CN109686209A - Molecular structure model construction method and device - Google Patents
Molecular structure model construction method and device Download PDFInfo
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Abstract
The present invention provides a kind of molecular structure model construction method and device, it is related to molecular simulation applied technical field, the symmetry elements and symmetry operation that this method passes through acquisition congeneric elements point group, available rotational structure figure and transition matrix to molecular geochemistry, and then the rotational structure figure is converted accordingly in 3D model according to the transition matrix of acquisition, the corresponding 3D model of the molecular geochemistry can be constructed, when so that carrying out the study of molecular structure using the 3D model that the application constructs, learn more flexible, it can deepen the experience of user, can better learning molecule point group space structure and its rule, greatly improve the learning effect to molecular structure.
Description
Technical field
The present invention relates to molecular simulation applied technical fields, in particular to a kind of molecular structure model construction method
And device.
Background technique
The chemical property of substance is mainly determined that the property of molecule is then determined by the structure of molecule by the property of molecule.And
The symmetry of molecule studies it by the symmetry of analyzing molecules as the bridge between description molecular structure and molecular property
Symmetry operation grasps point group belonging to molecule, it is possible to understand that the property of spatial configuration of molecules and molecule.
In the prior art, for the study of molecular geochemistry, it can be understood by constructing some entity molecule model helps, be adopted
Carry out the study of molecular geochemistry with building physical model, presently mainly by connection between artificial mode implementation model,
It pieces together and assembles.
But using the prior art, the learning molecule point group by way of the entity molecule model of building learns not flexible
Cause ineffective.
Summary of the invention
It is an object of the present invention in view of the deficiency of the prior art, provide a kind of molecular structure model building side
Method and device, when being learnt in a manner of solving using entity molecule model to molecular geochemistry, study is not flexible to lead to effect
Bad problem.
To achieve the above object, technical solution used in the embodiment of the present invention is as follows:
In a first aspect, the embodiment of the invention provides a kind of molecular structure model construction methods, comprising: obtain congeneric elements
The symmetry elements and symmetry operation of point group；According to the symmetry elements and symmetry operation of molecular geochemistry, the rotation of molecular geochemistry is obtained
Structure chart and transition matrix；According to the rotational structure figure and transition matrix of molecular geochemistry, the corresponding 3D model of molecular geochemistry is constructed.
It optionally, include: to obtain multiple points before the step of obtaining the symmetry elements and symmetry operation of congeneric elements point group
The symmetry elements and symmetry operation of sub- point group；According to the symmetry elements and symmetry operation of multiple molecular geochemistries, to multiple molecule points
Group classifies.
Optionally, according to the symmetry elements of molecular geochemistry and symmetry operation, the step of the rotational structure figure of molecular geochemistry is obtained
Suddenly include: the symmetry elements and symmetry operation according to molecular geochemistry, determine in molecular geochemistry per monatomic position；According to molecule
Per monatomic position in point group, the rotational structure figure of molecular geochemistry is obtained.
Optionally, according to the symmetry elements of molecular geochemistry and symmetry operation, the step of obtaining the transition matrix of molecular geochemistry
Later, this method further include: according to the transition matrix of molecular geochemistry, determine the character table of molecular geochemistry.
Optionally, according to the rotational structure figure and transition matrix of molecular geochemistry, the corresponding 3D model of molecular geochemistry is constructed
Step, comprising: establish the character table of molecular geochemistry and the incidence relation of 3D model；According to incidence relation, display and molecule point
The corresponding character table of 3D model of group.
Optionally, according to the rotational structure figure and transition matrix of molecular geochemistry, the corresponding 3D model of molecular geochemistry is constructed
After step, this method further include: obtain the Typical molecular of molecular geochemistry；According to the rotational structure figure of molecular geochemistry and conversion square
Battle array constructs 3D model corresponding with Typical molecular.
Optionally, according to the rotational structure figure and transition matrix of molecular geochemistry, the corresponding 3D model of molecular geochemistry is constructed
After step, further includes: obtain the central axis of the corresponding 3D model of molecular geochemistry；Rotation operational order is received, rotation operation refers to
Enable the central axis being used to indicate the corresponding 3D model of molecular geochemistry according to 3D model, Spin parameters progress rotation, wherein rotation ginseng
Number includes rotational velocity.
Optionally, this method further include: receive rotation process instruction, it is corresponding that rotation process instruction is used to indicate molecular geochemistry
3D model rotated according to rotation parameter, wherein rotation parameter includes rotary shaft, direction of rotation and rotation speed.
Optionally, this method further include: receive scene switching command, it is corresponding that scene switching instruction is used to indicate molecular geochemistry
3D model according to scene switching parameter carry out scene switching, wherein scene switching parameter includes the corresponding 3D mould of molecular geochemistry
The corresponding relationship of type and each scene.
Second aspect, the embodiment of the invention also provides a kind of molecular structure model construction devices, including the first acquisition mould
Block, second obtain module and building module.
First obtains module, for obtaining the symmetry elements and symmetry operation of congeneric elements point group；Second obtains module, uses
In symmetry elements and symmetry operation according to molecular geochemistry, the rotational structure figure and transition matrix of molecular geochemistry are obtained；Construct mould
Block constructs the corresponding 3D model of molecular geochemistry for the rotational structure figure and transition matrix according to molecular geochemistry.
The beneficial effects of the present invention are: molecular structure model construction method provided herein, by obtaining similar point
The symmetry elements and symmetry operation of sub- point group, available rotational structure figure and transition matrix to molecular geochemistry, and then basis
The transition matrix of acquisition converts the rotational structure figure accordingly in 3D model, and it is corresponding can to construct the molecular geochemistry
3D model, when so that carrying out the study of molecular structure using the 3D model that constructs, learn more flexible, user can be deepened
Experience, the space structure and its rule of better learning molecule point group greatly improve the learning effect of molecular structure.
Detailed description of the invention
In order to illustrate the technical solution of the embodiments of the present invention more clearly, below will be to needed in the embodiment attached
Figure is briefly described, it should be understood that the following drawings illustrates only certain embodiments of the present invention, therefore is not construed as pair
The restriction of range for those of ordinary skill in the art without creative efforts, can also be according to this
A little attached drawings obtain other relevant attached drawings.
Fig. 1 is a kind of flow diagram of molecular structure model construction method provided by the present application；
Fig. 2 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 3 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 4 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 5 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 6 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 7 is the flow diagram of another molecular structure model construction method provided by the present application；
Fig. 8 is a kind of structural schematic diagram of molecular structure model construction device provided by the present application；
Fig. 9 is the structural schematic diagram of another molecular structure model construction device provided by the present application.
Specific embodiment
In order to make the object, technical scheme and advantages of the embodiment of the invention clearer, below in conjunction with the embodiment of the present invention
In attached drawing, technical scheme in the embodiment of the invention is clearly and completely described, it is clear that described embodiment is
A part of the embodiment of the present invention, instead of all the embodiments.
Fig. 1 is a kind of flow diagram of molecular structure model construction method provided by the present application.As shown in Figure 1, the party
Method includes:
S110, the symmetry elements and symmetry operation for obtaining congeneric elements point group.
Being completely combined for symmetry operation (point symmetry operation) possessed by one molecule constitutes a molecular geochemistry, molecule point
For group there are many type, each type all has its respective symmetry elements and symmetry operation, i.e., for each molecular geochemistry,
Its symmetry elements and symmetry operation be it is determining, it is available to arrive, and the symmetry operation and symmetry element of different molecular geochemistry
Element is also different, therefore, available symmetry elements and symmetry operation to every class molecular geochemistry.
Wherein, symmetry elements refer to complete symmetry operation associated by geometric element, the geometric element include point, line,
Face and combinations thereof.Symmetry elements may include rotary shaft, the plane of symmetry, symmetrical centre, rotary-inversion axis and reflect axis.
Symmetry operation refers to not changing the distance of any point-to-point transmission of interior of articles and the operation that makes object reconstruction, and restores
It refers to after operation, every bit is all placed on ambient enviroment and original similar suitable point in object, cannot be distinguished from being behaviour
Object before work still operate after object.Symmetry operation can be divided into following five kinds of operations: rotation process, inverting under normal circumstances
Operation, reflection operate, rotoinversion operation, rotate reflection operation, and correspondingly, above five kinds operate corresponding symmetry elements
It is rotary shaft, symmetrical centre, mirror surface, rotary-inversion axis and reflects axis, when above-mentioned symmetry operation is applied to the description of molecular geochemistry, specifically
Symmetry operation be explained as follows.
Wherein, rotation process be by molecule around the axis by its center rotate a certain angle after molecule can be made to restore
Operation.The mark of n times rotary shaft is Cn, n=2, expression have rotated 2 pi/2s=π, referred to as C2Operation, rotary shaft are known as C2Axis, such as
H2O2；N=3, expression have rotated 2 π/3, referred to as C3Operation, rotary shaft are known as C3Axis, such as CH3F.Under operation refers to and symmetrically
The corresponding symmetry operation in center, i.e., when molecule has symmetrical centre i, any atom connects a straight line to symmetrical centre from molecule,
This line is extended, must can find another same atoms with the equidistant other side of symmetrical centre.Reflection operation is so that molecule
Middle every bit all reflects that onto this to the extended line of mirror surface vertical line, the operation of equidistant, which is referred to as, in the mirror surface other side reflects
Operation, symbol is σ.Rotoinversion operation from literal meaning understand be exactly will rotation and under operation is combined, first to point
Son turns 2 π/n around axis, then carries out under operation on this basis, symbol is In.Equally, rotation reflection operation is exactly that will first divide
Son turns 2 π/n around axis, is then reflected that symbol is denoted as S according to the plane perpendicular to axisn。
And the relationship between symmetry elements and symmetry operation is, geometric element based on symmetry operation is symmetry elements,
But it is one-to-one relationship that the two, which is not, such as: a symmetry elements can derive multiple symmetry operations.
S120, symmetry elements and symmetry operation according to molecular geochemistry obtain rotational structure figure and the conversion of molecular geochemistry
Matrix.
Due to the symmetry elements and symmetry operation of every class molecular geochemistry be it is available arrive, according to what is got
Symmetry elements and symmetry operation, the rotational structure figure of the available molecular geochemistry, wherein the rotational structure figure is to every class point
The plane of sub- point group structural upright dummy model describes, and has gathered all symmetry elements of the molecular geochemistry, and then can basis
The symmetry elements and symmetry operation of known molecular point group, determine the position of each symmetry elements in molecular geochemistry, get this point
The rotational structure figure of sub- point group.
Wherein, the various symmetry operations in molecular geochemistry are equivalent to coordinate transform, therefore, can use matrix conversion think of
Think, each symmetry operation in molecular geochemistry is stated out with corresponding transition matrix.
S130, rotational structure figure and transition matrix according to molecular geochemistry, the corresponding 3D model of building molecular geochemistry.
Wherein, due to the plan view that rotational structure figure is to molecular geochemistry structural upright dummy model, it can basis
The transition matrix of acquisition converts the rotational structure figure accordingly in three-dimensional (3Dimensions, 3D) model, can structure
Build out the corresponding 3D model of the molecular geochemistry.
In conclusion molecular structure model construction method provided herein, by pair for obtaining congeneric elements point group
Title element and symmetry operation, available rotational structure figure and transition matrix to molecular geochemistry, and then according to the conversion of acquisition
Matrix converts the rotational structure figure accordingly in 3D model, can construct the corresponding 3D model of the molecular geochemistry,
So that the 3D model constructed can be very good the structural information of reflection molecular geochemistry, the experience of user can be deepened, preferably
The space structure and its rule of learning molecule point group greatly improve point so that the study to molecular structure model is more flexible
The learning effect of minor structure.
Fig. 2 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 2
It is shown, obtain congeneric elements point group symmetry elements and symmetry operation the step of before, this method comprises:
S210, the symmetry elements and symmetry operation for obtaining multiple molecular geochemistries.
Since each molecular geochemistry has its respective symmetry elements and symmetry operation, pair between different molecular point group
Claim element and symmetry operation not exactly the same.The symmetry elements of partial dot group are illustrated below.
Wherein, CnThe symmetry elements of point group are exactly itself Cn, such as C2Symmetry elements are C2, C3Symmetry elements are C3。Cnv
The symmetry elements of point group are CnWith n σ, such as C6VSymmetry elements are C6With 6 σ.CnhThe symmetry elements of point group are Cn, σ and i, such as
C6hSymmetry elements are C6, σ and i.For CiPoint group, symmetry elements are i.DnThe symmetry elements of point group are CnAnd nC2, such as D6Point group
Symmetry elements be C6And 6C2.In addition, more the point group of high-order is all in low order point group for the point group of some more high-orders
On the basis of developed, other than the symmetry elements with low order point group, also there are other symmetry elements, such as OhPoint group
Symmetry elements be 4C4、3C4、9σ、6C2, i, and its symmetry operation is also different for different molecular geochemistries.
S220, symmetry elements and symmetry operation according to multiple molecular geochemistries, classify to multiple molecular geochemistries.
Wherein, since different molecular geochemistries has different a symmetry elements and symmetry operation, and different molecular geochemistry
Symmetry elements and symmetry operation can be distinguished again, therefore, can be grasped according to the symmetry elements of multiple molecular geochemistries with symmetrical
Make, classify to multiple molecular geochemistries, is specifically classified as follows shown.
Since group-theoretical principle restricts, the symmetry elements that a certain molecule has are limited with the symmetry operation that can be can be carried out,
So the classification of molecular geochemistry is also limited, shaftless group (C can be divided intoi, Cs, C1)、CnGroup (C2, C3, C4, C5, C6)、
CnvGroup (C2v, C3v, C4v, C5v, C6v)、CnhGroup (C2h, C3h, C4h, C5h, C6h)、DnGroup (D2, D3, D4, D5, D6)、DndGroup (D2d, D3d,
D4d, D5d, D6d)、DnhGroup (D2h, D3h, D4h, D5h, D6h)、SnGroup (S4, S6), linear molecule point group (C∞v, D∞h), high symmetric group
(Td, Oh, Th, Ih) etc..Wherein, the content of every a kind of molecular geochemistry unquote is that the Typical molecular point group of the molecular geochemistry shows
Example.Such as: belong to C2hThe C of point group2H4、N2O4Molecule；Belong to D3hThe BF of point group3Molecule；Belong to D6hThe C of point group6H6Molecule；Belong to
In D∞hThe CO of point group2Molecule.Certainly, the application also only lists moieties point group herein, also may include other molecules
Point group, details are not described herein.
Wherein, it is illustrated for differentiating shaftless group in the application, this point can first be judged for a certain linear molecule
It whether include multiple high secondary axes in son；If not including multiple high secondary axes, further determine whether to include CnOr InOperation；Such as
Fruit does not include CnOr InOperation, then further judge that the molecule belongs to shaftless group.Further, determining that the molecule belongs to for nothing
After axis group, Typical molecular corresponding to the molecule can also be further judged, can further judge in the molecule whether to include that σ is grasped
Make；If not including σ operation, further determine whether to include i operation, if including, can determine that the molecule is corresponding is
Typical molecular point group C in shaftless groupi.In addition, the application is here, also merely illustrate the classification of shaftless group, for it
The classification of his molecular geochemistry can also be classified, the application exists accordingly according to the symmetry elements and symmetry operation of molecular geochemistry
This is repeated no more.
Fig. 3 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 3
It is shown, according to the symmetry elements and symmetry operation of molecular geochemistry, the step of obtaining the rotational structure figure of molecular geochemistry, comprising:
S310, symmetry elements and symmetry operation according to molecular geochemistry are determined in molecular geochemistry per monatomic position.
Wherein, since for a certain specific molecular geochemistry, the symmetry elements and symmetry operation of the molecular geochemistry are determining
, thus may determine that in the molecular geochemistry each atom position.
For example, for CnvThe characteristics of group, the molecular geochemistry is containing a CnAxis and n pass through CnThe plane of symmetry of axis.And
For CnvC in group3vPoint group belongs to the molecule such as NH of such molecular geochemistry3、NF3Deng, using 3D model coordinate systems as base, packet
Include X-axis, Y-axis and Z axis, wherein X-axis represents horizontal direction, and Y-axis represents vertical direction, and Z axis represents depth, then the molecule point
There are six the corresponding transition matrix of symmetry operation of group has altogether, as follows, comprising:
Six matrixes correspond to C3v6 group's members of point group, matrixExpression is identity element, and each inverse of a matrix element is
For itself；MatrixCorresponding is the C3vThe corresponding transition matrix of rotation process in point group symmetry operation, is to belong to
Same generic operation；MatrixWithCorresponding is the C3vReflection operates corresponding transition matrix in point group symmetry operation, this
The set of six matrix compositions constitutes and C3vThe group of group isomorphism, it can also be used to expression and C3vThe group of group isomorphism.
Wherein, with generic operation be be for rotation process, of equal value and nonidentical rotation process belong to it is same
Class.Isomorphism refers to the group G and G set there are two phase same order1, wherein G can be expressed as G={ E1, A1, A2... Am, G1It can be with
It is expressed as G={ E2, B1, B2... Bm, it corresponds between their element, and have identical multiplication table (even AiAnd BiIt is right
It answers, AkAnd BkIt is corresponding), then G and G1Isomorphism, wherein (i, k=1,2 ... are m).If point order of a group refers to the member in a point group
The number of element is limited, and the number of element contained therein is known as the order of a group.
C can be determined according to above-mentioned transition matrix3vThe specific location of each atom in the corresponding rotational structure figure of point group, than
Such as C3vNH in point group3Molecule includes 1 N atom and 3 H atoms in the molecule.Therefore, for NH3The rotational structure of molecule
In figure, when the N atom is located at origin position (0,0,0) of 3D model, the position of 3 H atoms is respectively (1,0,0), In addition, the mirror position of 3 atoms is also determined therewith
Get off.
S320, according to per monatomic position, obtaining the rotational structure figure of molecular geochemistry in molecular geochemistry.
Wherein, according to being confirmed in every class molecular geochemistry per monatomic position, that is, it can determine that the molecular geochemistry is corresponding
Rotational structure figure, the rotational structure figure are the plane descriptions of molecular geochemistry structural upright dummy model.
Therefore, different molecular geochemistries can be determined per monatomic position in every class molecular geochemistry, in turn respectively
It is available to arrive the corresponding rotational structure figure of every class molecular geochemistry.
Fig. 4 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 4
It is shown, according to the symmetry elements and symmetry operation of molecular geochemistry, after the step of obtaining the transition matrix of molecular geochemistry, this method
Further include:
S410, the transition matrix according to molecular geochemistry, determine the character table of molecular geochemistry.
The different molecular geochemistries character table that correspondence is different.According to the transition matrix of molecular geochemistry, retouched using mathematics
The corresponding character table of the point group can be obtained in the mode stated.Wherein, character table is by irreducible tables whole in molecular geochemistry
The table of the feature mark shown and corresponding base column composition, and feature mark is then in character pair mark table for describing corresponding symmetrical change
The number of change, i.e., for each number with regard to a corresponding feature mark, corresponding is a specific physical operations.And irreducible representation
It has the property that, the number of irreducible representation is equal with the number of symmetry operation in group in point group；For each irreducible
It indicates, each feature target square can be used multiplied by operand, the sum (order of a group) that then can be operated.For example,
C is given in the application2vThe character table of point group, as shown in table 1:
Table 1
As it appears from the above, each character table can be divided into 4 areas: the area I, the area II, the area III and the area IV.Wherein, saying to each area
It is bright as follows, the area I: in this zone, C2v4 symmetry operations [E, C2(z), σv(xz), σv(yz)] 4 operation classes, Yi Leidai are formed
A kind of action type of table.According to the group theory, the number of any one point irreducible representation of a group is equal to the number of symmetry operation class.Cause
This, to C2VPoint group has 4 irreducible representations, and its symmetrical mark then provides in this zone.First indicates to be known as A1, whole
Feature mark is all 1, it indicates any one with A1The relationship of the wave function of symmetry and whole 4 symmetry operations is all symmetrical
(feature is designated as 1).And A2It indicates for symmetry operation E and C2It is symmetrical, and is antisymmetry to two mirror surface operations later
(feature mark is -1).To remaining two expression B1And B2, B1Then and C2(z) and mirror surface σvIt (yz) is in antisymmetry, B2Then and C2
(z) and mirror surface σvIt (xz) is in antisymmetry.The area II indicates that the application is herein with above-mentioned C with Mulliken mark in this zone2v
For point group, each mark is illustrated, wherein C2vWhole symmetry classes of group are all one-dimensional, so be all that A or B is indicated,
Wherein, 1 expression is designated as under for the C perpendicular to main shaft2Or σvOperation be it is symmetrical, under be designated as 2 expressions for perpendicular to main shaft
C2Or σvOperation is antisymmetric.The area III shares 6 symbols, x, y, z, R in this part of tablex, Ry, Rz, their generations respectively
Three components (x, y, z) and surround x that table translates, y, 3 rotations of z-axis.For C2vThe character table of point group, z appear in A1
Row, it means that the z-component of translation has A1Symmetry.Similarly, x and y-component are respectively provided with B1And B2Symmetry, as rotation
Turn Rx, Ry, RzSymmetry then can also it can be seen from the table come.There are 6 symbol x in the area IV in this zone2, y2, z2, xy, xz, yz,
Sometimes x is used2And y2Combination x2-y2And x2+y2Represent x2And y2.The character table of other molecular geochemistries is similar, when and it is endless
Exactly the same, the application just repeats no more herein.
Optionally, according to the rotational structure figure and transition matrix of molecular geochemistry, the corresponding 3D model of molecular geochemistry, packet are constructed
It includes:
The incidence relation of S420, the character table for establishing molecular geochemistry and 3D model.
Since each molecular geochemistry has different characteristics mark table and 3D model, it can establish each molecular geochemistry
Character table and its 3D model one-to-one correspondence incidence relation.
S430, according to incidence relation, show character table corresponding with the 3D model of molecular geochemistry.
According to the incidence relation of above-mentioned foundation, for the 3D model of a certain specific molecular point group, it can in 3D model
Character table corresponding with the 3D model of the molecular geochemistry is shown in building, allows to intuitively observe and the molecule point
The corresponding character table of 3D model of group deepens user to the learning experience and learning effect of the molecular geochemistry.
Fig. 5 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 5
It is shown, it, should after the step of constructing molecular geochemistry corresponding 3D model according to the rotational structure figure and transition matrix of molecular geochemistry
Method further include:
S510, the Typical molecular for obtaining molecular geochemistry.
Can all there are its representative molecule, such as NH for each molecular geochemistry3Molecule is C3vThe typical case of point group point
Son；CH4Molecule is TdThe Typical molecular of point group, contains S simultaneously4The symmetry elements I of point group3；Benzene molecular C6H6It is D6hThe allusion quotation of point group
Type molecule, contains C simultaneously6The symmetry elements C of point group6。
S520, rotational structure figure and transition matrix according to molecular geochemistry construct 3D model corresponding with Typical molecular.
Therefore, by getting the Typical molecular of the molecular geochemistry, and the molecular geochemistry according to belonging to the Typical molecular
Rotational structure figure and transition matrix can determine the 3D model of Typical molecular in the molecular geochemistry, so that passing through each molecule point
The 3D model of Typical molecular can deepen user to each molecular geochemistry so that the study to molecular structure is more flexible in group
Learning experience.
Fig. 6 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 6
It is shown, according to the rotational structure figure and transition matrix of molecular geochemistry, the step of constructing molecular geochemistry corresponding 3D model method it
Afterwards, further includes:
S610, the central axis for obtaining the corresponding 3D model of molecular geochemistry.
According to the 3D model of the molecular geochemistry of foundation, the central axis of the 3D model can be got, specific central axis obtains
It takes method that can be calculated according to the coordinate information of the 3D model to obtain, the application limits not to this.
S620, rotation operational order is received, rotation operational order is used to indicate the corresponding 3D model of molecular geochemistry according to 3D
Central axis, the Spin parameters of model carry out rotation.
Wherein, Spin parameters include rotational velocity.
Due to the particularity of molecular structure, there is certain movement, be not at stationary state, pass through in the application and connect
Receive its rotation operational order, the 3D model of molecular geochemistry can be allowed based on the central axis of the 3D model, with it is certain from
Rotary speed rotation.Such as: following coordinate system is based on 3D model in the application and is illustrated, wherein X-axis represents horizontal direction, Y
Axis represents vertical direction, and Z axis represents depth, then the 3D model can be rotated around the Y-axis of its own with rotational velocity, so that
User may learn the space structure of molecular geochemistry based on the 3D model of the rotation, reinforce user to the sky of each molecular geochemistry
Between Structure Understanding and cognition.
Optionally, as shown in fig. 6, this method further include:
S630, rotation process instruction is received, rotation process instruction is used to indicate the corresponding 3D model of molecular geochemistry according to rotation
Turn parameter to be rotated.
Wherein, rotation parameter includes rotary shaft, direction of rotation and rotation speed.
It wherein,, may be also additional since molecular structure not only itself has rotation in the study to molecular structure
Therefore rotation can be instructed, so that the 3D model further includes on the basis of rotation by receiving the rotation process of the 3D model
Corresponding rotation, according to corresponding rotation parameter, such as: rotary shaft, direction of rotation, rotation speed are rotated.
Wherein, rotary shaft may include X-axis and Y-axis, and direction of rotation may include positive hour hands rotation and rotation counterclockwise, rotation
Rotary speed can make corresponding parameter adjustment according to the actual needs, allow 3D model based on the direction of rotation winding of setting
Fixed rotary shaft learns user further to the model, by adjusting corresponding with the rotation speed rotation set
Rotation parameter, deepen the learning experience of user.
Certainly, it according to the 3D model of actual molecules point group, can also be rotated using default choice rotary shaft as Y-axis in the application
Direction is that counterclockwise, can operate the 3D model at this time with certain rotation speed, the Y-axis around the 3D model is revolved counterclockwise
Turn.In addition, the application does not limit specific mode of operation, the mode that can choose default realizes that the rotation to 3D model is grasped
Make, rotary shaft and the direction of rotation of 3D model can also be changed according to the driving style to 3D model.
For example, 3D model default rotary shaft is Y-axis, direction of rotation is counterclockwise, at this point, user wants to observe rotary shaft
For X-axis, the rotary course of 3D model when direction of rotation is counter clockwise direction, then user can drag 3D model around its own
X-axis rotates counterclockwise, so that the rotary shaft of 3D model and direction of rotation can be with flexible modulations.In addition, 3D model rotation speed
The adjusting of degree can then be changed by way of parameter configuration, so that user is observed that 3D model under different rotation rates
Rotates effe figure, deepen understanding of the user to different molecular structures.
Fig. 7 is the flow diagram of another molecular structure model construction method provided by the present application.Optionally, such as Fig. 7
It is shown, this method further include:
S640, scene switching command is received, scene switching instruction is used to indicate the corresponding 3D model of molecular geochemistry according to field
Scape handoff parameter carries out scene switching.
Wherein, scene switching parameter includes the corresponding relationship of molecular geochemistry corresponding 3D model and each scene.
Wherein, every class molecular geochemistry corresponds to a kind of 3D model, scene namely 3D model, therefore, for point of plurality of classes
Sub- point group can respectively correspond respective 3D model, so that when user needs to observe the 3D model of a certain specific molecular geochemistry
When, it is instructed by receiving corresponding scene switching, allows to be switched to from the 3D model of current molecular geochemistry another
The 3D model of molecular geochemistry, improves the experience of user.
Such as: that user is presently in the interface observation of 3D model is molecular geochemistry A, also wants to observe molecular geochemistry B at this time
3D model, therefore, by receive molecular geochemistry B scene switching instruct, the 3D model from current molecular point group A can be made
It is switched to the 3D model of molecular geochemistry B, the switching between different molecular point group 3D model is realized, so that the effect of user experience is more
It is good, the switching of different molecular point group model may be implemented.
Fig. 8 is a kind of structural schematic diagram of molecular structure model construction device provided by the present application.As shown in figure 8, the dress
Set includes: that the first acquisition module 110, second obtains module 120 and building module 130.
First obtains module 110, for obtaining the symmetry elements and symmetry operation of congeneric elements point group.
Second acquisition module 120 obtains the rotation of molecular geochemistry for the symmetry elements and symmetry operation according to molecular geochemistry
Rotation structure figure and transition matrix.
Module 130 is constructed, for the rotational structure figure and transition matrix according to molecular geochemistry, it is corresponding to construct molecular geochemistry
3D model.
The method that above-mentioned apparatus is used to execute previous embodiment offer, it is similar that the realization principle and technical effect are similar, herein not
It repeats again.
The above module can be arranged to implement one or more integrated circuits of above method, such as: one
Or multiple specific integrated circuits (Application Specific Integrated Circuit, abbreviation ASIC), or, one
Or multi-microprocessor (Digital Singnal Processor, abbreviation DSP), or, one or more field programmable gate
Array (Field Programmable Gate Array, abbreviation FPGA) etc..For another example, when some above module passes through processing elements
When the form of part scheduler program code is realized, which can be general processor, such as central processing unit (Central
Processing Unit, abbreviation CPU) or it is other can be with the processor of caller code.For another example, these modules can integrate
Together, it is realized in the form of system on chip (system-on-a-chip, abbreviation SOC).
Fig. 9 is the structural schematic diagram of another molecular structure model construction device provided by the present application.The device can collect
At in the chip of terminal device or terminal device, which can be the calculating equipment for having image processing function.The device
It include: memory 210, processor 220.
Memory 210 is for storing program, the program that processor 220 calls memory 210 to store, to execute the above method
Embodiment.Specific implementation is similar with technical effect, and which is not described herein again.
Optionally, the present invention also provides a kind of program product, such as computer readable storage medium, including program, the journeys
Sequence is when being executed by processor for executing above method embodiment.
In several embodiments provided by the present invention, it should be understood that disclosed device and method can pass through it
Its mode is realized.For example, the apparatus embodiments described above are merely exemplary, for example, the division of the unit, only
Only a kind of logical function partition, there may be another division manner in actual implementation, such as multiple units or components can be tied
Another system is closed or is desirably integrated into, or some features can be ignored or not executed.Another point, it is shown or discussed
Mutual coupling, direct-coupling or communication connection can be through some interfaces, the INDIRECT COUPLING or logical of device or unit
Letter connection can be electrical property, mechanical or other forms.
The unit as illustrated by the separation member may or may not be physically separated, aobvious as unit
The component shown may or may not be physical unit, it can and it is in one place, or may be distributed over multiple
In network unit.It can select some or all of unit therein according to the actual needs to realize the mesh of this embodiment scheme
's.
It, can also be in addition, the functional units in various embodiments of the present invention may be integrated into one processing unit
It is that each unit physically exists alone, can also be integrated in one unit with two or more units.Above-mentioned integrated list
Member both can take the form of hardware realization, can also realize in the form of hardware adds SFU software functional unit.
The above-mentioned integrated unit being realized in the form of SFU software functional unit can store and computer-readable deposit at one
In storage media.Above-mentioned SFU software functional unit is stored in a storage medium, including some instructions are used so that a computer
Equipment (can be personal computer, server or the network equipment etc.) or processor (English: processor) execute this hair
The part steps of bright each embodiment the method.And storage medium above-mentioned includes: USB flash disk, mobile hard disk, read-only memory
(English: Read-Only Memory, abbreviation: ROM), random access memory (English: Random Access Memory, letter
Claim: RAM), the various media that can store program code such as magnetic or disk.
Claims (10)
1. a kind of molecular structure model construction method characterized by comprising
Obtain the symmetry elements and symmetry operation of congeneric elements point group；
According to the symmetry elements and symmetry operation of the molecular geochemistry, the rotational structure figure and conversion square of the molecular geochemistry are obtained
Battle array；
According to the rotational structure figure and the transition matrix of the molecular geochemistry, the corresponding 3D model of the molecular geochemistry is constructed.
2. the method as described in claim 1, which is characterized in that the symmetry elements for obtaining congeneric elements point group and symmetrical behaviour
Include: before the step of making
Obtain the symmetry elements and symmetry operation of multiple molecular geochemistries；
According to the symmetry elements and symmetry operation of multiple molecular geochemistries, classify to multiple molecular geochemistries.
3. the method as described in claim 1, which is characterized in that the symmetry elements according to the molecular geochemistry and symmetrical behaviour
Make, the step of obtaining the rotational structure figure of the molecular geochemistry includes:
According to the symmetry elements and symmetry operation of the molecular geochemistry, determine in the molecular geochemistry per monatomic position；
According to the position of the atom each in the molecular geochemistry, the rotational structure figure of the molecular geochemistry is obtained.
4. the method as described in claim 1, which is characterized in that the symmetry elements according to the molecular geochemistry and symmetrical behaviour
After the step of making, obtaining the transition matrix of the molecular geochemistry, the method also includes:
According to the transition matrix of the molecular geochemistry, the character table of the molecular geochemistry is determined.
5. method as claimed in claim 4, which is characterized in that the rotational structure figure according to the molecular geochemistry and described
Transition matrix, the step of constructing the molecular geochemistry corresponding 3D model, comprising:
Establish the character table of the molecular geochemistry and the incidence relation of the 3D model；
According to the incidence relation, character table corresponding with the 3D model of the molecular geochemistry is shown.
6. the method as described in claim 1, which is characterized in that the rotational structure figure according to the molecular geochemistry and described
Transition matrix, after the step of constructing the molecular geochemistry corresponding 3D model, the method also includes:
Obtain the Typical molecular of the molecular geochemistry；
According to the rotational structure figure and the transition matrix of the molecular geochemistry, 3D mould corresponding with the Typical molecular is constructed
Type.
7. method as claimed in claim 6, which is characterized in that the rotational structure figure according to the molecular geochemistry and described
Transition matrix, after the step of constructing the molecular geochemistry corresponding 3D model, further includes:
Obtain the central axis of the corresponding 3D model of the molecular geochemistry；
Rotation operational order is received, the rotation operational order is used to indicate the corresponding 3D model of the molecular geochemistry according to
Central axis, the Spin parameters of 3D model carry out rotation, wherein the Spin parameters include rotational velocity.
8. method as claimed in claim 6, which is characterized in that the method also includes: receive rotation process instruction, the rotation
Turn operational order and be used to indicate the corresponding 3D model of the molecular geochemistry to be rotated according to rotation parameter, wherein the rotation
Parameter includes rotary shaft, direction of rotation and rotation speed.
9. method as claimed in claim 6, which is characterized in that the method also includes: receive scene switching command, the field
Scape switching command is used to indicate the corresponding 3D model of the molecular geochemistry and carries out scene switching according to scene switching parameter, wherein
The scene switching parameter includes the corresponding relationship of the molecular geochemistry corresponding 3D model and each scene.
10. a kind of molecular structure model construction device, which is characterized in that obtain module, the second acquisition module and structure including first
Model block；
Described first obtains module, for obtaining the symmetry elements and symmetry operation of congeneric elements point group；
The second acquisition module obtains the molecule point for the symmetry elements and symmetry operation according to the molecular geochemistry
The rotational structure figure and transition matrix of group；
The building module constructs the molecule for the rotational structure figure and the transition matrix according to the molecular geochemistry
The corresponding 3D model of point group.
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