to the corresponding position, the crystal adjustment button will be activated after receiving the switch command. If rotation or zooming is detected Or the move command controls the rotation or scaling or movement of the crystal structure, and if the hold command is detected, the crystal is controlled to be mapped and locked;
  • Information display/close module adjust the relative position of the information display/close button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If adjusted to the corresponding position, the switch command is received. If the information display/close button is displayed Then control to display one or more kinds of information in atomic name, number and element symbol at the corresponding position of the atom in the crystal, if the information display/close button is in the off state, the control display information disappears;
  • Hydrogen bond display/close module adjust the relative position of the hydrogen bond display/close button and the interactive front sight according to the displacement or rotation detected by the displacement sensor, if adjusted to the corresponding position, if the switch command is received, if the hydrogen bond display/close
  • the button When the button is in the display state, it controls the connection display between two atoms that can form hydrogen bonds in the crystal. If the hydrogen bond display/close button is in the off state, the control display information disappears;
  • Save module According to the displacement or rotation detected by the displacement sensor, adjust the relative position of the save button and the interactive front sight. If it is adjusted to the corresponding position, if the switch command is received, the control will save the current crystal structure.
  • the operation buttons include: a crystal density button, a crystal energy button, a crystal abnormality button, a crystal pressure button, and a crystal perturbation button;
  • the main control unit also includes: a crystal density module: adjust the relative displacement of the crystal density button and the interactive front sight according to the displacement or rotation detected by the displacement sensor, if adjusted to the corresponding position set, if the switch command is received, the crystal density button is controlled. Switch between the display state and the off state. If it is detected that the crystal density button is in the display state, the control will display the density of the current crystal structure calculated. If the current crystal structure is detected, the control will recalculate the density of the current crystal. update display;
  • Crystal energy module Adjust the relative position of the crystal energy button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if the switch command is received, the crystal energy button will be controlled between the display state and the off state. Switch, if the crystal energy button is in the display state, the control will display the calculated energy of the current crystal structure, if the current crystal structure is detected, the control will update the display of the recalculated current crystal energy;
  • Crystal abnormality module Adjust the relative position of the crystal energy button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if a switch command is received, the crystal abnormality button will be controlled between the display state and the off state. Switch, if the crystal abnormality button is in the display state, it will be controlled to display or mark the crystal abnormality judgment result;
  • Crystal pressure module Adjust the relative position of the crystal pressure button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if the switch command is received, the crystal pressure button will be controlled in the pressure mode and Switch between normal modes, if the crystal press button is in press mode, if receiving an adjustment command, the crystal will be pressure adjusted according to the adjustment command, if the crystal pressure changes, the crystal structure under the calculated current pressure will be controlled. update display;
  • Crystal perturbation module adjust the relative position of the crystal perturbation button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if a switch command is received, the crystal perturbation button will be controlled. The crystal perturbation mode and Switch between normal modes. If the crystal perturbation button is in the crystal perturbation mode, the control will display the change result of the variable degree of freedom of the crystal that randomly changes within the set range. If the pause random perturbation command is received, it will be displayed. crystal structure at this time.
  • a crystal interaction system comprising: a crystal model building module: reading crystal parameters, obtaining the position and space group information of atomic coordinates in each molecule in the crystal, and constructing a virtual crystal 3D model; interactive module: controlling the window display of a VR helmet The field of view of the current facing direction, according to the direction change data detected by the displacement sensor of the VR helmet, control the rendering of the current field of view in real time, and control the 3D space structure that displays the front field of view as a crystal under the initial conditions, according to the position of the VR helmet rotation or movement , control to change the direction of the VR helmet's field of view and the location of the immersive space, control the side view display operation button, and control the display of the interactive front sight in the VR helmet's field of view; system selection module: adjust according to the displacement or rotation detected by the displacement sensor of the VR helmet The relative position of the selection button and the interactive front sight, if adjusted to the corresponding position set, if the switch command of the interactive ball is received, the selection button to control the side view of the VR helmet is
  • the corresponding atom or unit cell vertex position of the crystal displayed in the field of view of the VR headset is controlled, the corresponding atom or unit cell vertex is in the selected state.
  • the selection button in the side view of the VR helmet is controlled to be in an inactive state.
  • a system crystal adjustment module adjust the relative position of the crystal adjustment button and the interactive front sight according to the displacement or rotation detected by the displacement sensor on the VR helmet, if adjusted to the set corresponding position, receive the interaction
  • the switch command of the ball the crystal adjustment button displayed in the side view of the VR helmet is activated, if the rotation, zoom or movement command of the interactive ball is detected, the crystal displayed in the field of view of the VR helmet is controlled to rotate, zoom or move.
  • the hold command to the interactive ball will control the crystal displayed in the field of view of the VR headset and the interactive ball to be mapped and locked;
  • System information display/close module According to the displacement or rotation control detected by the displacement sensor on the VR helmet, adjust the relative position of the information display/close button and the interactive front sight in the side view of the VR helmet. After receiving the switch command of the interactive ball, if the information display/close button in the side view of the VR helmet is in the display state, it will control the corresponding position of the atom in the crystal to display one or more of the atomic name, number and element symbol. If the information display/close button is turned off, the control display information disappears;
  • System hydrogen bond display/close module According to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative position of the hydrogen bond display/close button in the side view of the VR helmet and the interactive front sight. If the switch command of the interactive ball is received, if the hydrogen bond display/close button is in the display state, it will control the connection display between two atoms that can form hydrogen bonds in the crystal. If the hydrogen bond display/close button is in the off state, control the Display information disappears;
  • System save module According to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative position of the save button and the interactive front sight in the side view of the VR helmet. If it is adjusted to the corresponding position, if the switch command of the interactive ball is received , the control saves the current crystal structure.
  • the holding instruction of the interactive ball is detected, and if the relative position of the first interactive ball and the second interactive ball is detected to change, the crystal in the display field of view of the VR helmet is controlled to zoom in and out , if it is detected that the distance between the first interactive ball and the second interactive ball becomes larger, the crystal in the display field of view of the VR helmet is controlled to be enlarged in equal proportion; if the distance between the first interactive ball and the second interactive ball is detected If it becomes smaller, the crystals in the display field of view of the VR helmet are controlled to be proportionally reduced; if the rotation or movement of the interactive ball is detected, it is controlled to rotate or move according to the rotation or movement of the interactive ball. Attitude and position.
  • a system crystal density module according to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative displacement of the crystal density button displayed in the side view of the VR helmet and the interactive front sight. , receive the switch command of the interactive ball, control the crystal density button to switch between the display state and the off state, if it is detected that the crystal density button is in the display state, it will control the calculation of the current crystal density and display the calculated density , if the change of the current crystal structure is detected, the control will be recalculated and the calculated density will be updated and displayed;
  • System crystal energy module Adjust the relative position of the crystal energy button in the side view of the VR helmet and the interactive front sight according to the displacement or rotation detected by the displacement sensor of the VR helmet. If it is adjusted to the corresponding position set, if the switch of the interactive ball is received Command, control the crystal energy button to switch between the display state and the off state. If the crystal energy button is in the display state, it will control the calculation of the current crystal energy and control the calculated energy display of the current crystal structure in the field of view of the VR helmet. If the current crystal structure is detected to be changed, the control will recalculate the current crystal energy to update and display in the VR headset field of view.
  • a system crystal abnormality module adjust the relative position of the crystal energy button displayed in the field of view of the VR helmet and the interactive front sight according to the displacement or rotation detected by the displacement sensor of the VR helmet. At the corresponding position, if the switch command of the interactive ball is received, the crystal abnormality button is controlled to switch between the display state and the off state. If the crystal abnormality button is in the display state, it controls the crystal abnormality judgment result to be displayed or marked in the VR helmet field of view. ;
  • System crystal pressure module According to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal pressure button displayed in the field of view of the VR helmet and the interactive front sight. If it is adjusted to the corresponding set position, if the interactive ball is received If the crystal pressure button is in the pressure mode, if the adjustment instruction is received, the pressure of the crystal will be adjusted according to the adjustment instruction. If the crystal pressure Change, control and calculate the crystal structure under the current pressure and update and display the calculated crystal structure under the current pressure in the VR headset field of view;
  • System crystal perturbation module According to the displacement or rotation detected by the VR helmet displacement sensor, adjust the relative position of the crystal perturbation button displayed in the field of view of the VR helmet and the interactive front sight.
  • the switch command controls the crystal perturbation button to switch between the crystal perturbation mode and the normal mode. If the crystal perturbation button is in the crystal perturbation mode, it controls the variable degree of freedom parameter of the crystal to randomly change within the set range and controls the The result of the change is updated and displayed in the field of view of the VR headset.
  • the crystal anomaly module further includes: according to whether it complies with chemical rules, whether the abnormality is judged within the range of the set density range, if the density of the crystal structure exceeds the set range, the entire crystal structure will be highlighted or displayed in the In the field of view of the VR headset, a prompt description is given. If the distance or angle between atoms in the crystal does not conform to the chemical rules, the bonds between the corresponding atoms will be highlighted or one of the prompt descriptions will be given in the field of view of the VR headset. variety;
  • the system crystal pressurization module further includes: when entering the pressurization mode, the pressure adjustment is performed on the crystal according to the detected distance between the first interactive ball and the second interactive ball, and the detected first interactive ball and the second interactive ball When the distance between them increases, the pressure on the crystal decreases linearly; when it is detected that the distance between the first interactive sphere and the second interactive sphere decreases, the pressure on the crystal increases linearly; the control calculates the crystal under the current pressure structure, and control the VR headset to update the crystal structure for display;
  • the system crystal perturbation module further includes: when entering the crystal perturbation mode, the control displays the change result in the visual field; when the visual field moves to the crystal structure direction, the control displays the changing crystal structure; when the first interaction is received The pause command of the ball and the second interactive ball shows the crystal structure at this time.
  • a crystal interaction method comprising: constructing a crystal model: reading crystal parameters, obtaining the position and space group information of atomic coordinates in each molecule in the crystal, and constructing a virtual crystal 3D model; interaction: controlling the window of a VR helmet to display the current surface For the field of view in the direction, control the rendering of the current field of view in real time according to the direction change data detected by the displacement sensor of the VR helmet, and control the 3D space structure that displays the front field of view as a crystal under the initial conditions.
  • Unit cell vertex position control the corresponding atom or unit cell vertex of the crystal displayed in the field of view of the VR headset is in the selected state, if the lock command of the interactive ball is received, the selected element is controlled to be mapped and locked with the interactive ball, and the selected element After mapping and locking with the interactive ball, if it is detected that the interactive front sight moves to the corresponding position of the selection button again, and the switch command of the interactive ball is received, the selection button in the side view of the control VR helmet is in an inactive state; system crystal adjustment : Adjust the relative position of the crystal adjustment button and the interactive front sight according to the displacement or rotation detected by the displacement sensor on the VR helmet.
  • the crystal displayed in the side view of the VR helmet will be displayed.
  • the adjustment button is activated. If the rotation, zoom or movement command of the interactive ball is detected, it will control the rotation, zoom or movement of the crystal displayed in the field of view of the VR helmet. The displayed crystal is mapped locked with the interactive ball.
  • the above VR helmet, crystal interaction system and method combine hand-held interactive equipment and virtual reality technology to upgrade the traditional way of interacting with microscopic 3D crystal structures through a mouse and a computer screen to an immersive, reality-mapped, WYSIWYSI the resulting interaction.
  • WYSIWYSI immersive, reality-mapped, WYSIWYSI the resulting interaction.
  • users can perceive the changes of crystal structure very intuitively, and optimize the crystal structure like building blocks, which greatly improves the interactive experience and R&D efficiency of crystal research.
  • the interactive ball position of the handheld crystal interactive device and the virtual crystal in the VR headset's field of view map to the corresponding position of the virtual crystal, such as the corresponding atomic position or the vertex position of the unit cell, so as to perform the corresponding position operation; through the VR helmet Display the operation buttons in the field of view to perform selection operations to achieve different functional operations.
  • FIG. 1 is a partial structural schematic diagram of a VR helmet worn on the head according to an embodiment of the present invention
  • Figure 2 is a schematic diagram showing the front left field of view, front field of view, and front right field of view of the VR helmet;
  • FIG. 3 is a partial structural schematic diagram of a handheld crystal interaction device fixed in a hand for operation according to an embodiment of the present invention
  • FIG. 4 is a partial structural schematic diagram of another view from which the handheld crystal interaction device is fixed in the hand according to an embodiment of the invention
  • FIG. 5 is a schematic diagram of a partial structure of an interactive ball according to a preferred embodiment of the present invention.
  • a VR helmet 100 includes: a helmet body 30 , a controller 50 arranged in the helmet body 30 , a controller 50 arranged on the helmet body 30 and communicatively connected with the controller 50 and controlled to detect A position sensor 70 for displacement or direction or rotation angle, a window 90 which is provided on the helmet body 30 and communicated with the controller 50 and controlled to display.
  • the window 90 includes: a left-eye window 92 controlled to simulate a left-eye scene, and a right-eye window 94 controlled to simulate a right-eye scene.
  • the controller 50 includes a main control unit, a memory connected to the main control unit, a power supply module that provides power, and a communication module that is connected to the main control unit and is controlled to communicate with the outside world.
  • the communication module is a Bluetooth module.
  • the controller 50 communicates with the interactive software system through the Bluetooth module, and the interactive software system will send the crystal structure scene to be displayed by the left eye and the right eye to the controller in real time, and the controller controls the left and right eye windows to display the corresponding scene in real time.
  • the position sensor will send the displacement, direction, and rotation angle of the changed position to the controller in real time through the USB protocol.
  • the controller will calculate the displacement, direction and rotation angle of its center of mass according to the position of the three position sensors, and send it to the interactive software system through Bluetooth.
  • the position sensor has a built-in six-axis inertial sensor of a micro-electromechanical system (MEMS).
  • MEMS micro-electromechanical system
  • the position sensor is mainly composed of three-axis acceleration sensors and three-axis gyroscopes.
  • MEMS inertial sensors can precisely respond to physical movements, including linear displacement and angular rotation, and convert this response into electrical signals that are amplified and processed by electronic circuits. When the user moves the head, the sensor will feedback the direction, displacement and rotation angle of the movement to the controller in real time.
  • Three position sensors are provided in the present invention, and the posture of the spatial position is calibrated by the three position sensors.
  • the left and right eye windows are respectively composed of an inward-facing display screen. The middle of the windows is separated by the helmet to ensure that each eye can only see the content displayed in the corresponding window.
  • VR Virtual Reality
  • the principle of VR (Virtual Reality) technology is simply to let the left eye and the right eye display the field of view from their respective positions, simulating the situation of real people looking at the world, and deceiving the brain to create a sense of immersion.
  • the entire scene can be imagined as a virtual three-dimensional space (such as a house), and the direction the user initially faces in the space is the front (such as the front of a door).
  • a three-dimensional crystal structure is suspended in the center of the space.
  • Interactive operation buttons 99 are suspended in the left-hand and right-hand directions of the space.
  • Display principle of VR technology When people look at the world around them, the images obtained are slightly different due to the different positions of the two eyes. These images are merged in the brain to form an overall scene about the surrounding world. This scene includes distance information. Of course, the distance information can also be obtained by other methods, such as the distance of the focal length of the eyes, the comparison of the size of the object, and so on. In the VR system, binocular stereo vision plays a great role. Different images seen by the user's two eyes are generated separately and displayed on different displays. Some systems use a single display, but after the user wears special glasses, one eye can only see odd-numbered frames, and the other eye can only see even-numbered frames. The difference between odd and even frames is parallax. A three-dimensional feeling is created.
  • Tracking of users In man-made environments, each object has a position and pose relative to the system's coordinate system, and so does the user. What the user sees is determined by the user's position and the direction of the head (eye).
  • Virtual reality headsets that track head movement: In traditional computer graphics, the field of view is changed with a mouse or keyboard, the user's visual system and motion perception system are separated, and head tracking is used to change the image From the viewing angle, the user's visual system and motion perception system can be linked, and the feeling is more realistic. Another advantage is that users can not only recognize the environment through binocular stereo vision, but also observe the environment through head movements.
  • the main control unit of this embodiment includes: a front view display module, a view change module, and a side view display module.
  • Front view display module After receiving the crystal display command, it controls the display of the crystal structure 97 in the front view and controls the display of the interactive front sight 95 in the field of view; view change module: If the displacement sensor detects displacement or rotation, the control changes according to the displacement or rotation The direction and position of the field of view; side field of view display module: if it is detected to rotate to the side, change the field of view according to the rotation control to display the side field of view and display the operation buttons, control the interactive front sight display, detect displacement or rotation adjustment, and adjust according to the displacement or rotation control.
  • the relative positions of the operation button 99 and the interactive crosshair 95 are used to select different operation buttons 99 for operation.
  • the side visual field in this embodiment includes: a left visual field and a right visual field.
  • a left visual field and a right visual field Using the VR helmet of this embodiment, what the user actually sees is a continuous virtual space. It can be understood that the user has entered a room. When he turns his head and moves back and forth, he can see continuous content, but he can only see the content in the field of view (the field of view of the human eye should be about 105 degrees, and it is easy to face in one direction. can't see what's behind it).
  • the positive left field of view, the front front field of view, and the front right field of view are schematic diagrams of the user's field of view facing left, front, and right, respectively.
  • each visual field in the left and right windows respectively simulates the visual field difference caused by the position difference of the left and right eyes of a human. Due to the visual characteristics of the human eye, such a display will give users an immersive experience, feeling that they are in a three-dimensional space.
  • the interactive front sight in this embodiment is always kept in the center of the field of view, and no matter where the head is facing or wherever you go, you can see the front center of the interactive front sight.
  • the main control of the system is in the interactive software, which can be installed on a computer or mobile phone.
  • the interactive software judges the current user's orientation through the position and attitude information transmitted by the helmet, and then calculates the image content in the left eye and right eye field of view according to the principle of VR. Then they are displayed on the monitors of the left and right windows respectively.
  • the left front view which is a part of the crystal structure at the right end of the field of view (previously the front view), and the left end of the field of view. button. If the user continues to turn left, he will see the button continue to move towards the middle of the field of view until he turns fully to the left (90 degrees) and will see the button in the middle of the field of view.
  • VR helmet There are three position sensors on the VR helmet of this embodiment. These three position sensors form a triangle in space. The system calculates the displacement of the center of mass of the triangle, as well as the direction and rotation angle of the axis passing through the center of mass of the triangle and perpendicular to the plane where the triangle is located.
  • VR technology displays a virtual 3D space, and the left and right eye windows simulate the contents of the field of view seen from the left and right eyes of a real person. The two contents will have some differences due to the distance between the human eyes.
  • the system will construct a scene in a virtual stereoscopic 3D space according to the three-dimensional structure of the crystal, and then determine the viewing angle and field of view of the scene according to the positions of the left and right eyes, complete the display image rendering, and display it on the left and right eye windows .
  • buttons in the left and right fields of the VR immersive full space There are operation buttons in the left and right fields of the VR immersive full space, and the front field of view is the 3D space structure of the crystal in the initial condition.
  • the user changes the direction of the field of vision and the position of himself in the immersive space by turning the head and moving the position of the head.
  • the crosshair In the center of the field of view.
  • the crosshair always remains in the center of the field of view.
  • an operable element including operation buttons, atoms in the crystal, and the vertex of the unit cell
  • the corresponding element will be highlighted.
  • the user can operate the element by clicking the button on the interactive ball.
  • the operation buttons 99 in this embodiment include: a selection button, a crystal adjustment button, an information display/close button, a hydrogen bond display/close button, and a save button.
  • the selection button, crystal adjustment button, information display/close button, hydrogen bond display/close button, and save button in this embodiment are arranged in the left visual field.
  • the main control unit of this embodiment further includes: a selection module, a crystal adjustment module, an information display/closing module, a hydrogen bond display/closing module, and a saving module.
  • Selection module Adjust the relative position of the selection button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if the switch command is received, the control selection button will be activated, and the position of the selection button will be activated according to the displacement or direction of the displacement sensor. Or rotate to detect the relative position of the movement or rotation of the helmet body, and control the movement or rotation of the crystal to the corresponding position through the relative displacement or rotation of the helmet body and display it. Control the corresponding atom or unit cell vertex to be in the selected state. If the lock command is received, the selected element is controlled to be mapped and locked. If the selected element is mapped and locked, if it is detected that the interactive front sight moves to the corresponding position of the selection button again, received switch command, the control selection button is in an inactive state.
  • the user moves the interactive crosshair to the selection button, clicks the switch on the interactive ball, the selection button will be in an active state, and at this time, the atoms in the crystal or the vertex of the unit cell can be selected.
  • the user can align the interactive crosshair with the vertex of the atom or unit cell to be selected. If the element to be selected is blocked, the block can be removed by moving the position of the head or rotating the crystal structure. After aligning the element, lock the interactive ball switch to complete the mapping lock between the selected element and the interactive ball.
  • Crystal adjustment module Adjust the relative position of the crystal adjustment button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If the adjustment is to the corresponding position, the crystal adjustment button will be activated after receiving the switch command. If rotation or zooming is detected Or the move command controls the rotation or scaling or movement of the crystal structure, and if the hold command is detected, the crystal is controlled to be mapped and locked.
  • the user moves the interactive crosshair to the crystal adjustment button, clicks the switch on the interactive ball, the crystal adjustment button will be in an active state, and the crystal structure can be rotated, zoomed and moved. At this time, adjusting the crystal structure will not change the relative positions of molecules within the crystal, between molecules, and between molecules and the unit cell.
  • the user can map and lock the entire crystal structure with the interactive ball by setting the switch of any interactive ball to the hold state. At this time, the crystal structure can be rotated and moved by rotating or moving the interactive ball. Attitude and position in space.
  • the user can scale the crystal structure by setting the switch of the two interactive balls to the hold state, and then by changing the relative position between the two interactive balls. When the distance between the two interactive spheres increases, the crystal structure will be proportionally enlarged, and when the distance between the two interactive spheres becomes smaller, the crystal structure will be proportionally reduced.
  • Information display/close module adjust the relative position of the information display/close button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If adjusted to the corresponding position, the switch command is received. If the information display/close button is displayed Then the control displays one or more kinds of information among atomic name, number and element symbol at the corresponding position of the atom in the crystal. If the information display/close button is in the off state, the control display information disappears.
  • the user moves the interactive crosshair to the information display/close button, clicks the switch on the interactive ball, the information display/close button will switch between the display and the closed state, and the information is closed in the initial state.
  • the button state is the information display state, the name, number and element symbol of the atom will appear on each atom in the crystal. These messages disappear when the status is off.
  • Hydrogen bond display/close module adjust the relative position of the hydrogen bond display/close button and the interactive front sight according to the displacement or rotation detected by the displacement sensor, if adjusted to the corresponding position, if the switch command is received, if the hydrogen bond display/close
  • the button When the button is in the display state, it controls the connection display between two atoms in the crystal that can form hydrogen bonds. If the hydrogen bond display/close button is in the off state, the control display information disappears.
  • the user moves the interactive crosshair to the hydrogen bond display/close button, clicks the switch on the interactive ball, the hydrogen bond display/close button will switch between the display and the closed state, and the hydrogen bond is in the closed state in the initial state.
  • the button state is the hydrogen bond display state, a dashed connection is displayed between two atoms in the crystal that can form hydrogen bonds. These messages disappear when the status is off.
  • Save module According to the displacement or rotation detected by the displacement sensor, adjust the relative position of the save button and the interactive front sight. If it is adjusted to the corresponding position, if the switch command is received, the control will save the current crystal structure.
  • the operation buttons also include: crystal density button, crystal energy button, crystal abnormal button, crystal pressure button, crystal perturbation button.
  • the main control unit of this embodiment further includes: a crystal density module.
  • Crystal density module Adjust the relative displacement of the crystal density button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If adjusted to the corresponding position set, if the switch command is received, the crystal density button will be controlled between the display state and the off state. Switch, if it is detected that the crystal density button is in the display state, the control will display the density of the current crystal structure calculated, if the current crystal structure is detected, the control will recalculate the density of the current crystal to update the display.
  • the user moves the interactive crosshair to the crystal density button, clicks the switch on the interactive ball, the button will switch between the real-time density calculation and display state and the off state, and the initial state is the off state.
  • the button status is real-time calculation of density and display
  • the system will calculate the density of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the user changes the crystal structure (including adjusting the size of the unit cell, changing the distance, orientation, and bond angle within or between molecules in the crystal), the system will recalculate the density of the crystal structure and update the display.
  • the main control unit of this embodiment further includes: a crystal energy module.
  • Crystal energy module Adjust the relative position of the crystal energy button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if the switch command is received, the crystal energy button will be controlled between the display state and the off state. Switch, if the crystal energy button is in the display state, the controller will display the energy of the current crystal structure calculated by the controller. If the current crystal structure is detected, the controller will update the display of the recalculated energy of the current crystal.
  • the user moves the interactive crosshair to the crystal energy button, clicks the switch on the interactive ball, and the crystal energy button will switch between the real-time energy calculation and display state and the off state, and the initial state is the off state.
  • the button state is Real-time calculation of energy and display
  • the system will calculate the energy of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the user changes the crystal structure (including adjusting the size of the unit cell, changing the distance, orientation, and bond angle within or between molecules in the crystal), the system will recalculate the energy of the crystal structure and update the display.
  • the system supports the calculation of crystal energy by force field method, semi-empirical method and high-precision quantitative method. Commonly used force field calculation tools include Amber, charmm, etc., semi-empirical calculation tools such as DFTB, Dmacrys, and calculation tools for high-precision quantization methods include VASP, Crystal09, etc.
  • the main control unit of this embodiment further includes: a crystal abnormality module.
  • Crystal abnormality module Adjust the relative position of the crystal energy button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if a switch command is received, the crystal abnormality button will be controlled between the display state and the off state. Switch, if the crystal abnormality button is in the display state, it will be controlled to display or mark the crystal abnormality judgment result. Specifically, the user moves the interactive front sight to the crystal abnormality button, clicks the switch on the interactive ball, the button will switch between the real-time judgment of the crystal structure abnormality and the display state and the off state, and the initial state is the off state.
  • the specific rules are as follows: The chemical rules for reasonable judgment are 1. The distance between two atoms in the same molecule and The bond angle is equal to the initial input distance and bond angle for this molecule. 2. The distance between two atoms of different molecules is not less than the van der Waals radius.
  • the density interval setting method of the crystal is as follows: 1. For each molecule of asymmetric unit, randomly select an atom as the origin, and calculate the coordinates of each atom relative to the origin according to the bond length and bond angle between the atoms in the molecule. The rotatable flexible angle is determined according to the value in the input parameter. 2.
  • the principle and principle of the setting is that the distance and density between atoms conform to such a law in chemistry.
  • the process of judging the rationality is as follows: 1. First, calculate the distance between atoms in the same molecule, the standard value of bond angle, the minimum value between two atoms in the molecule, and the density interval. 2. For each generated virtual crystal structure, calculate the distance and bond angle between atoms in the same molecule, and the distance and density between two atoms in the molecule. 3. Compare with the values in step 1 one by one. If they match, the crystal is judged to be reasonable. If one piece of data does not match, the crystal is judged to be unreasonable.
  • the entire crystal structure display will highlight and turn red, and there will be text in the field of vision to prompt the user that the crystal density exceeds the range. If the distance or angle between atoms in the crystal structure does not conform to the rules, the bonds between the corresponding atoms and atoms will be highlighted and turned red, and there will be text in the field of vision to prompt the user that the structure is abnormal.
  • the main control unit of this embodiment further includes: a crystal pressure module.
  • Crystal pressure module Adjust the relative position of the crystal pressure button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if the switch command is received, the crystal pressure button will be controlled in the pressure mode and Switch between normal modes, if the crystal press button is in press mode, if receiving an adjustment command, the crystal will be pressure adjusted according to the adjustment command, if the crystal pressure changes, the crystal structure under the calculated current pressure will be controlled.
  • Update display Specifically, the user moves the interactive front sight to the crystal pressing button, clicks the switch on the interactive ball, and the crystal pressing button will switch between the crystal pressing mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal pressure mode, the user can directly adjust the pressure of the crystal by changing the distance between the interactive balls.
  • the pressure on the crystal decreases linearly, and when the distance between the interactive spheres decreases, the pressure on the crystal increases linearly.
  • the system uses the force field to calculate the crystal structure under the current pressure according to standard computational chemistry methods, and updates the display of the crystal structure in real time.
  • the main control unit of this embodiment further includes: a crystal perturbation module.
  • Crystal perturbation module adjust the relative position of the crystal perturbation button and the interactive front sight according to the displacement or rotation detected by the displacement sensor. If it is adjusted to the corresponding position set, if a switch command is received, the crystal perturbation button will be controlled. The crystal perturbation mode and Switch between normal modes. If the crystal perturbation button is in the crystal perturbation mode, the control will display the change result of the variable degree of freedom of the crystal that randomly changes within the set range. If the pause random perturbation command is received, it will be displayed. crystal structure at this time.
  • the user moves the interactive front sight to the crystal perturbation button, clicks the switch on the interactive ball, the button will switch between the crystal perturbation mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal perturbation mode, the variable degrees of freedom of the crystal (side length, angle of the unit cell, position of the center of mass of each molecule in the crystal, molecular orientation, and flexible angle within the molecule) will be within a certain range of the current value Random changes, the default range set by the system is plus or minus 3% of the current value, and the user can set this range as needed.
  • the system will display the result of the change in the field of view in real time.
  • a handheld crystal interactive device includes a controller 20 and an interactive ball 40 connected to the controller 20 .
  • the interactive ball 40 of this embodiment includes: an air pressure cavity 42 and a placement cavity 44 which are arranged separately.
  • the air pressure cavity 42 in this embodiment is an elastic cavity that is deformed by force to change the pressure in the cavity.
  • the air pressure chamber in this embodiment is made of elastic rubber material.
  • the air pressure chamber 42 is provided with an air pressure sensor 46 which detects the air pressure change of the air pressure chamber 42 to identify whether to hold the interactive ball or the strength of the ball, and is connected in communication with the data processing unit.
  • the placement cavity 44 is a rigid cavity.
  • the placement cavity 44 is provided with a microelectromechanical system and a data processing unit that communicates with the microelectromechanical system and transmits the received and processed data to the controller.
  • the spherical body of the interactive ball 40 in this embodiment is further provided with a locking control switch 48 that is connected in communication with the controller 20 and locked by mapping to lock the position in the virtual crystal.
  • the lock control switch 48 is in the long-closed state by default, and is in the long-open state after receiving the press for more than the set time to control the position in the crystal to be locked. If it is pressed again for more than the set time, it returns to the long-close state. If the set lock time is not reached, the control will perform a quick click command operation.
  • the microelectromechanical system includes: a six-axis inertial sensor that detects the linear displacement and rotation angle of the interacting ball.
  • the six-axis inertial sensor of the micro-electromechanical system is mainly composed of three-axis acceleration sensors and three-axis gyroscopes. It can precisely respond to physical movements including linear displacement and angular rotation, and convert this response into electrical signals, which are amplified and processed by electronic circuits. When the user moves the interactive ball, the sensor will feedback the movement direction, displacement and rotation angle to the controller in real time.
  • the interactive ball 40 of this embodiment is connected with the controller 20 through the fixing belt 60 and the communication wire is built in the fixing belt for communication.
  • the controller 20 in this embodiment is provided with a first communication module that is communicatively connected to the interactive ball 40 .
  • the first communication module in this embodiment adopts a USB module.
  • the controller 20 of this embodiment further includes: a main control unit, a memory connected to the main control unit, a power supply module for supplying power, and a main control unit connected and controlled to communicate with an external device to upload data the second communication module.
  • the second communication module adopts a Bluetooth module to wirelessly communicate with the outside world or external devices.
  • the power module can be implemented with batteries.
  • the controller 20 transmits the data signal of the interactive ball 40 to the interactive software system through the Bluetooth module in real time. At the same time, the memory will store the data of the interactive ball 40 for R&D and debugging.
  • the handheld crystal interaction device 100 includes: a first crystal interaction device and a second interaction device. It can be controlled by left and right hands respectively.
  • Each hand-held crystal interactive device consists of a controller 20 and an interactive ball 40, respectively.
  • the controller 20 and the interactive ball 40 are connected by a fixed belt 60 .
  • In the fixing belt 60 there is a system of connecting the interactive ball 40 and the controller 20 with a communication line based on the USB protocol.
  • Right-handed devices are identical in appearance to left-handed devices.
  • the first crystal interaction device and the second interaction device are only for the purpose of distinguishing and not limiting.
  • the first crystal interaction device can be operated by either the left hand or the right hand.
  • the second crystal interaction device can be operated by either the left hand or the right hand.
  • the interactive ball 40 in this embodiment is made of elastic rubber material, and the inner cavity of the ball is divided into two parts, one is the air pressure cavity 42 and the other is the placement cavity 44 .
  • the air pressure cavity 42 is a cavity filled with air. When the user holds the interactive ball with different strengths, the pressure in the air pressure cavity 42 will be changed.
  • the placement cavity 44 is a rigid cavity that does not deform when the user grips the ball.
  • the placement cavity 44 houses a microelectromechanical system and a data processing unit such as a data processing chip.
  • the air pressure sensor 46 is also wired to the data processing unit. The data processing unit sends the data of each sensor to the controller 20 through the USB protocol.
  • the interactive ball 40 has a built-in six-axis inertial sensor of a micro-electromechanical system (MEMS).
  • MEMS micro-electromechanical system
  • the six-axis inertial sensor is mainly composed of three-axis acceleration sensors and three-axis gyroscopes. MEMS inertial sensors can precisely respond to physical movements, including linear displacement and angular rotation, and convert this response into electrical signals that are amplified and processed by electronic circuits.
  • the six-axis inertial sensor will feedback the moving direction, displacement and rotation angle to the controller 20 in real time.
  • the lock control switch 48 on the interactive ball 40 supports three states: long-close, long-open, and hold.
  • the lock control switch 48 is in the long-off state by default.
  • the user presses the lock control switch 48 for more than a set time, such as more than 0.7 seconds, and releases it, so that the lock control switch 48 is in a long-open state. If it is pressed again for more than the set time, such as After 0.7 seconds and release, the lock control switch 48 returns to the long-off state. In any state, the user can keep the lock control switch 48 in the hold state by continuously pressing and holding it. If the lock control switch 48 is released at this time, the lock control switch 48 will return to the previous state.
  • the lock control switch 48 also supports a quick click operation. Press the lock control switch 48 quickly and release it.
  • the duration of pressing the lock control switch 48 does not reach the set time, if the duration is less than 0.7 seconds, the state of the lock control switch 48 will not change. At the same time, a fast click operation signal such as a switch signal will be sent to the controller 20 .
  • Each interaction sphere 40 can be mapped to every atom in the crystal (only one of them can be mapped to lock at a time). It is also possible to map locked to the vertices of the unit cell.
  • the user wears the interactive ball with both hands, he can lock to two atoms or vertices by mapping, and then interact with the virtual crystal in real time by rotating and changing the position of the interactive ball.
  • the air pressure in the ball will change, and the harder the ball is, the greater the air pressure in the ball.
  • the interactive ball 40 relies on an internal air pressure sensor 46 to sense the degree of air pressure change.
  • the air pressure sensor 46 uses MEMS technology to process a vacuum chamber and a Wheatstone bridge on a single crystal silicon wafer. The output voltage across the arms of the Wheatstone bridge is proportional to the applied pressure, and has a volume after temperature compensation and calibration. Small, high precision, fast response, not affected by temperature changes.
  • the output mode can be analog voltage output and digital signal output.
  • the air pressure sensor 46 converts the real-time air pressure into an electrical signal, and the system obtains the relative strength change of the ball by judging the change between the current air pressure and the standard air pressure. Detecting whether the interactive ball 40 is held and the strength of holding the ball is to prevent misoperations when not in use. For example, when the interactive ball 40 is turned on and placed on the table, the rolling of the ball may cause a malfunction. After adding the ball grip and ball grip strength detection, a strength threshold value can be set. When the detected strength (air pressure) is lower than the threshold value, the movement or rotation of the interactive ball 40 will not work. This avoids the problem of misoperation. Because different users have different grip strengths, users can adjust this threshold in the system to suit different usage situations.
  • a crystal interaction system includes: a crystal model building module, an interaction module, and a system selection module.
  • the crystal model building module of this embodiment reads crystal parameters, obtains the position and space group information of atomic coordinates in each molecule in the crystal, and builds a virtual crystal 3D model. Specifically, the crystal data is read from the CIF file, and the crystal structure is constructed.
  • the interactive software system supports the input of crystal files in CIF format. The system constructs a virtual crystal 3D model by reading the unit cell parameters in the CIF format, the position and space group information of the atomic coordinates in each molecule in the crystal.
  • the viewing window of the VR helmet is controlled to display the field of view in the current facing direction
  • the rendering of the current field of view is controlled in real time according to the direction change data detected by the displacement sensor of the VR helmet
  • the 3D space in which the front field of view is a crystal is displayed under the initial condition.
  • the structure according to the rotation or movement position of the VR helmet, controls the direction of the VR helmet's field of view and the position of the immersive space, controls the side view to display the operation buttons, and controls the display of the interactive front sight in the VR helmet's field of view.
  • the interactive interface is a continuous VR immersive full space. What the user can see at each moment is the field of view of the current facing direction. When the user turns his head and changes the facing direction, the interactive system will change the rendering of the current field of view in real time according to the direction change data returned by the helmet inertial sensor.
  • the visual field areas of the front left, front and right spaces of the interactive interface are shown in (a), (b), and (c) of Figure 2.
  • buttons in the left and right fields of the VR immersive full space There are operation buttons in the left and right fields of the VR immersive full space, and the front field of view is the 3D space structure of the crystal in the initial condition.
  • the user changes the direction of the field of vision and the position of himself in the immersive space by turning the head and moving the position of the head.
  • the crosshair always remains in the center of the field of view.
  • an operable element including operation buttons, atoms in the crystal, and the vertex of the unit cell
  • the system selection module of this embodiment adjust the relative position of the selection button and the interactive front sight according to the displacement or rotation detected by the displacement sensor of the VR helmet, if adjusted to the corresponding position set, if the switch command of the interactive ball is received, control the VR helmet
  • the selection button of the side field of view is in the active state, and the relative displacement of the movement or rotation of the helmet body is detected according to the displacement or direction or rotation of the displacement sensor of the VR helmet, and the relative displacement or rotation of the helmet body is controlled to move or rotate the crystal to the corresponding position.
  • the corresponding atom or unit cell vertex of the crystal displayed in the visual field of the VR helmet is controlled to be in the selected state , if the locking instruction of the interactive ball is received, the selected element is controlled to be mapped and locked with the interactive ball. After the selected element is mapped and locked with the interactive ball, if it is detected that the interactive crosshair moves to the corresponding position of the selection button again, the interactive ball is received.
  • the switch command of the ball will control the selection button in the side view of the VR headset to be inactive.
  • the user moves the interactive crosshair to the selection button, clicks the switch on the interactive ball, the selection button will be in an active state, and at this time, the atoms in the crystal or the vertex of the unit cell can be selected.
  • the user can align the interactive crosshair with the vertex of the atom or unit cell to be selected. If the element to be selected is blocked, the block can be removed by moving the position of the head or rotating the crystal structure. After aligning the element, lock the interactive ball switch to complete the mapping lock between the selected element and the interactive ball.
  • the crystal interaction system of this embodiment further includes: a system crystal adjustment module.
  • the system crystal adjustment module of this embodiment adjust the relative position of the crystal adjustment button and the interactive front sight in the side field of view of the VR helmet according to the displacement or rotation detected by the displacement sensor on the VR helmet. Set the corresponding position, receive the switch command of the interactive ball, and the crystal adjustment button displayed in the side view of the VR helmet is activated. The crystal displayed in the field of view, if the hold instruction of the interactive ball is detected, the crystal displayed in the field of view of the VR headset is controlled to be mapped and locked with the interactive ball.
  • the user moves the interactive crosshair to the crystal adjustment button, clicks the switch on the interactive ball, the crystal adjustment button will be in an active state, and the crystal structure can be rotated, zoomed and moved. At this time, adjusting the crystal structure will not change the relative positions of molecules within the crystal, between molecules, and between molecules and the unit cell.
  • the user can map and lock the entire crystal structure with the interactive ball by setting the switch of any interactive ball to the hold state. At this time, the crystal structure can be rotated and moved by rotating or moving the interactive ball. Attitude and position in space.
  • the user can scale the crystal structure by setting the switch of the two interactive balls to the hold state, and then by changing the relative position between the two interactive balls. When the distance between the two interactive spheres increases, the crystal structure will be proportionally enlarged, and when the distance between the two interactive spheres becomes smaller, the crystal structure will be proportionally reduced.
  • the crystal interaction system of this embodiment further includes: a system information display/close module.
  • the system information display/close module of this embodiment according to the displacement or rotation control detected by the displacement sensor on the VR helmet, the side field of view of the VR helmet, such as the information display/close button in the left field of view or the front left field of view, is adjusted relative to the interactive front sight If the position is adjusted to the corresponding set position, the switch command of the interactive ball is received, and if the information display/close button in the side view of the VR helmet is in the display state, the atom name, number and One or more kinds of information in the element symbol, if the information display/close button is in the off state, the control display information disappears.
  • the user moves the interactive crosshair to the information display/close button, clicks the switch on the interactive ball, the information display/close button will switch between the display and the closed state, and the information is closed in the initial state.
  • the button state is the information display state, the name, number and element symbol of the atom will appear on each atom in the crystal. These messages disappear when the status is off.
  • the crystal interaction system of this embodiment further includes: a system hydrogen bond display/close module.
  • the system hydrogen bond display/close module of this embodiment adjust the relative position of the hydrogen bond display/close button in the side view of the VR helmet and the interactive front sight according to the displacement or rotation detected by the displacement sensor on the VR helmet. Set the corresponding position. If the switch command of the interactive ball is received, if the hydrogen bond display/close button is in the display state, it will control the connection display between two atoms that can form hydrogen bonds in the crystal. If the hydrogen bond display/close button is In the off state, the control display information disappears.
  • the user moves the interactive crosshair to the hydrogen bond display/close button, clicks the switch on the interactive ball, the hydrogen bond display/close button will switch between the display and the closed state, and the hydrogen bond is in the closed state in the initial state.
  • the button state is the hydrogen bond display state, a dashed connection is displayed between two atoms in the crystal that can form hydrogen bonds. These messages disappear when the status is off.
  • the crystal interaction system of this embodiment further includes: a system saving module.
  • the system saving module of this embodiment according to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative position of the save button and the interactive front sight in the side view of the VR helmet.
  • the switch command of the ball will control to save the current crystal structure. Specifically, the user moves the interactive crosshair to the save button, clicks the switch on the interactive ball, and the system will save the current crystal structure as a CIF file.
  • the hold instruction of the interactive ball is detected, and if it is detected that the relative position of the first interactive ball and the second interactive ball changes, the crystal in the display field of view of the VR helmet is controlled to zoom.
  • the crystals in the display field of view of the VR headset are controlled to be proportionally enlarged; if it is detected that the distance between the first interactive ball and the second interactive ball becomes smaller, Then control the crystals in the display field of view of the VR helmet to be proportionally reduced; if the rotation or movement of the interactive ball is detected, control the rotation or movement of the VR helmet to display the posture and position of the crystal in the field of view in the immersive space according to the rotation or movement of the interactive ball .
  • the crystal interaction system of this embodiment further includes: a system crystal density module.
  • the system crystal density module of this embodiment according to the displacement or rotation detected by the displacement sensor on the VR helmet, the relative displacement of the crystal density button displayed in the side view of the VR helmet and the interactive front sight is adjusted.
  • the switch command of the interactive ball controls the crystal density button to switch between the display state and the off state. If the crystal density button is detected to be in the display state, it controls the calculation of the current crystal density and displays the calculated density. If the current crystal density is detected Structural changes control recalculation and update the display of the calculated density.
  • the user moves the interactive crosshair to the crystal density button, clicks the switch on the interactive ball, the button will switch between the real-time density calculation and display state and the off state, and the initial state is the off state.
  • the state of the button is Real-time calculation of density and display
  • the system will calculate the density of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the system will recalculate the density of the crystal structure and update the display.
  • the crystal interaction system of this embodiment further includes: a system crystal energy module.
  • the system crystal energy module of this embodiment adjust the relative position of the crystal energy button in the side view of the VR helmet and the interactive front sight according to the displacement or rotation detected by the displacement sensor of the VR helmet.
  • the switch command of the interactive ball controls the crystal energy button to switch between the display state and the off state. If the crystal energy button is in the display state, it controls the calculation of the current crystal energy and the current crystal structure that will be calculated in the field of view of the VR helmet.
  • the energy display of the current crystal structure if the current crystal structure is detected, the controlled and recalculated energy of the current crystal will be updated and displayed in the field of view of the VR headset.
  • the user moves the interactive crosshair to the crystal energy button, clicks the switch on the interactive ball, and the crystal energy button will switch between the real-time energy calculation and display state and the off state, and the initial state is the off state.
  • the button state is Real-time calculation of energy and display
  • the system will calculate the energy of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the user changes the crystal structure (including adjusting the size of the unit cell, changing the distance, orientation, and bond angle within or between molecules in the crystal), the system will recalculate the energy of the crystal structure and update the display.
  • the system supports the calculation of crystal energy by force field method, semi-empirical method and high-precision quantitative method. Commonly used force field calculation tools include Amber, charmm, etc., semi-empirical calculation tools such as DFTB, Dmacrys, and calculation tools for high-precision quantization methods include VASP, Crystal09, etc.
  • the crystal interaction system of this embodiment further includes: a system crystal abnormality module.
  • the system crystal abnormality module of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal energy button displayed in the field of view of the VR helmet and the interactive front sight.
  • the switch command of the interactive ball controls the crystal abnormality button to switch between the display state and the off state. If the crystal abnormality button is in the display state, it controls the display or identification of the crystal abnormality judgment result in the VR helmet field of view;
  • the crystal anomaly module of this embodiment further includes: according to whether it complies with chemical rules and whether the abnormality is judged within the set density range, if the density of the crystal structure exceeds the set range, the entire crystal structure will be highlighted or displayed on the VR helmet. A prompt description is given in the field of vision. If the distance or angle between atoms in the crystal does not conform to the chemical rules, the bonds between the corresponding atoms will be highlighted or one or more of the prompt description will be given in the field of view of the VR headset.
  • the user moves the interactive front sight to the crystal abnormality button, clicks the switch on the interactive ball, the button will switch between the real-time judgment of the crystal structure abnormality and the display state and the off state, and the initial state is the off state.
  • the button state is to judge the abnormal crystal structure in real time and display it, the system will judge the current crystal structure according to the rationality of chemical rules.
  • the specific rules are as follows:
  • the rules of chemistry for sound judgment are 1.
  • the distance and bond angle between two atoms within the same molecule are equal to the distance and bond angle of the initial input for that molecule.
  • the distance between two atoms of different molecules is not less than the van der Waals radius.
  • the density interval setting method of the crystal is as follows: 1. For each molecule of asymmetric unit, randomly select an atom as the origin, and calculate the coordinates of each atom relative to the origin according to the bond length and bond angle between the atoms in the molecule. The rotatable flexible angle is determined according to the value in the input parameter. 2. Calculate the density d of the molecule in space using the mass of each atom and the position of each atom. 3. Set the density interval of the crystal in [a*d,b*d], where a, b can be preset according to the user's needs and experience.
  • the principle and principle of the setting is that the distance and density between atoms conform to such a law in chemistry.
  • the process of judging the rationality is as follows: 1. First, calculate the distance between atoms in the same molecule, the standard value of bond angle, the minimum value between two atoms in the molecule, and the density interval. 2. For each generated virtual crystal structure, calculate the distance and bond angle between atoms in the same molecule, and the distance and density between two atoms in the molecule. 3. Compare with the values in step 1 one by one. If they match, the crystal is judged to be reasonable. If one piece of data does not match, the crystal is judged to be unreasonable.
  • the entire crystal structure display will highlight and turn red, and there will be text in the field of vision to prompt the user that the crystal density exceeds the range. If the distance or angle between atoms in the crystal structure does not conform to the rules, the bonds between the corresponding atoms and atoms will be highlighted and turned red, and there will be text in the field of vision to prompt the user that the structure is abnormal.
  • the crystal interaction system of this embodiment further includes: a system crystal pressure module.
  • the system crystal pressure module of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal pressure button and the interactive front sight displayed in the field of view of the VR helmet. Receive the switch command of the interactive ball, control the crystal pressure button to switch between the pressure mode and the normal mode. If the crystal pressure button is in the pressure mode, if the adjustment command is received, the crystal pressure is adjusted according to the adjustment command. , if the crystal pressure changes, the control calculates the crystal structure under the current pressure and updates and displays the calculated crystal structure under the current pressure in the VR headset field of view.
  • the system crystal pressurization module further includes: when entering the pressurization mode, the pressure of the crystal is adjusted according to the detected distance between the first interactive ball and the second interactive ball, and the detected first interactive ball and the second interactive ball When the distance between them increases, the pressure on the crystal decreases linearly; when it is detected that the distance between the first interactive sphere and the second interactive sphere decreases, the pressure on the crystal increases linearly; the control calculates the crystal under the current pressure structure, and control the VR headset to update the crystal structure for display. Specifically, the user moves the interactive front sight to the crystal pressing button, clicks the switch on the interactive ball, and the crystal pressing button will switch between the crystal pressing mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal pressure mode, the user can directly adjust the pressure of the crystal by changing the distance between the interactive balls.
  • the pressure on the crystal decreases linearly, and when the distance between the interactive spheres decreases, the pressure on the crystal increases linearly.
  • the system uses the force field to calculate the crystal structure under the current pressure according to standard computational chemistry methods, and updates the display of the crystal structure in real time.
  • the crystal interaction system of this embodiment further includes: a system crystal perturbation module.
  • the system crystal perturbation module of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal perturbation button and the interactive front sight displayed in the field of view of the VR helmet. Receive the switch command of the interactive ball, control the crystal perturbation button to switch between the crystal perturbation mode and the normal mode. If the crystal perturbation button is in the crystal perturbation mode, it controls the variable freedom of the crystal to randomly change within the set range. Degree parameters and control to update and display the change results in the VR headset field of view.
  • system crystal perturbation module also includes: when entering the crystal perturbation mode, the control displays the change result in the visual field; when the visual field moves to the crystal structure direction, the control displays the crystal structure in the process of change; when the first interaction is received The pause command of the ball and the second interactive ball shows the crystal structure at this time.
  • the user moves the interactive front sight to the crystal perturbation button, clicks the switch on the interactive ball, the button will switch between the crystal perturbation mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal perturbation mode, the variable degrees of freedom of the crystal (side length, angle of the unit cell, position of the center of mass of each molecule in the crystal, molecular orientation, and flexible angle within the molecule) will be within a certain range of the current value Random changes, the default range set by the system is plus or minus 3% of the current value, and the user can set this range as needed.
  • the system will display the result of the change in the field of view in real time.
  • a crystal interaction method includes: constructing a crystal model: reading crystal parameters, obtaining the position and space group information of atomic coordinates in each molecule in the crystal, and constructing a virtual 3D crystal model; interaction: controlling the VR helmet
  • the viewport displays the current viewing area of the facing direction, and controls the rendering of the current viewing area in real time according to the direction change data detected by the displacement sensor of the VR helmet, and controls the 3D space structure in which the front view is a crystal under the initial condition, and rotates or moves according to the VR helmet.
  • system selection according to the displacement or rotation detected by the VR helmet's displacement sensor Adjust the relative position of the selection button and the interactive front sight. If it is adjusted to the corresponding position set, if the switch command of the interactive ball is received, the selection button that controls the side view of the VR helmet is activated, according to the displacement or direction of the displacement sensor of the VR helmet. Or rotate to detect the relative displacement of the movement or rotation of the helmet body, and control the movement or rotation of the crystal to the corresponding position through the relative displacement or rotation of the helmet body and display it.
  • the position of the atom or unit cell vertex of the crystal, the corresponding atom or unit cell vertex of the crystal displayed in the field of view of the control VR headset is in the selected state, if the lock command of the interactive ball is received, the selected element is controlled to be mapped and locked with the interactive ball , after the selected element is mapped and locked with the interactive ball, if it is detected that the interactive crosshair moves to the corresponding position of the selection button again, and the switch command of the interactive ball is received, the selection button in the side view of the VR helmet is controlled to be in an inactive state ;
  • System crystal adjustment Adjust the relative position of the crystal adjustment button and the interactive front sight according to the displacement or rotation detected by the displacement sensor on the VR helmet.
  • the displayed crystal adjustment button is active. If the rotation, zoom or movement command of the interactive ball is detected, the crystal displayed in the field of view of the VR helmet is controlled to rotate, zoom or move. If the hold command of the interactive ball is detected, the VR helmet is controlled. The crystal displayed in the field of view is mapped with the interactive ball.
  • the user moves the interactive crosshair to the selection button, clicks the switch on the interactive ball, the selection button will be in an active state, and then the atoms in the crystal or the vertex of the unit cell can be selected. .
  • the user can align the interactive crosshair with the vertex of the atom or unit cell to be selected. If the element to be selected is blocked, the block can be removed by moving the position of the head or rotating the crystal structure. After aligning the element, lock the interactive ball switch to complete the mapping and locking of the selected element and the interactive ball. Move the crosshair to the selection button again, click the switch on the interactive ball, the selection button will be inactive, and you will not be able to select the atoms in the crystal or the vertices of the unit cell.
  • the system crystal adjustment step of this embodiment according to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative position of the crystal adjustment button and the interactive front sight in the side view of the VR helmet, such as the left view or the right view. Set the corresponding position, receive the switch command of the interactive ball, and the crystal adjustment button displayed in the side view of the VR helmet is activated.
  • the crystal displayed in the field of view if the hold instruction of the interactive ball is detected, the crystal displayed in the field of view of the VR headset is controlled to be mapped and locked with the interactive ball.
  • the holding instruction of the interactive ball is detected, and if it is detected that the relative position of the first interactive ball and the second interactive ball changes, the crystal in the display field of view of the VR helmet is controlled to zoom.
  • the crystals in the display field of view of the VR headset are controlled to be proportionally enlarged; if it is detected that the distance between the first interactive ball and the second interactive ball becomes smaller, Then control the crystals in the display field of view of the VR helmet to be proportionally reduced; if the rotation or movement of the interactive ball is detected, control the rotation or movement of the VR helmet to display the posture and position of the crystal in the field of view in the immersive space according to the rotation or movement of the interactive ball .
  • the user moves the interactive crosshair to the crystal adjustment button, clicks the switch on the interactive ball, the crystal adjustment button will be in an active state, and the crystal structure can be rotated, zoomed and moved. At this time, adjusting the crystal structure will not change the relative positions of molecules within the crystal, between molecules, and between molecules and the unit cell.
  • the user can map and lock the entire crystal structure with the interactive ball by setting the switch of any interactive ball to the hold state. At this time, the crystal structure can be rotated and moved by rotating or moving the interactive ball. Attitude and position in space.
  • the user can scale the crystal structure by setting the switch of the two interactive balls to the hold state, and then by changing the relative position between the two interactive balls. When the distance between the two interactive spheres increases, the crystal structure will be proportionally enlarged, and when the distance between the two interactive spheres becomes smaller, the crystal structure will be proportionally reduced.
  • the crystal interaction method of this embodiment further includes: displaying/closing system information.
  • the system information display/close step of this embodiment according to the displacement or rotation control detected by the displacement sensor on the VR helmet, adjust the side view of the VR helmet, such as the information display/close button in the left view or the front left view, relative to the interactive front sight If the position is adjusted to the corresponding set position, the switch command of the interactive ball is received, and if the information display/close button in the side view of the VR helmet is in the display state, the atom name, number and One or more kinds of information in the element symbol, if the information display/close button is in the off state, the control display information disappears.
  • the user moves the interactive crosshair to the information display/close button, clicks the switch on the interactive ball, the information display/close button will switch between the display and the closed state, and the information is closed in the initial state.
  • the button state is the information display state, the name, number and element symbol of the atom will appear on each atom in the crystal. These messages disappear when the status is off.
  • the crystal interaction method of this embodiment further includes: displaying/closing system hydrogen bonds.
  • the system hydrogen bond display/close step of this embodiment adjust the relative position of the hydrogen bond display/close button in the side view of the VR helmet and the interactive front sight according to the displacement or rotation detected by the displacement sensor on the VR helmet. Set the corresponding position. If the switch command of the interactive ball is received, if the hydrogen bond display/close button is in the display state, it will control the connection display between two atoms that can form hydrogen bonds in the crystal. If the hydrogen bond display/close button is In the off state, the control display information disappears.
  • the user moves the interactive crosshair to the hydrogen bond display/close button, clicks the switch on the interactive ball, the hydrogen bond display/close button will switch between the display and the closed state, and the hydrogen bond is in the closed state in the initial state.
  • the button state is the hydrogen bond display state, a dashed connection is displayed between two atoms in the crystal that can form hydrogen bonds. These messages disappear when the status is off.
  • the crystal interaction method of this embodiment further includes: system saving.
  • the system saving step of this embodiment according to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative position of the save button and the interactive front sight in the side view of the VR helmet.
  • the switch command of the ball will control to save the current crystal structure. Specifically, the user moves the interactive crosshair to the save button, clicks the switch on the interactive ball, and the system saves the current crystal structure as a CIF file.
  • the crystal interaction method of this embodiment further includes: system crystal density calculation.
  • the system crystal density calculation step of this embodiment according to the displacement or rotation detected by the displacement sensor on the VR helmet, adjust the relative displacement of the crystal density button displayed in the side view of the VR helmet and the interactive front sight, if adjusted to the corresponding set position, receive To the switch command of the interactive ball, control the crystal density button to switch between the display state and the off state. If the crystal density button is detected to be in the display state, it will control the calculation of the current crystal density and display the calculated density. Changes in the crystal structure control recalculation and update the display of the calculated density.
  • the user moves the interactive crosshair to the crystal density button, clicks the switch on the interactive ball, the button will switch between the real-time density calculation and display state and the off state, and the initial state is the off state.
  • the button status is real-time calculation of density and display
  • the system will calculate the density of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the user changes the crystal structure (including adjusting the size of the unit cell, changing the distance, orientation, and bond angle within or between molecules in the crystal), the system will recalculate the density of the crystal structure and update the display.
  • the crystal interaction method of this embodiment further includes: system crystal energy calculation.
  • the system crystal energy calculation step of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal energy button and the interactive front sight in the side view of the VR helmet.
  • the switch command to the interactive ball controls the crystal energy button to switch between the display state and the off state. If the crystal energy button is in the display state, it controls the calculation of the current crystal energy and the current crystal that will be calculated in the field of view of the VR helmet.
  • the energy display of the structure if the current crystal structure is detected to be changed, the controlled and recalculated energy of the current crystal will be updated and displayed in the field of view of the VR headset.
  • the user moves the interactive crosshair to the crystal energy button, clicks the switch on the interactive ball, and the crystal energy button will switch between the real-time energy calculation and display state and the off state, and the initial state is the off state.
  • the button state is Real-time calculation of energy and display
  • the system will calculate the energy of the current crystal structure and display it above the field of view where the crystal structure is located.
  • the user changes the crystal structure (including adjusting the size of the unit cell, changing the distance, orientation, and bond angle within or between molecules in the crystal), the system will recalculate the energy of the crystal structure and update the display.
  • the system supports the calculation of crystal energy by force field method, semi-empirical method and high-precision quantitative method. Commonly used force field calculation tools include Amber, charmm, etc., semi-empirical calculation tools such as DFTB, Dmacrys, and calculation tools for high-precision quantization methods include VASP, Crystal09, etc.
  • the crystal interaction method of this embodiment further includes: system crystal abnormality indication.
  • the system crystal abnormality indication step of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal energy button displayed in the field of view of the VR helmet and the interactive front sight.
  • the switch command to the interactive ball controls the crystal abnormality button to switch between the display state and the off state. If the crystal abnormality button is in the display state, the control will display or mark the crystal abnormality judgment result in the VR helmet field of view;
  • the crystal abnormality indication step of this embodiment further includes: according to whether it complies with chemical rules, and whether the abnormality is judged within the set density range, if the density of the crystal structure exceeds the set range, the entire crystal structure is highlighted or displayed on the VR helmet. If the distance or angle between atoms in the crystal does not conform to the chemical rules, the bonds between the corresponding atoms will be highlighted or one or more of the prompts will be explained in the visual field of the VR headset. .
  • the user moves the interactive front sight to the crystal abnormality button, clicks the switch on the interactive ball, the button will switch between the real-time judgment of the crystal structure abnormality and the display state and the off state, and the initial state is the off state.
  • the button state is to judge the abnormal crystal structure in real time and display it, the system will judge the current crystal structure according to the rationality of chemical rules.
  • the specific rules are as follows:
  • the rules of chemistry for sound judgment are 1.
  • the distance and bond angle between two atoms within the same molecule are equal to the distance and bond angle of the initial input for that molecule.
  • the distance between two atoms of different molecules is not less than the van der Waals radius.
  • the density interval setting method of the crystal is as follows: 1. For each molecule of asymmetric unit, randomly select an atom as the origin, and calculate the coordinates of each atom relative to the origin according to the bond length and bond angle between the atoms in the molecule. The rotatable flexible angle is determined according to the value in the input parameter. 2. Use the mass of each atom and the position of each atom to calculate the density d of the molecule in space. 3. Set the density interval of the crystal in [a*d,b*d], where a, b can be preset according to the user's needs and experience.
  • the principle and principle of the setting is that the distance and density between atoms conform to such a law in chemistry.
  • the process of judging the rationality is as follows: 1. First, calculate the distance between atoms in the same molecule, the standard value of bond angle, the minimum value between two atoms in the molecule, and the density interval. 2. For each generated virtual crystal structure, calculate the distance and bond angle between atoms in the same molecule, and the distance and density between two atoms in the molecule. 3. Compare with the values in step 1 one by one. If they match, the crystal is judged to be reasonable. If one piece of data does not match, the crystal is judged to be unreasonable.
  • the entire crystal structure display will highlight and turn red, and there will be text in the field of vision to prompt the user that the crystal density exceeds the range. If the distance or angle between atoms in the crystal structure does not conform to the rules, the bonds between the corresponding atoms and atoms will be highlighted and turned red, and there will be text in the field of vision to prompt the user that the structure is abnormal.
  • the crystal interaction method in this embodiment further includes: pressurizing the system crystal.
  • the system crystal pressurization step of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal pressurization button displayed in the field of view of the VR helmet and the interactive front sight. Receive the switch command of the interactive ball, control the crystal pressure button to switch between the pressure mode and the normal mode. If the crystal pressure button is in the pressure mode, if the adjustment command is received, the crystal pressure is adjusted according to the adjustment command. , if the crystal pressure changes, the control calculates the crystal structure under the current pressure and updates and displays the calculated crystal structure under the current pressure in the VR headset field of view.
  • the step of pressurizing the system crystal further includes: when entering the pressurizing mode, performing pressure adjustment on the crystal according to the detected distance between the first interactive ball and the second interactive ball, and detecting the first interactive ball and the second interactive ball When the distance between them increases, the pressure on the crystal decreases linearly; when it is detected that the distance between the first interactive sphere and the second interactive sphere decreases, the pressure on the crystal increases linearly; the control calculates the crystal under the current pressure structure, and control the VR headset to update the crystal structure for display. Specifically, the user moves the interactive front sight to the crystal pressing button, clicks the switch on the interactive ball, and the crystal pressing button will switch between the crystal pressing mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal pressure mode, the user can directly adjust the pressure of the crystal by changing the distance between the interactive balls.
  • the pressure on the crystal decreases linearly, and when the distance between the interactive spheres decreases, the pressure on the crystal increases linearly.
  • the system uses the force field to calculate the crystal structure under the current pressure according to standard computational chemistry methods, and updates the display of the crystal structure in real time.
  • the crystal interaction method of this embodiment further includes: system crystal perturbation.
  • the system crystal perturbation step of this embodiment according to the displacement or rotation detected by the displacement sensor of the VR helmet, adjust the relative position of the crystal perturbation button displayed in the field of view of the VR helmet and the interactive front sight. Receive the switch command of the interactive ball, control the crystal perturbation button to switch between the crystal perturbation mode and the normal mode. If the crystal perturbation button is in the crystal perturbation mode, it controls the variable freedom of the crystal to randomly change within the set range. Degree parameters and control to update and display the change results in the VR headset field of view.
  • system crystal perturbation step further includes: when entering the crystal perturbation mode, controlling the display of the change result in the visual field, when the visual field moves to the crystal structure direction, controlling and displaying the crystal structure in the process of change, when receiving the first interaction The pause command of the ball and the second interactive ball shows the crystal structure at this time.
  • the user moves the interactive front sight to the crystal perturbation button, clicks the switch on the interactive ball, the button will switch between the crystal perturbation mode and the normal mode, and the initial is the normal mode.
  • the button When the button is in the crystal perturbation mode, the variable degrees of freedom of the crystal (side length, angle of the unit cell, position of the center of mass of each molecule in the crystal, molecular orientation, and flexible angle within the molecule) will be within a certain range of the current value Random change, the default range set by the system is plus or minus 3% of the current value, the user can set this range as needed.
  • the system will display the result of the change in the field of view in real time.
  • the switching between the locked state and the unlocked state in this embodiment is realized by the locking control switch 48 on the interactive ball 40 .
  • the locking control switch 48 There are many ways to interactively implement state switching with the lock control switch 48 . It can be used to keep pressing the switch, which is a locked state; if the switch is released, it is a non-locking state. Of course, it can also be implemented in other ways.
  • the invention combines the hand-held interactive device and the virtual reality technology, and upgrades the traditional way of interacting with the microscopic 3D crystal structure through a mouse and a computer screen to an immersive, reality-mapped, WYSIWYG interactive way.
  • WYSIWYG immersive, reality-mapped, WYSIWYG interactive way.

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Abstract

一种VR头盔（100）、交互系统及方法包括：头盔本体（30）、控制器（50）、位置传感器（70）、视窗（90），控制器（50）包括：主控单元、存储器、电源模块、通信模块，主控单元包括：正前视野显示模块：接收晶体显示指令，控制在正前视野显示晶体结构（97）并显示交互准星（95）；视野改变模块：根据位移传感器位移改变视野的方向及位置；侧视野显示模块：根据转动控制改变视野显示并显示操作按钮（99），控制交互准星（95）显示，根据位移或转动控制调整不同操作按钮（99）与交互准星（95）的相对位置以选择不同的操作按钮（99）进行操作；VR头盔（100）、晶体交互系统及方法使用沉浸式、现实映射、所见即所得的交互方式，使用者非常直观地感知晶体结构（97）变化，像搭积木一样地优化晶体结构（97），提升了晶体研究的交互体验和研发效率。

Description

VR头盔、晶体交互系统及方法 技术领域
本发明涉及交互设备，特别涉及一种VR头盔、晶体交互系统及方法。
背景技术
当前晶体的可视化和人机交互的技术主要是通过电脑、平板电脑或手机的显示器展示3维立体图，并支持用鼠标、键盘和触摸屏进行旋转、缩放、移动、改变颜色、关闭和显示某些属性等操作。
在当前技术下，用户只能通过显示器这样的平面方式观看空间的立体晶体结构，前面的原子和分子键会遮挡住后面的原子和分子键，用户只能通过用鼠标旋转视角的方式将后面的原子转到前面来查看。这样用户就需要有比较好的空间想象能力才能搞明白结构的微观结构特点。
在对晶体进行交互操作的时候，只能依靠鼠标点击按钮进行操作，这种交互方式不能让用户像操作真实世界物体的方式操作晶体结构，导致交互的直观性不够，学习难度比较大。
对于一些复杂的操作，比如从两个方向同时对晶体结构施加作用力，看看晶体能量的变化情况时，当前技术的交互会很复杂且难用。因为用户需要通过输入作用力的角度值和力度值，然后用点击作用按钮进行操作，或是通过编写一大段代码来实现这样的交互，非常的不直观，而且效率很低。
发明内容
因此，有必要提供一种可提高交互性的手持式晶体交互设备。同时，提供一种可提高交互性的晶体交互系统。另提供一种可提高交互性的晶体交互方法。
一种VR头盔，包括：头盔本体、设置在所述头盔本体中的控制器、设置在所述头盔本体上并与所述控制器通信连接且受控检测位移或方向或转动角度的位置传感器、设置在所述头盔本体上并与所述控制器通信连接且受控显示的视窗，所述视窗包括：受控模拟显示左眼场景的左眼视窗与受控模拟显示右眼场景的右眼视窗，所述控制器包括：主控单元、与所述主控单元连接的存储器、提供供电的电源模块、及与所述主控单元连接并受控与外部通信的通信模块，
所述主控单元包括：正前视野显示模块：接收晶体显示指令，则控制在正前视野显示晶 体结构并控制在视野中显示交互准星；视野改变模块：若位移传感器检测到位移或转动，根据位移或转动控制改变视野的方向及位置；侧视野显示模块：若检测到向侧部转动，根据转动控制改变视野显示侧视野并显示操作按钮，控制交互准星显示，检测位移或转动调整，根据位移或转动控制调整不同操作按钮与交互准星的相对位置以选择不同的操作按钮进行操作。
在优选的实施例中，所述操作按钮包括：选择按钮、晶体调整按钮、信息显示/关闭按钮、氢键显示/关闭按钮、保存按钮；所述主控单元还包括：选择模块：根据位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制选择按钮处于激活状态，根据位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位置，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到交互准星相对位移到晶体的原子或晶胞顶点位置，则控制相应的原子或晶胞顶点处于选择状态，若接收到锁定指令，控制选择的元素进行映射锁定，若选择的元素进行映射锁定后，若检测到交互准星再次移动到选择按钮相应位置，接收到开关指令，则控制选择按钮处于非激活状态；
晶体调整模块：根据位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到开关指令，晶体调整按钮处于激活状态，若检测到旋转或缩放或移动指令则控制旋转或缩放或移动晶体结构，若检测到保持指令，则控制对晶体进行映射锁定；
信息显示/关闭模块：根据位移传感器检测到的位移或转动调整信息显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，接收到开关指令，若信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失；
氢键显示/关闭模块：根据位移传感器检测到的位移或转动调整氢键显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失；
保存模块：根据位移传感器检测到的位移或转动调整保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到开关指令，则控制将当前晶体结构进行保存。
在优选的实施例中，所述操作按钮包括：晶体密度按钮、晶体能量按钮、晶体异常按钮、晶体加压按钮、晶体微扰按钮；
所述主控单元还包括：晶体密度模块：根据位移传感器检测到的位移或转动调整晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，若接收到开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则受控将计算的当前晶体结构的密度显示，若检测到当前晶体结构改变则受控将重新计算当前晶体的密度更新显示；
晶体能量模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则受控将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量更新显示；
晶体异常模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则受控将晶体异常判断结果显示或标识；
晶体加压模块：根据位移传感器检测到的位移或转动调整晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，受控将计算的当前压力下的晶体结构进行更新显示；
晶体微扰模块：根据位移传感器检测到的位移或转动调整晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体微扰按钮晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则受控将在设定范围内随机变动的晶体可变自由度的变化结果进行显示，若接收到暂停随机微扰指令则显示此时的晶体结构。
一种晶体交互系统，包括：构建晶体模型模块：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型；交互模块：控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星；系统选择模块：根据VR头盔的位移传感 器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态。
在优选的实施例中，还包括：系统晶体调整模块：根据VR头盔上的位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定；
系统信息显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动控制调整VR头盔的侧视野中的信息显示/关闭按钮与交互准星的相对位置，若调整到设定的相应位置，接收到交互球的开关指令，若VR头盔的侧视野中的信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失；
系统氢键显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的氢键显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失；
系统保存模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，则控制将当前晶体结构进行保存。
在优选的实施例中，所述系统晶体调整模块中，检测到交互球的保持指令，若检测到第一交互球与第二交互球的相对位置改变则控制VR头盔显示视野中的晶体进行缩放，若检测 到第一交互球与第二交互球之间的距离变大，则控制VR头盔的显示视野中的晶体等比例放大；若检测到第一交互球与第二交互球之间的距离变小，则控制VR头盔的显示视野中的晶体等比例缩小；检测到交互球旋转或移动，则控制根据交互球旋转或移动控制旋转或移动VR头盔显示视野中的晶体在沉浸式空间中的姿态和位置。
在优选的实施例中，还包括：系统晶体密度模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔侧视野中显示的晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，接收到交互球的开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则控制计算当前晶体的密度并将计算的密度进行显示，若检测到当前晶体结构改变则控制重新计算并将计算的密度更新显示；
系统晶体能量模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的侧视野中的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则控制计算当前晶体的能量并控制在VR头盔的视野中将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量在VR头盔视野中进行更新显示。
在优选的实施例中，还包括：系统晶体异常模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则控制将晶体异常判断结果在VR头盔视野中进行显示或标识；
系统晶体加压模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，控制计算当前压力下的晶体结构并将计算的当前压力下的晶体结构在VR头盔视野中进行更新显示；
系统晶体微扰模块：根据VR头盔位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的 开关指令，控制晶体微扰按钮于晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则控制在设定范围内随机变动晶体的可变自由度参数并控制将变化结果在VR头盔视野中进行更新显示。
在优选的实施例中，所述晶体异常模块还包括：根据是否符合化学规则，是否在设定密度区间范围内进行异常判断，若晶体结构的密度超过设定区间则整个晶体结构突出显示或在VR头盔的视野中进行提示说明，若晶体中有原子之间的距离或角度不符合化学规则，则对应的原子之间的键进行突出显示或在VR头盔的视野中进行提示说明的一种或多种；
所述系统晶体加压模块还包括：当进入加压模式，根据检测到的第一交互球与第二交互球之间的距离对晶体进行压力调节，检测到第一交互球与第二交互球之间的距离变大时，晶体受到的压力线性变小；当检测到第一交互球与第二交互球之间的距离变小时，晶体受到的压力线性变大；控制计算当前压力下的晶体结构，并控制VR头盔更新晶体结构进行显示；
所述系统晶体微扰模块还包括：当进入晶体微扰模式，控制将变化结果显示在视野中，当视野移动到晶体结构方向时，控制显示处于变化中的晶体结构，当接收到第一交互球与第二交互球的暂停指令则则显示此时的晶体结构。
一种晶体交互方法，包括：构建晶体模型：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型；交互：控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星；系统选择：根据VR头盔的位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态； 系统晶体调整：根据VR头盔上的位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定。
上述VR头盔、晶体交互系统及方法结合了手持式的交互设备和虚拟现实技术，将之前通过鼠标和电脑屏幕与微观3D晶体结构交互的传统方式提升为沉浸式的、现实映射的、所见即所得的交互方式。这样使得使用者可以非常直观的感知晶体结构的变化，像搭积木一样的优化晶体结构，大幅的提升了晶体研究的交互体验和研发效率。根据手持式晶体交互设备的交互球位置与VR头盔视野中的虚拟晶体进行映射，映射到虚拟晶体的相应位置，如相应的原子位置或晶胞的顶点位置，从而对应进行位置操作；通过VR头盔显示视野中的操作按钮进行选择操作，以实现不同的功能操作。
附图说明
图1为本发明一实施例的VR头盔的佩带在头上的部分结构示意图；
图2为VR头盔的正左视野、正前视野、正右视野显示示意图；
图3为本发明一实施例的手持式晶体交互设备固定在手中进行操作的部分结构示意图；
图4为发明一实施例的手持式晶体交互设备固定在手中的另一视角的部分结构示意图；
图5为本发明一优选实施例的交互球的部分结构示意图。
具体实施方式
如图1所示，本发明一实施例的VR头盔100，包括：头盔本体30、设置在头盔本体30中的控制器50、设置在头盔本体30上并与控制器50通信连接且受控检测位移或方向或转动角度的位置传感器70、设置在头盔本体30上并与控制器50通信连接且受控显示的视窗90。视窗90包括：受控模拟显示左眼场景的左眼视窗92、与受控模拟显示右眼场景的右眼视窗94。控制器50包括：主控单元、与主控单元连接的存储器、提供供电的电源模块、及与主控单元连接并受控与外部通信的通信模块。本实施例中，优选的，通信模块为蓝牙模块。控制器50通过蓝牙模块与交互软件系统通信，交互软件系统会实时发送左眼和右眼需要显示的晶体结构场景给控制器，控制器控制左右眼视窗实时显示相应的场景。当使用者改变头部位置时，位置传感器会将改变位置的位移、方向、转动角度并通过USB协议实时发动给控制器。控制器会按三个位置传感器的位置计算其质心的位移、方向和转动角度，并通过蓝牙发送给 交互软件系统。
位置传感器内置一个微电子机械系统(MEMS)的六轴惯性传感器，位置传感器主要由三个轴加速度传感器及三个轴的陀螺仪组成。MEMS惯性传感器可以精确的对物理运动包括线性位移和角度旋转做出反应，并将这种反应转换成电信号，通过电子电路进行放大和处理。当使用者移动头部的时候，传感器会向控制器实时反馈移动的方向、位移和转动角度。本发明的位置传感器设置有3个，通过3个位置传感器来校准空间位置的姿态。左右眼视窗分别由一块向内的显示屏构成。视窗中间被头盔隔开，保证每个眼睛只能看到对应视窗显示的内容。
VR(Virtual Reality)技术即虚拟现实技术其原理简单来说就是让左眼和右眼显示从各自位置出发的视野角度，模拟真实人眼看世界的情况，欺骗大脑产生沉浸感。可以将整个场景想象成一个虚拟的三维空间(比如一个屋子)，空间中使用者初始面对的方向是正前方(比如一进门的正前方)。空间的正中央悬浮着一个立体的晶体结构。空间的左手方向和右手方向都悬浮着可交互的操作按钮99。
VR技术显示原理：人看周围的世界时，由于两只眼睛的位置不同，得到的图像略有不同，这些图像在脑子里融合起来，就形成了一个关于周围世界的整体景象，这个景象中包括了距离远近的信息。当然，距离信息也可以通过其他方法获得，例如眼睛焦距的远近、物体大小的比较等。在VR系统中，双目立体视觉起了很大作用。用户的两只眼睛看到的不同图像是分别产生的，显示在不同的显示器上。有的系统采用单个显示器，但用户带上特殊的眼镜后，一只眼睛只能看到奇数帧图像，另一只眼睛只能看到偶数帧图像，奇、偶帧之间的不同也就是视差就产生了立体感。
用户(头、眼)的跟踪：在人造环境中，每个物体相对于系统的坐标系都有一个位置与姿态，而用户也是如此。用户看到的景象是由用户的位置和头(眼)的方向来确定的。跟踪头部运动的虚拟现实头套：在传统的计算机图形技术中，视场的改变是通过鼠标或键盘来实现的，用户的视觉系统和运动感知系统是分离的，而利用头部跟踪来改变图像的视角，用户的视觉系统和运动感知系统之间就可以联系起来，感觉更逼真。另一个优点是，用户不仅可以通过双目立体视觉去认识环境，而且可以通过头部的运动去观察环境。
进一步，本实施例的主控单元包括：正前视野显示模块、视野改变模块、侧视野显示模块。正前视野显示模块：接收晶体显示指令，则控制在正前视野显示晶体结构97并控制在视野中显示交互准星95；视野改变模块：若位移传感器检测到位移或转动，根据位移或转动控制改变视野的方向及位置；侧视野显示模块：若检测到向侧部转动，根据转动控制改变视野显示侧视野并显示操作按钮，控制交互准星显示，检测位移或转动调整，根据位移或转动控制调整不同操作按钮99与交互准星95的相对位置以选择不同的操作按钮99进行操作。
本实施例的侧视野包括：左视野、右视野。使用本实施例的VR头盔，使用者实际看到 的是一个连续的虚拟空间。可以理解为使用者进入了一个房间，当转动头部和前后移动可以看到连续的内容，但只能看到视野区域中的内容(人眼的视野应该有105度左右，面朝一个方向就看不到背后的内容)。正左视野、正前视野、正右视野分别为使用者在面朝左、正前、右的视野示意图。各视野在左、右视窗的显示分别为模拟人左、右眼由于位置差异引起的视野差异。由于人眼的视觉特点，这样的显示会让使用者有一种沉浸式的体验，感觉看到自己处在一个立体的空间中。
本实施例的交互准星始终保持在视野的正中心，无论头朝向哪里，走到哪里，都能看到交互准星在的正前面中心。当用户头部转向左边是，看到的是虚拟空间左面视野里的按钮，这时可以操作任一一个交互球完成操作，头部转向右边也是一样。系统的主控控制是在交互软件中，交互软件可以安装在电脑或手机上。交互软件通过头盔传来的位置和姿态信息，判断当前使用者的朝向，然后按VR的原理计算左眼和右眼视野中的图像内容。然后分别显示在左右视窗的显示器上。比如，使用者如果从正前方向左转45度，那么他就可以看到左前方视野，这是在视野的右端(之前的正前视野)是一部分晶体结构，在视野的左端是左侧的按钮。如果使用者继续向左转，他会看到按钮持续移向视野的中间，直到他完全转向左面(90度)，则会看到按钮在视野的正中。
本实施例的VR头盔上有三个位置传感器，这三个位置传感器在空间形成一个三角形，系统计算这个三角形的质心的位移、以及通过三角形质心且垂直与三角形所在平面的轴的方向和转动角度。VR技术显示的是一个虚拟的3D空间，左右眼视窗模拟显示的是从真实人的左右眼看到的视野内容，这两个内容会因为人眼的间距而有一些差异。所以，系统会按晶体的三维结构构建起在虚拟立体3D空间中的场景，然后根据左、右眼的位置，确定场景的视角和视野，完成显示图像渲染，并显示在左、右眼视窗上。
VR沉浸式全空间的左视野和右视野都有操作按钮，初始条件下正前视野是晶体的3D空间结构。在使用的时候，使用者通过转动头部和移动头部的位置，改变视野的方向和自己在沉浸式空间所处的位置。
视野正中心有一个交互准星，准星始终保持在视野的正中心，当准星落在可操作的元素(包括操作按钮，晶体内的原子和晶胞的顶点)上时，对应元素会高亮显示。这时使用者可以通过点击交互球上的按钮对该元素进行操作。
本实施例的操作按钮99包括：选择按钮、晶体调整按钮、信息显示/关闭按钮、氢键显示/关闭按钮、保存按钮。优选的，本实施例的选择按钮、晶体调整按钮、信息显示/关闭按钮、氢键显示/关闭按钮、保存按钮设置在左视野中。
进一步，本实施例的主控单元还包括：选择模块、晶体调整模块、信息显示/关闭模块、氢键显示/关闭模块、保存模块。
选择模块：根据位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若 调整到设定的相应位置，若接收到开关指令，控制选择按钮处于激活状态，根据位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位置，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到交互准星相对位移到晶体的原子或晶胞顶点位置，则控制相应的原子或晶胞顶点处于选择状态，若接收到锁定指令，控制选择的元素进行映射锁定，若选择的元素进行映射锁定后，若检测到交互准星再次移动到选择按钮相应位置，接收到开关指令，则控制选择按钮处于非激活状态。
具体的，使用者将交互准星移动到选择按钮上，点击交互球上的开关，选择按钮将处于激活状态，这时可以开始选择晶体内的原子或晶胞的顶点。使用者可以将交互准星对准需要选择的原子或晶胞的顶点，如果需要选择的元素被遮挡，则可以通过移动头部的位置或旋转晶体结构将遮挡移除。对准元素后，将交互球开关锁定，完成选择元素与交互球的映射锁定。将准星再次移动到选择按钮上，点击交互球上的开关，选择按钮将处于非激活状态，这时将无法选择晶体内的原子或晶胞的顶点。
晶体调整模块：根据位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到开关指令，晶体调整按钮处于激活状态，若检测到旋转或缩放或移动指令则控制旋转或缩放或移动晶体结构，若检测到保持指令，则控制对晶体进行映射锁定。
具体的，使用者将交互准星移动到晶体调整按钮上，点击交互球上的开关，晶体调整按钮将处于激活状态，这时可以旋转、缩放和移动晶体结构。这时调整晶体结构不会改变晶体内分子、分子之间、以及分子跟晶胞的相对位置。在这个状态下，使用者可以通过将任一交互球的开关设置为保持状态，将整个晶体结构与交互球映射锁定，这时可以通过旋转或移动交互球，来旋转和移动晶体结构在沉浸式空间中的姿态和位置。在这个状态下，使用者可以通过将两个交互球的开关设置为保持状态，然后通过改变两个交互球之间的相对位置，缩放晶体结构。两个交互球之间距离变大时，晶体结构会等比例放大，两个交互球之间距离变小时，晶体结构会等比例缩小。
信息显示/关闭模块：根据位移传感器检测到的位移或转动调整信息显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，接收到开关指令，若信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失。
具体的，使用者将交互准星移动到信息显示/关闭按钮上，点击交互球上的开关，信息显示/关闭按钮将在显示和关闭状态之间切换，初始状态时信息关闭状态。当按钮状态为信息显示状态时，晶体中每个原子上会出现原子的名称、编号和元素符号。状态为关闭时这些信息消失。
氢键显示/关闭模块：根据位移传感器检测到的位移或转动调整氢键显示/关闭按钮与交互 准星的相对位置，若调整到设定相应位置，若接收到开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失。
具体的，使用者将交互准星移动到氢键显示/关闭按钮上，点击交互球上的开关，氢键显示/关闭按钮将在显示和关闭状态之间切换，初始状态时氢键为关闭状态。当按钮状态为氢键显示状态时，晶体中两个可以形成氢键的原子之间会显示虚线的连接。状态为关闭时这些信息消失。
保存模块：根据位移传感器检测到的位移或转动调整保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到开关指令，则控制将当前晶体结构进行保存。
具体的，使用者将交互准星移动到保存按钮上，点击交互球上的开关，系统将会把当前的晶体结构保存为CIF文件。操作按钮还包括：晶体密度按钮、晶体能量按钮、晶体异常按钮、晶体加压按钮、晶体微扰按钮。
本实施例的主控单元还包括：晶体密度模块。晶体密度模块：根据位移传感器检测到的位移或转动调整晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，若接收到开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则受控将计算的当前晶体结构的密度显示，若检测到当前晶体结构改变则受控将重新计算当前晶体的密度更新显示。
具体的，使用者将交互准星移动到晶体密度按钮上，点击交互球上的开关，按钮将在实时计算密度并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算密度并显示时，系统会计算出当前晶体结构的密度，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的密度，并更新显示。
本实施例的主控单元还包括：晶体能量模块。晶体能量模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则受控将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量更新显示。具体的，使用者将交互准星移动到晶体能量按钮上，点击交互球上的开关，晶体能量按钮将在实时计算能量并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算能量并显示时，系统会计算出当前晶体结构的能量，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的能量，并更新显示。系统支持用力场方法、半经验方法、高精度量化方法计算晶体的能量。常用的力场计算工具有Amber、charmm等，半经验等计算工具有DFTB、Dmacrys，高精度量化方法的计算工具 有VASP，Crystal09等。
本实施例的主控单元还包括：晶体异常模块。晶体异常模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则受控将晶体异常判断结果显示或标识。具体的，使用者将交互准星移动到晶体异常按钮上，点击交互球上的开关，按钮将在实时判断晶体结构异常并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时判断晶体结构异常并显示时，系统会按化学规则合理性判断当前的晶体结构，具体规则如下：合理判断的化学规则是1.同一分子内的两个原子之间的距离和键角等于该分子初始输入的距离和键角。2.不同分子的两个原子之间的距离不小于范德华半径。晶体的密度区间设置方法如下：1.对每个非对称单元的分子，随机选一个原子为原点，根据分子中各原子间的键长和键角计算每个原子相对与原点的坐标。其中可转动柔性角根据输入参数中的值确定。2.用每个原子的质量和每个原子的位置计算该分子在空间中的密度d。3.以[a*d,b*d]设置晶体的密度区间，其中a，b可根据用户的需要和经验预先设置。
设置的原则和原理是在化学上原子之间的距离和密度符合这样的规律。判断合理性的过程是这样的：1.首先计算同一分子内原子之间的距离、键角的标准值，分子间两原子之间的最小值，和密度区间。2.对每一个生成的虚拟晶体结构，计算同一分子内原子之间的距离、键角，分子间两原子之间的距离和密度。3.跟步骤1中的值逐一比较，如果符合则判断晶体是合理的，如果有一条数据不符合，则判断晶体是不合理的。如果晶体结构的密度超出了设定区间，整个晶体结构显示会高亮变红，并在视野中有文字提示使用者晶体密度超出区间。如果晶体结构中如果有原子之间的距离或角度不符合规则，对应的原子和之间的键连会高亮变红，并在视野中有文字提示使用者结构出现异常。
本实施例的主控单元还包括：晶体加压模块。晶体加压模块：根据位移传感器检测到的位移或转动调整晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，受控将计算的当前压力下的晶体结构进行更新显示。具体的，使用者将交互准星移动到晶体加压按钮上，点击交互球上的开关，晶体加压按钮将在晶体加压模式和常规模式之间切换，初始为常规模式。当按钮为晶体加压模式时，使用者直接可以通过改变交互球之间的距离来对晶体进行压力调节。当交互球之间距离变大时，晶体受到的压力线性变小，当交互球之间的距离变小时，晶体受到的压力线性变大。当晶体压力改变时，系统会用力场按标准的计算化学方法计算当前压力下的晶体结构，并实时更新晶体结构的显示。
本实施例的主控单元还包括：晶体微扰模块。晶体微扰模块：根据位移传感器检测到的 位移或转动调整晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体微扰按钮晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则受控将在设定范围内随机变动的晶体可变自由度的变化结果进行显示，若接收到暂停随机微扰指令则显示此时的晶体结构。具体的，使用者将交互准星移动到晶体微扰按钮上，点击交互球上的开关，按钮将在晶体微扰模式和常规模式之间切换，初始为常规模式。当按钮为晶体微扰模式时，晶体的可变自由度(晶胞的边长、角度、晶体内每个分子的质心位置、分子朝向、分子内的柔性角)会在当前值的一定范围内随机变动，系统设置的默认范围是当前值的正负3％，使用者可以根据需要设置这个范围。系统会实时将变化的结果显示在视野中，当使用者将视野移动到晶体结构方向时，会看到一个实时处于微小变化的晶体结构。使用者可以通过同时按下两个交互球的按钮暂停随机微扰，这样可以观察这一时刻的晶体结构。
如图3至图5所示，本发明一实施例的手持式晶体交互设备：控制器20、与控制器20连接的交互球40。
进一步，本实施例的交互球40包括：分隔设置的气压腔42与放置腔44。
本实施例的气压腔42为受力发生形变而改变腔内压力的弹性腔。优选的，本实施例的气压腔由弹性橡胶材料制成。
进一步，本实施例气压腔42中设置有检测该气压腔42的气压变化以识别是否握住交互球或握球力度、并与数据处理单元通信连接的气压传感器46。本实施例放置腔44为刚性腔。本实施例放置腔44中设置有微电子机械系统、及与微电子机械系统通信并将接收处理后的数据传输给控制器的数据处理单元。
进一步，本实施例的交互球40的球体上还设置有：与控制器20通信连接、并通过映射锁定以锁定虚拟晶体中的位置的锁定控制开关48。锁定控制开关48默认为长关状态、接收到按压超过设定时间为长开状态以控制对晶体中的位置进行锁定，若再按下超过设定时间则回到长关状态，若接收到按压未达到设定锁定时间则控制进行快速点击指令操作。
微电子机械系统包括：检测交互球线性位移和旋转角度的六轴惯性传感器。微电子机械系统(MEMS)的六轴惯性传感器主要由三个轴加速度传感器及三个轴的陀螺仪组成。可以精确的对物理运动包括线性位移和角度旋转做出反应，并将这种反应转换成电信号，通过电子电路进行放大和处理。当使用者移动交互球的时候，传感器会向控制器实时反馈移动的方向、位移和转动角度。
进一步，本实施例的交互球40与控制器20通过固定带60连接并在固定带中内置通信线进行通信。本实施例的控制器20中设置有与交互球40通信连接的第一通信模块。优选的，本实施例的第一通信模块采用USB模块。
进一步，本实施例的控制器20还包括：主控单元、与主控单元连接的存储器、进行供电 的电源模块、及与主控单元连接并受控以与外部设备通信连接以将数据上传的第二通信模块。优选的，第二通信模块采用蓝牙模块以与外界或外部设备进行无线通信。电源模块可以采用电池进行实现。控制器20实时将交互球40的数据信号通过蓝牙模块给交互软件系统。同时，存储器会储存交互球40数据，供研发调试用。
本发明一实施例的手持式晶体交互设备100包括：第一晶体交互设备、第二交互设备。可以分别通过左右手进行控制。每个手持式晶体交互设备分别由一个控制器20和一个交互球40构成。控制器20和交互球40之间有固定带60相连接。在固定带60中有基于USB协议的通信线路连接交互球40和控制器20的系统。右手设备与左手设备在外观上是一致的。第一晶体交互设备、第二交互设备只为区别说明，不做限制之用。第一晶体交互设备既可以通过左手进行操作，也可以通过右手进行操作。第二晶体交互设备既可以通过左手进行操作，也可以通过右手进行操作。
本实施例的交互球40由弹性橡胶材料制成，将球内腔体分为两部分，一个是气压腔42，一个是放置腔44。气压腔42是一个空腔，里面填充空气，当使用者用不同力度握住交互球的时候，会改变气压腔42内的压力。气压腔42内壁上有一个气压传感器46，当气压腔42内压力改变时，气压传感器46会实时获取气压改变的数据，从而识别使用者是否握住了交互球40，以及感知使用者握球的实际力度。放置腔44是一个刚性的腔体，该腔体在使用者握球时不会发生形变。放置腔44内置微电子机械系统和数据处理单元如数据处理芯片。气压传感器46也通过线路与数据处理单元相连。数据处理单元通过USB协议将各传感器的数据发送给控制器20。
交互球40内置微电子机械系统(MEMS)的六轴惯性传感器，六轴惯性传感器主要由三个轴加速度传感器及三个轴的陀螺仪组成。MEMS惯性传感器可以精确的对物理运动包括线性位移和角度旋转做出反应，并将这种反应转换成电信号，通过电子电路进行放大和处理。当使用者移动交互球40的时候，六轴惯性传感器会向控制器20实时反馈移动的方向、位移和转动角度。
交互球40上的锁定控制开关48，开关支持3种状态：长关、长开、保持。锁定控制开关48默认是长关状态，使用者通过按下锁定控制开关48超过设定时间如超过0.7秒并松开，使锁定控制开关48处于长开状态，如果再次按下超过设定时间如超过0.7秒并松开，锁定控制开关48回到长关状态。在任何状态下，使用者可以通过持续按住锁定控制开关48，让其处于保持状态。这时如果松开锁定控制开关48，锁定控制开关48将回到之前的状态。锁定控制开关48还支持快速点击操作，快速按下锁定控制开关48并松开，按压锁定控制开关48持续时间未达到设定时间如持续时间小于0.7秒，锁定控制开关48的状态不会改变，同时会向控制器20发送一个快速点击操作的信号如开关信号。
每个交互球40可以映射锁定到晶体中的每个原子(同一时刻只能映射锁定到其中的一 个)。也可以映射锁定到晶胞的顶点。当使用者双手都佩戴交互球的时候，就可以通过映射锁定到其中两个原子或顶点，然后通过旋转和改变交互球的位置来实时与虚拟晶体交互。使用者握住交互球40时，球内的气压会改变，越用力，球内的气压越大。交互球40依靠内部的气压传感器46感知气压变化的程度。气压传感器46利用MEMS技术在单晶硅片上加工出真空腔体和惠斯登电桥，惠斯登电桥桥臂两端的输出电压与施加的压力成正比，经过温度补偿和校准后具有体积小，精度高，响应速度快，不受温度变化影响的特点。输出方式可为模拟电压输出和数字信号输出两种。
在使用前，将交互球40静置，校准非握球时的标准气压。当使用者用不同力度握球时，气压传感器46会将实时的气压转换成电信号，系统通过判断当前气压与标准气压的变化值，来得到握球的相对力度变化。检测是否握住交互球40，以及握球力度是为了防止在非使用的情况下的误操作。如当交互球40开启的时候放在桌子上，球的滚动可能会导致误操作。加入了握球和握球力度检测后，就可以设定一个力度阀值，检测的力度(气压)低于这个阀值时，交互球40的移动或旋转不会起作用。这样就避免了误操作的问题。因为不同使用者的握力不同，使用者可以在系统中调节这个阀值，以适应不同的使用情况。
本发明一实施例的晶体交互系统，包括：构建晶体模型模块、交互模块、系统选择模块。本实施例的构建晶体模型模块：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型。具体的，从CIF文件读入晶体数据，构建晶体结构。交互软件系统支持输入CIF格式的晶体文件。系统通过读取CIF格式中的晶胞参数，晶体内各分子中原子坐标的位置和空间群信息，构建虚拟的晶体3D模型。
本实施例的控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星。
交互界面是一个连续的VR沉浸式的全空间。使用者在每一时刻能看见的是当前面对方向的视野区域。使用者转动头部，改变面对方向的时候，交互系统会根据头盔惯性传感器传回的方向改变数据实时改变当前视野区域的渲染。交互界面正左、正前、正右空间的视野区域如图2的(a)、(b)、(c)所示。
VR沉浸式全空间的左视野和右视野都有操作按钮，初始条件下正前视野是晶体的3D空间结构。在使用的时候，使用者通过转动头部和移动头部的位置，改变视野的方向和自己在沉浸式空间所处的位置。视野正中心有一个交互准星，准星始终保持在视野的正中心，当准星落在可操作的元素(包括操作按钮，晶体内的原子和晶胞的顶点)上时，对应元素会高亮显示。这时使用者可以通过点击交互球上的按钮对该元素进行操作。
本实施例的系统选择模块：根据VR头盔的位移传感器检测到的位移或转动调整选择按 钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态。
具体的，使用者将交互准星移动到选择按钮上，点击交互球上的开关，选择按钮将处于激活状态，这时可以开始选择晶体内的原子或晶胞的顶点。使用者可以将交互准星对准需要选择的原子或晶胞的顶点，如果需要选择的元素被遮挡，则可以通过移动头部的位置或旋转晶体结构将遮挡移除。对准元素后，将交互球开关锁定，完成选择元素与交互球的映射锁定。将准星再次移动到选择按钮上，点击交互球上的开关，选择按钮将处于非激活状态，这时将无法选择晶体内的原子或晶胞的顶点。
本实施例的晶体交互系统，还包括：系统晶体调整模块。本实施例的系统晶体调整模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野如左视野或正左视野显示的晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定。
具体的，使用者将交互准星移动到晶体调整按钮上，点击交互球上的开关，晶体调整按钮将处于激活状态，这时可以旋转、缩放和移动晶体结构。这时调整晶体结构不会改变晶体内分子、分子之间、以及分子跟晶胞的相对位置。在这个状态下，使用者可以通过将任一交互球的开关设置为保持状态，将整个晶体结构与交互球映射锁定，这时可以通过旋转或移动交互球，来旋转和移动晶体结构在沉浸式空间中的姿态和位置。在这个状态下，使用者可以通过将两个交互球的开关设置为保持状态，然后通过改变两个交互球之间的相对位置，缩放晶体结构。两个交互球之间距离变大时，晶体结构会等比例放大，两个交互球之间距离变小时，晶体结构会等比例缩小。
本实施例的晶体交互系统，还包括：系统信息显示/关闭模块。本实施例的系统信息显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动控制调整VR头盔的侧视野如左视野或正左视野中的信息显示/关闭按钮与交互准星的相对位置，若调整到设定的相应位置，接收到交互球的开关指令，若VR头盔的侧视野中的信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显 示/关闭按钮为关闭状态则控制显示信息消失。
具体的，使用者将交互准星移动到信息显示/关闭按钮上，点击交互球上的开关，信息显示/关闭按钮将在显示和关闭状态之间切换，初始状态时信息关闭状态。当按钮状态为信息显示状态时，晶体中每个原子上会出现原子的名称、编号和元素符号。状态为关闭时这些信息消失。
本实施例的晶体交互系统，还包括：系统氢键显示/关闭模块。本实施例的系统氢键显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的氢键显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失。
具体的，使用者将交互准星移动到氢键显示/关闭按钮上，点击交互球上的开关，氢键显示/关闭按钮将在显示和关闭状态之间切换，初始状态时氢键为关闭状态。当按钮状态为氢键显示状态时，晶体中两个可以形成氢键的原子之间会显示虚线的连接。状态为关闭时这些信息消失。
本实施例的晶体交互系统，还包括：系统保存模块。本实施例的系统保存模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，则控制将当前晶体结构进行保存。具体的，使用者将交互准星移动到保存按钮上，点击交互球上的开关，系统将会把当前的晶体结构保存为CIF文件。
进一步，本实施例的系统晶体调整模块中，检测到交互球的保持指令，若检测到第一交互球与第二交互球的相对位置改变则控制VR头盔显示视野中的晶体进行缩放，若检测到第一交互球与第二交互球之间的距离变大，则控制VR头盔的显示视野中的晶体等比例放大；若检测到第一交互球与第二交互球之间的距离变小，则控制VR头盔的显示视野中的晶体等比例缩小；检测到交互球旋转或移动，则控制根据交互球旋转或移动控制旋转或移动VR头盔显示视野中的晶体在沉浸式空间中的姿态和位置。
本实施例的晶体交互系统，还包括：系统晶体密度模块。本实施例的系统晶体密度模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔侧视野中显示的晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，接收到交互球的开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则控制计算当前晶体的密度并将计算的密度进行显示，若检测到当前晶体结构改变则控制重新计算并将计算的密度更新显示。
具体的，使用者将交互准星移动到晶体密度按钮上，点击交互球上的开关，按钮将在实时计算密度并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算密 度并显示时，系统会计算出当前晶体结构的密度，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的密度，并更新显示。
本实施例的晶体交互系统，还包括：系统晶体能量模块。本实施例的系统晶体能量模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的侧视野中的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则控制计算当前晶体的能量并控制在VR头盔的视野中将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量在VR头盔视野中进行更新显示。
具体的，使用者将交互准星移动到晶体能量按钮上，点击交互球上的开关，晶体能量按钮将在实时计算能量并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算能量并显示时，系统会计算出当前晶体结构的能量，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的能量，并更新显示。系统支持用力场方法、半经验方法、高精度量化方法计算晶体的能量。常用的力场计算工具有Amber、charmm等，半经验等计算工具有DFTB、Dmacrys，高精度量化方法的计算工具有VASP，Crystal09等。
本实施例的晶体交互系统，还包括：系统晶体异常模块。本实施例的系统晶体异常模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则控制将晶体异常判断结果在VR头盔视野中进行显示或标识；
进一步，本实施例的晶体异常模块还包括：根据是否符合化学规则，是否在设定密度区间范围内进行异常判断，若晶体结构的密度超过设定区间则整个晶体结构突出显示或在VR头盔的视野中进行提示说明，若晶体中有原子之间的距离或角度不符合化学规则，则对应的原子之间的键进行突出显示或在VR头盔的视野中进行提示说明的一种或多种。
具体的，使用者将交互准星移动到晶体异常按钮上，点击交互球上的开关，按钮将在实时判断晶体结构异常并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时判断晶体结构异常并显示时，系统会按化学规则合理性判断当前的晶体结构，具体规则如下：
合理判断的化学规则是1.同一分子内的两个原子之间的距离和键角等于该分子初始输入的距离和键角。2.不同分子的两个原子之间的距离不小于范德华半径。晶体的密度区间设置方法如下：1.对每个非对称单元的分子，随机选一个原子为原点，根据分子中各原子间的键长和键角计算每个原子相对与原点的坐标。其中可转动柔性角根据输入参数中的值确定。 2.用每个原子的质量和每个原子的位置计算该分子在空间中的密度d。3.以[a*d,b*d]设置晶体的密度区间，其中a，b可根据用户的需要和经验预先设置。
设置的原则和原理是在化学上原子之间的距离和密度符合这样的规律。判断合理性的过程是这样的：1.首先计算同一分子内原子之间的距离、键角的标准值，分子间两原子之间的最小值，和密度区间。2.对每一个生成的虚拟晶体结构，计算同一分子内原子之间的距离、键角，分子间两原子之间的距离和密度。3.跟步骤1中的值逐一比较，如果符合则判断晶体是合理的，如果有一条数据不符合，则判断晶体是不合理的。
如果晶体结构的密度超出了设定区间，整个晶体结构显示会高亮变红，并在视野中有文字提示使用者晶体密度超出区间。如果晶体结构中如果有原子之间的距离或角度不符合规则，对应的原子和之间的键连会高亮变红，并在视野中有文字提示使用者结构出现异常。
本实施例的晶体交互系统，还包括：系统晶体加压模块。本实施例的系统晶体加压模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，控制计算当前压力下的晶体结构并将计算的当前压力下的晶体结构在VR头盔视野中进行更新显示。
进一步，系统晶体加压模块还包括：当进入加压模式，根据检测到的第一交互球与第二交互球之间的距离对晶体进行压力调节，检测到第一交互球与第二交互球之间的距离变大时，晶体受到的压力线性变小；当检测到第一交互球与第二交互球之间的距离变小时，晶体受到的压力线性变大；控制计算当前压力下的晶体结构，并控制VR头盔更新晶体结构进行显示。具体的，使用者将交互准星移动到晶体加压按钮上，点击交互球上的开关，晶体加压按钮将在晶体加压模式和常规模式之间切换，初始为常规模式。当按钮为晶体加压模式时，使用者直接可以通过改变交互球之间的距离来对晶体进行压力调节。当交互球之间距离变大时，晶体受到的压力线性变小，当交互球之间的距离变小时，晶体受到的压力线性变大。当晶体压力改变时，系统会用力场按标准的计算化学方法计算当前压力下的晶体结构，并实时更新晶体结构的显示。
本实施例的晶体交互系统，还包括：系统晶体微扰模块。本实施例的系统晶体微扰模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体微扰按钮于晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则控制在设定范围内随机变动晶体的可变自由度参数并控制将变化结果在VR头盔视野中进行更新显示。
进一步，系统晶体微扰模块还包括：当进入晶体微扰模式，控制将变化结果显示在视野 中，当视野移动到晶体结构方向时，控制显示处于变化中的晶体结构，当接收到第一交互球与第二交互球的暂停指令则则显示此时的晶体结构。
具体的，使用者将交互准星移动到晶体微扰按钮上，点击交互球上的开关，按钮将在晶体微扰模式和常规模式之间切换，初始为常规模式。当按钮为晶体微扰模式时，晶体的可变自由度(晶胞的边长、角度、晶体内每个分子的质心位置、分子朝向、分子内的柔性角)会在当前值的一定范围内随机变动，系统设置的默认范围是当前值的正负3％，使用者可以根据需要设置这个范围。系统会实时将变化的结果显示在视野中，当使用者将视野移动到晶体结构方向时，会看到一个实时处于微小变化的晶体结构。使用者可以通过同时按下两个交互球的按钮暂停随机微扰，这样可以观察这一时刻的晶体结构。
本发明一实施例的晶体交互方法，包括：构建晶体模型：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型；交互：控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星；系统选择：根据VR头盔的位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态；
系统晶体调整：根据VR头盔上的位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定。
本实施例的系统选择步骤，具体的，使用者将交互准星移动到选择按钮上，点击交互球上的开关，选择按钮将处于激活状态，这时可以开始选择晶体内的原子或晶胞的顶点。使用者可以将交互准星对准需要选择的原子或晶胞的顶点，如果需要选择的元素被遮挡，则可以通过移动头部的位置或旋转晶体结构将遮挡移除。对准元素后，将交互球开关锁定，完成选 择元素与交互球的映射锁定。将准星再次移动到选择按钮上，点击交互球上的开关，选择按钮将处于非激活状态，这时将无法选择晶体内的原子或晶胞的顶点。
本实施例的系统晶体调整步骤：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野如左视野或正左视野显示的晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定。
进一步，本实施例的系统晶体调整步骤中，检测到交互球的保持指令，若检测到第一交互球与第二交互球的相对位置改变则控制VR头盔显示视野中的晶体进行缩放，若检测到第一交互球与第二交互球之间的距离变大，则控制VR头盔的显示视野中的晶体等比例放大；若检测到第一交互球与第二交互球之间的距离变小，则控制VR头盔的显示视野中的晶体等比例缩小；检测到交互球旋转或移动，则控制根据交互球旋转或移动控制旋转或移动VR头盔显示视野中的晶体在沉浸式空间中的姿态和位置。
具体的，使用者将交互准星移动到晶体调整按钮上，点击交互球上的开关，晶体调整按钮将处于激活状态，这时可以旋转、缩放和移动晶体结构。这时调整晶体结构不会改变晶体内分子、分子之间、以及分子跟晶胞的相对位置。在这个状态下，使用者可以通过将任一交互球的开关设置为保持状态，将整个晶体结构与交互球映射锁定，这时可以通过旋转或移动交互球，来旋转和移动晶体结构在沉浸式空间中的姿态和位置。在这个状态下，使用者可以通过将两个交互球的开关设置为保持状态，然后通过改变两个交互球之间的相对位置，缩放晶体结构。两个交互球之间距离变大时，晶体结构会等比例放大，两个交互球之间距离变小时，晶体结构会等比例缩小。
本实施例的晶体交互方法，还包括：系统信息显示/关闭。本实施例的系统信息显示/关闭步骤：根据VR头盔上的位移传感器检测到的位移或转动控制调整VR头盔的侧视野如左视野或正左视野中的信息显示/关闭按钮与交互准星的相对位置，若调整到设定的相应位置，接收到交互球的开关指令，若VR头盔的侧视野中的信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失。具体的，使用者将交互准星移动到信息显示/关闭按钮上，点击交互球上的开关，信息显示/关闭按钮将在显示和关闭状态之间切换，初始状态时信息关闭状态。当按钮状态为信息显示状态时，晶体中每个原子上会出现原子的名称、编号和元素符号。状态为关闭时这些信息消失。
本实施例的晶体交互方法，还包括：系统氢键显示/关闭。本实施例的系统氢键显示/关闭步骤：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的氢键显 示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失。
具体的，使用者将交互准星移动到氢键显示/关闭按钮上，点击交互球上的开关，氢键显示/关闭按钮将在显示和关闭状态之间切换，初始状态时氢键为关闭状态。当按钮状态为氢键显示状态时，晶体中两个可以形成氢键的原子之间会显示虚线的连接。状态为关闭时这些信息消失。
本实施例的晶体交互方法，还包括：系统保存。本实施例的系统保存步骤：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，则控制将当前晶体结构进行保存。具体的，使用者将交互准星移动到保存按钮上，点击交互球上的开关，系统会把当前的晶体结构保存为CIF文件。
本实施例的晶体交互方法，还包括：系统晶体密度计算。本实施例的系统晶体密度计算步骤：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔侧视野中显示的晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，接收到交互球的开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则控制计算当前晶体的密度并将计算的密度进行显示，若检测到当前晶体结构改变则控制重新计算并将计算的密度更新显示。具体的，使用者将交互准星移动到晶体密度按钮上，点击交互球上的开关，按钮将在实时计算密度并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算密度并显示时，系统会计算出当前晶体结构的密度，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的密度，并更新显示。
本实施例的晶体交互方法，还包括：系统晶体能量计算。本实施例的系统晶体能量计算步骤：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的侧视野中的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则控制计算当前晶体的能量并控制在VR头盔的视野中将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量在VR头盔视野中进行更新显示。
具体的，使用者将交互准星移动到晶体能量按钮上，点击交互球上的开关，晶体能量按钮将在实时计算能量并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时计算能量并显示时，系统会计算出当前晶体结构的能量，并显示在晶体结构所在视野的上方。当使用者改变晶体结构时(包括调整晶胞的大小、改变晶体中分子内或分子之间的距离、朝向、键角)，系统会重新计算晶体结构的能量，并更新显示。系统支持用力场方法、半经验 方法、高精度量化方法计算晶体的能量。常用的力场计算工具有Amber、charmm等，半经验等计算工具有DFTB、Dmacrys，高精度量化方法的计算工具有VASP，Crystal09等。
本实施例的晶体交互方法，还包括：系统晶体异常指示。本实施例的系统晶体异常指示步骤：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则控制将晶体异常判断结果在VR头盔视野中进行显示或标识；
进一步，本实施例的晶体异常指示步骤还包括：根据是否符合化学规则，是否在设定密度区间范围内进行异常判断，若晶体结构的密度超过设定区间则整个晶体结构突出显示或在VR头盔的视野中进行提示说明，若晶体中有原子之间的距离或角度不符合化学规则，则对应的原子之间的键进行突出显示或在VR头盔的视野中进行提示说明的一种或多种。
具体的，使用者将交互准星移动到晶体异常按钮上，点击交互球上的开关，按钮将在实时判断晶体结构异常并显示状态和关闭状态间切换，初始状态为关闭状态。当按钮状态为实时判断晶体结构异常并显示时，系统会按化学规则合理性判断当前的晶体结构，具体规则如下：
合理判断的化学规则是1.同一分子内的两个原子之间的距离和键角等于该分子初始输入的距离和键角。2.不同分子的两个原子之间的距离不小于范德华半径。晶体的密度区间设置方法如下：1.对每个非对称单元的分子，随机选一个原子为原点，根据分子中各原子间的键长和键角计算每个原子相对与原点的坐标。其中可转动柔性角根据输入参数中的值确定。2.用每个原子的质量和每个原子的位置计算该分子在空间中的密度d。3.以[a*d,b*d]设置晶体的密度区间，其中a，b可根据用户的需要和经验预先设置。
设置的原则和原理是在化学上原子之间的距离和密度符合这样的规律。判断合理性的过程是这样的：1.首先计算同一分子内原子之间的距离、键角的标准值，分子间两原子之间的最小值，和密度区间。2.对每一个生成的虚拟晶体结构，计算同一分子内原子之间的距离、键角，分子间两原子之间的距离和密度。3.跟步骤1中的值逐一比较，如果符合则判断晶体是合理的，如果有一条数据不符合，则判断晶体是不合理的。
如果晶体结构的密度超出了设定区间，整个晶体结构显示会高亮变红，并在视野中有文字提示使用者晶体密度超出区间。如果晶体结构中如果有原子之间的距离或角度不符合规则，对应的原子和之间的键连会高亮变红，并在视野中有文字提示使用者结构出现异常。
本实施例的晶体交互方法，还包括：系统晶体加压。本实施例的系统晶体加压步骤：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节 指令，根据调节指令对晶体进行压力调节，若晶体压力改变，控制计算当前压力下的晶体结构并将计算的当前压力下的晶体结构在VR头盔视野中进行更新显示。
进一步，系统晶体加压步骤还包括：当进入加压模式，根据检测到的第一交互球与第二交互球之间的距离对晶体进行压力调节，检测到第一交互球与第二交互球之间的距离变大时，晶体受到的压力线性变小；当检测到第一交互球与第二交互球之间的距离变小时，晶体受到的压力线性变大；控制计算当前压力下的晶体结构，并控制VR头盔更新晶体结构进行显示。具体的，使用者将交互准星移动到晶体加压按钮上，点击交互球上的开关，晶体加压按钮将在晶体加压模式和常规模式之间切换，初始为常规模式。当按钮为晶体加压模式时，使用者直接可以通过改变交互球之间的距离来对晶体进行压力调节。当交互球之间距离变大时，晶体受到的压力线性变小，当交互球之间的距离变小时，晶体受到的压力线性变大。当晶体压力改变时，系统会用力场按标准的计算化学方法计算当前压力下的晶体结构，并实时更新晶体结构的显示。
本实施例的晶体交互方法，还包括：系统晶体微扰。本实施例的系统晶体微扰步骤：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体微扰按钮于晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则控制在设定范围内随机变动晶体的可变自由度参数并控制将变化结果在VR头盔视野中进行更新显示。
进一步，系统晶体微扰步骤还包括：当进入晶体微扰模式，控制将变化结果显示在视野中，当视野移动到晶体结构方向时，控制显示处于变化中的晶体结构，当接收到第一交互球与第二交互球的暂停指令则则显示此时的晶体结构。
具体的，使用者将交互准星移动到晶体微扰按钮上，点击交互球上的开关，按钮将在晶体微扰模式和常规模式之间切换，初始为常规模式。当按钮为晶体微扰模式时，晶体的可变自由度(晶胞的边长、角度、晶体内每个分子的质心位置、分子朝向、分子内的柔性角)会在当前值的一定范围内随机变动，系统设置的默认范围是当前值的正负3％，使用者可以根据需要设置这个范围。系统会实时将变化的结果显示在视野中，当使用者将视野移动到晶体结构方向时，会看到一个实时处于微小变化的晶体结构。使用者可以通过同时按下两个交互球的按钮暂停随机微扰，这样可以观察这一时刻的晶体结构。
本实施例的锁定状态和非锁定状态切换，通过交互球40上的锁定控制开关48来实现。交互上用锁定控制开关48实现状态切换有很多种方法。可以采用一直按下开关，是锁定状态；如果松开开关，是非锁定状态。当然也可采用其他方式进行实现。
本发明结合了手持式的交互设备和虚拟现实技术，将之前通过鼠标和电脑屏幕与微观3D晶体结构交互的传统方式提升为沉浸式的、现实映射的、所见即所得的交互方式。这样使得 使用者可以非常直观的感知晶体结构的变化，像搭积木一样的优化晶体结构，大幅的提升了晶体研究的交互体验和研发效率。

Claims (10)

  1. 一种VR头盔，其特征在于，包括：头盔本体、设置在所述头盔本体中的控制器、设置在所述头盔本体上并与所述控制器通信连接且受控检测位移或方向或转动角度的位置传感器、设置在所述头盔本体上并与所述控制器通信连接且受控显示的视窗，所述视窗包括：受控模拟显示左眼场景的左眼视窗与受控模拟显示右眼场景的右眼视窗，所述控制器包括：主控单元、与所述主控单元连接的存储器、提供供电的电源模块、及与所述主控单元连接并受控与外部通信的通信模块，
    所述主控单元包括：
    正前视野显示模块：接收晶体显示指令，则控制在正前视野显示晶体结构并控制在视野中显示交互准星；
    视野改变模块：若位移传感器检测到位移或转动，根据位移或转动控制改变视野的方向及位置；
    侧视野显示模块：若检测到向侧部转动，根据转动控制改变视野显示侧视野并显示操作按钮，控制交互准星显示，检测位移或转动调整，根据位移或转动控制调整不同操作按钮与交互准星的相对位置以选择不同的操作按钮进行操作。
  2. 根据权利要求1所述的VR头盔，其特征在于，所述操作按钮包括：选择按钮、晶体调整按钮、信息显示/关闭按钮、氢键显示/关闭按钮、保存按钮；
    所述主控单元还包括：
    选择模块：根据位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制选择按钮处于激活状态，根据位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位置，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到交互准星相对位移到晶体的原子或晶胞顶点位置，则控制相应的原子或晶胞顶点处于选择状态，若接收到锁定指令，控制选择的元素进行映射锁定，若选择的元素进行映射锁定后，若检测到交互准星再次移动到选择按钮相应位置，接收到开关指令，则控制选择按钮处于非激活状态；
    晶体调整模块：根据位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到开关指令，晶体调整按钮处于激活状态，若检测到旋转或缩放或移动指令则控制旋转或缩放或移动晶体结构，若检测到保持指令，则控制对晶体进行映射锁定；
    信息显示/关闭模块：根据位移传感器检测到的位移或转动调整信息显示/关闭按钮与交互 准星的相对位置，若调整到设定相应位置，接收到开关指令，若信息显示/关闭按钮为显示状态则控制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失；
    氢键显示/关闭模块：根据位移传感器检测到的位移或转动调整氢键显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失；
    保存模块：根据位移传感器检测到的位移或转动调整保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到开关指令，则控制将当前晶体结构进行保存。
  3. 根据权利要求1或2所述的VR头盔，其特征在于，所述操作按钮包括：晶体密度按钮、晶体能量按钮、晶体异常按钮、晶体加压按钮、晶体微扰按钮；
    所述主控单元还包括：
    晶体密度模块：根据位移传感器检测到的位移或转动调整晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，若接收到开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则受控将计算的当前晶体结构的密度显示，若检测到当前晶体结构改变则受控将重新计算当前晶体的密度更新显示；
    晶体能量模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则受控将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量更新显示；
    晶体异常模块：根据位移传感器检测到的位移或转动调整晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则受控将晶体异常判断结果显示或标识；
    晶体加压模块：根据位移传感器检测到的位移或转动调整晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，受控将计算的当前压力下的晶体结构进行更新显示；
    晶体微扰模块：根据位移传感器检测到的位移或转动调整晶体微扰按钮与交互准星相对 位置，若调整到设定的相应位置，若接收到开关指令，控制晶体微扰按钮晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则受控将在设定范围内随机变动的晶体可变自由度的变化结果进行显示，若接收到暂停随机微扰指令则显示此时的晶体结构。
  4. 一种晶体交互系统，其特征在于，包括：
    构建晶体模型模块：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型；
    交互模块：控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星；
    系统选择模块：根据VR头盔的位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态。
  5. 根据权利要求4所述的晶体交互系统，其特征在于，还包括：
    系统晶体调整模块：根据VR头盔上的位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定；
    系统信息显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动控制调整VR头盔的侧视野中的信息显示/关闭按钮与交互准星的相对位置，若调整到设定的相应位置，接收到交互球的开关指令，若VR头盔的侧视野中的信息显示/关闭按钮为显示状态则控 制在晶体中的原子相应位置显示原子名称、编号和元素符号中的一种或多种信息，若信息显示/关闭按钮为关闭状态则控制显示信息消失；
    系统氢键显示/关闭模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的氢键显示/关闭按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，若氢键显示/关闭按钮为显示状态则控制在晶体中两个可以形成氢键的原子之间进行连接显示，若氢键显示/关闭按钮为关闭状态则控制显示信息消失；
    系统保存模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔的侧视野中的保存按钮与交互准星的相对位置，若调整到设定相应位置，若接收到交互球的开关指令，则控制将当前晶体结构进行保存。
  6. 根据权利要求5所述的晶体交互系统，其特征在于，所述系统晶体调整模块中，检测到交互球的保持指令，若检测到第一交互球与第二交互球的相对位置改变则控制VR头盔显示视野中的晶体进行缩放，若检测到第一交互球与第二交互球之间的距离变大，则控制VR头盔的显示视野中的晶体等比例放大；若检测到第一交互球与第二交互球之间的距离变小，则控制VR头盔的显示视野中的晶体等比例缩小；检测到交互球旋转或移动，则控制根据交互球旋转或移动控制旋转或移动VR头盔显示视野中的晶体在沉浸式空间中的姿态和位置。
  7. 根据权利要求4所述的晶体交互系统，其特征在于，还包括：
    系统晶体密度模块：根据VR头盔上的位移传感器检测到的位移或转动调整VR头盔侧视野中显示的晶体密度按钮与交互准星相对位移，若调整到设定的相应位置，接收到交互球的开关指令，控制晶体密度按钮在显示状态和关闭状态之间进行切换，若检测到晶体密度按钮为显示状态则控制计算当前晶体的密度并将计算的密度进行显示，若检测到当前晶体结构改变则控制重新计算并将计算的密度更新显示；
    系统晶体能量模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的侧视野中的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体能量按钮在显示状态和关闭状态之间进行切换，若晶体能量按钮处于显示状态则控制计算当前晶体的能量并控制在VR头盔的视野中将计算出的当前晶体结构的能量显示，若检测当前晶体结构改变则受控将重新计算的当前晶体的能量在VR头盔视野中进行更新显示。
  8. 根据权利要求4至7任意一项所述的晶体交互系统，其特征在于，还包括：
    系统晶体异常模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视 野中显示的晶体能量按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体异常按钮在显示状态和关闭状态之间进行切换，若晶体异常按钮处于显示状态则控制将晶体异常判断结果在VR头盔视野中进行显示或标识；
    系统晶体加压模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体加压按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体加压按钮在加压模式和关常规模式之间进行切换，若晶体加压按钮处于加压模式，若接收到调节指令，根据调节指令对晶体进行压力调节，若晶体压力改变，控制计算当前压力下的晶体结构并将计算的当前压力下的晶体结构在VR头盔视野中进行更新显示；
    系统晶体微扰模块：根据VR头盔的位移传感器检测到的位移或转动调整VR头盔的视野中显示的晶体微扰按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制晶体微扰按钮于晶体微扰模式和常规模式之间切换，若晶体微扰按钮处于晶体微扰模式，则控制在设定范围内随机变动晶体的可变自由度参数并控制将变化结果在VR头盔视野中进行更新显示。
  9. 根据权利要求8所述的晶体交互系统，其特征在于，所述晶体异常模块还包括：根据是否符合化学规则，是否在设定密度区间范围内进行异常判断，若晶体结构的密度超过设定区间则整个晶体结构突出显示或在VR头盔的视野中进行提示说明，若晶体中有原子之间的距离或角度不符合化学规则，则对应的原子之间的键进行突出显示或在VR头盔的视野中进行提示说明的一种或多种；
    所述系统晶体加压模块还包括：当进入加压模式，根据检测到的第一交互球与第二交互球之间的距离对晶体进行压力调节，检测到第一交互球与第二交互球之间的距离变大时，晶体受到的压力线性变小；当检测到第一交互球与第二交互球之间的距离变小时，晶体受到的压力线性变大；控制计算当前压力下的晶体结构，并控制VR头盔更新晶体结构进行显示；
    所述系统晶体微扰模块还包括：当进入晶体微扰模式，控制将变化结果显示在视野中，当视野移动到晶体结构方向时，控制显示处于变化中的晶体结构，当接收到第一交互球与第二交互球的暂停指令则则显示此时的晶体结构。
  10. 一种晶体交互方法，其特征在于，包括：
    构建晶体模型：读取晶体参数，获取晶体内各分子中的原子坐标的位置和空间群信息，构建虚拟的晶体3D模型；
    交互：控制VR头盔的视窗显示当前面对方向的视野区域，根据VR头盔的位移传感器检测方向改变数据控制实时改变当前视野区域的渲染，控制初始条件下显示正前视野为晶体的3D空间结构，根据VR头盔转动或移动的位置，控制改变VR头盔视野的方向和沉浸式空间所处位置，控制侧视野显示操作按钮，控制在VR头盔视野中显示交互准星；
    系统选择：根据VR头盔的位移传感器检测到的位移或转动调整选择按钮与交互准星相对位置，若调整到设定的相应位置，若接收到交互球的开关指令，控制VR头盔的侧视野的选择按钮处于激活状态，根据VR头盔的位移传感器的位移或方向或转动检测头盔本体的移动或转动的相对位移，通过头盔本体的相对位移或转动控制移动或旋转晶体到相应位置并显示，若检测到VR头盔的视野上的交互准星相对位移到其所显示的晶体的原子或晶胞顶点位置，则控制VR头盔的视野中显示的晶体的相应的原子或晶胞顶点处于选择状态，若接收到交互球的锁定指令，控制选择的元素与交互球进行映射锁定，选择的元素与交互球进行映射锁定后，若检测到所述交互准星再次移动到选择按钮相应位置，接收到交互球的开关指令，则控制VR头盔的侧视野中的选择按钮处于非激活状态；
    系统晶体调整：根据VR头盔上的位移传感器检测到的位移或转动调整晶体调整按钮与交互准星的相对位置，若调整到设定相应位置，接收到交互球的开关指令，VR头盔的侧视野中显示的晶体调整按钮处于激活状态，若检测到交互球的旋转或缩放或移动指令则控制旋转或缩放或移动VR头盔的视野中显示的晶体，若检测到交互球的保持指令，则控制VR头盔的视野中显示的晶体与交互球进行映射锁定。
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