JP2565035B2 - Method and apparatus for simultaneously changing dihedral angles of polymer data - Google Patents

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a method for simultaneously changing dihedral angles of polymer data and an apparatus therefor, and more specifically, it relates to a dihedral angle between each monomer constituting a polymer in a molecular design support system or the like. The present invention relates to a method and an apparatus for simultaneously changing the values.

[0002]

2. Description of the Related Art Conventionally, a molecular design support system has supported a function of changing a dihedral angle with a desired bond in a molecule as a rotation axis. This dihedral angle changing function is given, for example, the molecular data shown in FIG. 4, and it should be rotated about the bond between the atoms A and B and that the atom A is on the fixed side and the atom B is on the rotating side. When set, for all atoms other than atoms A and B, atoms on the fixed side (atoms bound to atom A without passing through atom B) or atoms on the rotating side (atom B without passing through atom A) (Bonded to the atoms), and after the above determination is performed for all atoms, the dihedral angle is changed by performing coordinate conversion processing for rotation processing on all rotation-side atoms. It is a function.

Therefore, if all the bonds are sequentially selected as the axes to be rotated and the determination result of the fixed side or the rotation side is obtained for all the atoms in each case, the simultaneous change of the dihedral angles can be easily achieved. it can.

[0004]

DISCLOSURE OF THE INVENTION In the above method,
After the bond between the atoms A and B is virtually cut, all atoms are searched based on the bond information given from the atoms A and B as starting points, so that the atom belongs to either side. Therefore, when the molecule to be processed is a polymer, the time required to determine which side each atom belongs to is significantly due to the large number of atoms. There is the inconvenience of becoming longer. In particular, when the dihedral angles are changed all at once, the bonds to be rotated are sequentially changed, and the above-described discrimination processing must be performed for each bond.
There is a disadvantage that it is impossible to simultaneously change the dihedral angle at all in the case of a polymer which often exceeds 1000 atoms, particularly a synthetic polymer.

[0005]

SUMMARY OF THE INVENTION The present invention has been made in view of the above problems, and it is possible to quickly determine whether the atom is a fixed atom or a rotating atom for simultaneously changing the dihedral angle of a polymer composed of a plurality of monomers. It is an object of the present invention to provide a method for simultaneously changing the dihedral angle of polymer data and an apparatus therefor, which can speed up the simultaneous change of the dihedral angle.

[0006]

In order to achieve the above object, the method for simultaneously changing the dihedral angles of polymer data according to claim 1 is a bond that serves as a rotation axis of a polymer composed of a plurality of monomers and this bond. The monomer on the fixed side and the monomer on the rotating side corresponding to are sequentially set, and in response to each setting process, it is determined whether or not all the atoms are included in either the monomer on the fixed side or the monomer on the rotating side, Determine which monomer it is contained in if it is contained in any monomer, and fix it based on the atomic identification number in the polymer of the corresponding atom, provided it is not contained in any monomer. It is determined whether or not it is bonded to the rotation-side monomer without passing through the rotation-side monomer, and without passing through the atom and the fixed-side monomer that are determined to be included in the rotation-side monomer. A method of performing a rotation process with respect to the rotation shaft coupling only discriminated atoms for being coupled to the rotation side monomers.

According to a second aspect of the present invention, there is provided a device for simultaneously changing dihedral angles of polymer data, wherein a bond, which is a rotation axis of a polymer composed of a plurality of monomers, and a fixed-side monomer and a rotation-side monomer corresponding to the bond are sequentially set. And a first discriminating unit that discriminates whether or not all the atoms are contained in any of the fixed-side monomer and the rotating-side monomer in response to each setting process by the setting unit and the setting unit. The second discriminating unit discriminating which monomer is contained in response to the fact that the monomer is contained in any monomer, and the first discriminating unit discriminating that the monomer is not contained in any monomer. In response to the action, a third discriminator for discriminating whether or not the atom is bound to the rotation-side monomer without passing through the fixed-side monomer based on the atom identification number in the polymer of the corresponding atom. And the rotation axis of only the atoms determined to be contained in the rotation-side monomer by the second determination means and the atoms determined to be bonded to the rotation-side monomer by the third determination means without passing through the fixed-side monomer. And a rotation processing means for performing a rotation processing on the connection.

[0008]

According to the method for simultaneously changing the dihedral angles of polymer data according to claim 1, a bond serving as a rotation axis of a polymer composed of a plurality of monomers and a fixed-side monomer and a rotation-side monomer corresponding to the bond are sequentially set. Then, in response to each setting process,
It is determined whether or not all atoms are contained in the rotation-side monomer and whether or not they are bonded to the rotation-side monomer without passing through the fixed-side monomer based on the atom identification number in the polymer of the atom. It is not necessary to search all the atoms based on the bond information as in the conventional method, and the extraction of the atoms to be rotated can be speeded up. Since only the atoms extracted as the atoms to be subjected to the rotation process are subjected to the rotation process with respect to the bond serving as the rotation axis, even if the polymer has a remarkably large number of atoms, the dihedral angle can be easily and quickly obtained. You can achieve simultaneous changes.

According to another aspect of the present invention, there is provided a device for simultaneously changing the dihedral angle of polymer data, wherein the unit serving as a rotational axis of a polymer composed of a plurality of monomers and the fixed-side monomer and the rotational-side monomer corresponding to the bond are set. The first discriminating unit discriminates whether or not all the atoms are contained in either the fixed-side monomer or the rotating-side monomer, in response to each setting process by the setting unit, In response to the determination unit determining that the monomer is contained, the second determination unit determines which monomer is included. In addition, in response to the determination by the first determination means that the monomer is not contained in any of the monomers, the third determination means does not use the fixed-side monomer based on the atom identification number of the corresponding atom in the polymer. It is determined whether or not it is bonded to the rotation side monomer. That is, the atoms determined to be contained in the rotation-side monomer by the second determination means and the atoms determined to be bonded to the rotation-side monomer by the third determination means without the fixed-side monomer are included in the dihedral angle. Is an atom that needs to be rotated in order to make simultaneous changes. Therefore, the dihedral angle can be simultaneously changed by performing the rotation processing on the bond serving as the rotation axis by the rotation processing means only for this atom. That is, it is not necessary to search all the atoms based on the bond information, and it is possible to easily determine whether or not the atom is the rotation side atom based on the atom identification number, so that the process for extracting the rotation side atom is simplified. It can be done at the same time and can be speeded up, and thus the dihedral angle can be changed all at once.

[0010]

Embodiments will be described in detail below with reference to the accompanying drawings showing embodiments. FIG. 1 is a flow chart for explaining an embodiment of the method for simultaneously changing dihedral angles of polymer data according to the present invention,
The treatment for a synthetic polymer composed of n monomers is shown. As the atom identification number for identifying each atom constituting such a synthetic polymer, a continuous atom identification number is given in each monomer. In addition, the number of atoms constituting the synthetic polymer is set to m.

In step SP1, the bond between the _first monomer M ₁ and the second monomer M ₂ is set as a rotation axis, and the first monomer is fixed side,
The second monomer is set on the rotation side, respectively, and the first atom A ₁ is selected in step SP2.
Atoms selected in P3 A _j (j = 1, 2, ...
., M) is set as a monomer M _i −M _{i + 1} (i = 1,
2, ... n-1) is included. That is, initially, the atom A ₁ is the monomer M ₁ -M.
It will be determined whether it is included between the _two . Then, the monomer M _i −M in which the selected atom A _j is set
If it is determined to be included in _{i + 1,} step S
It is determined whether or not the atom A _j selected in P4 is contained in the set monomer M _{i +1. If} it is determined that the atom A _j is not contained in the set monomer M _{i +1} , the corresponding atom j is set in step SP6. A flag indicating that rotation does not occur on the basis of the bond axis is set (however, the flag that does not rotate may be specially set, but no flag setting process may be performed). Atom A _j is selected, and the determination in step SP3 is performed again. On the contrary, when it is determined in step SP3 that the atom A _j selected is not included between the set monomers M _{i and} M _{i + 1} , the atom identification number of the atom A _j selected in step SP5. Is greater than the atomic identification number of an arbitrary atom contained in the monomer M _{i + 1. If} it is determined that the atomic identification number is less than or equal to the atomic identification number of the arbitrary atom, the process of step SP6 is performed. To do.

Further, when it is judged that the atom A _j selected in the step SP4 is contained in the set monomer M _{i + 1} , or the atom identification number of the atom A _j selected in the step SP5. Is determined to be larger than the atom identification number of any atom contained in the monomer M _{i + 1} , in step SP8 the corresponding atom j is rotated with the set bond axis as a reference, that is, , A flag indicating that the coordinate conversion to the designated angle is performed is set, and it is determined in step SP9 whether or not the above series of processing has been performed for all m atoms, and there is an unprocessed atom. If so, the process of step SP7 is performed again. On the contrary, the above step SP9
When it is determined that the above-described series of processing has been performed for all m atoms in step S10, it is determined in step SP10 whether the above-described series of processing has been performed for all inter-monomer bonds, and the above-described series of processing is performed. If there is an inter-monomer bond that has not been performed, the next inter-monomer bond is set in step SP11, the monomer M _i is set to the fixed side, and the monomer M _{i +1} is set to the rotation side, and then again. The processing of step SP2 is performed. If it is determined in step SP10 that the above series of processing has been performed for all inter-monomer bonds, the atom for which the flag indicating that coordinate conversion to the specified angle should be performed is extracted in step SP12. Then, coordinate conversion processing is performed, and a series of processing ends.

Further details will be described with reference to FIG. However, M ₁ , M ₂ , M ₃ , and M ₄ represent monomers, and the numbers represent atom identification numbers in the synthetic polymer. In FIG. 2, when the monomer M ₂ is set on the fixed side and the monomer M ₃ is set on the rotation side, the inter-monomer bond is a bond between the atom 5 and the atom 8. In this example,
Since the atoms 1, 2, and 3 are not included between the monomers M _{2 and} M ₃ and are smaller than the atom identification number 8, it is understood that the coordinate conversion to the designated angle is not necessary. Atoms 4 and 5 are included between the monomers M _{2 and} M ₃ , but not included in the monomer M _3. Therefore, it is understood that coordinate conversion to the designated angle is not necessary. Atoms 6, 7, and 8 are included between the monomers M _{2 and} M ₃ and included in the monomer M ₃ .
It turns out that coordinate conversion to the specified angle is necessary. Since the atoms 9, 10 and 11 are not contained between the monomers M _{2 and} M ₃ and are larger than the atom identification number 8, it is understood that the coordinate conversion to the designated angle is necessary. Therefore, by performing the coordinate conversion processing to the designated angle only on the atoms 6-11, it is possible to achieve the simultaneous change of the dihedral angle around the inter-monomer bond. However, when the dihedral angles are changed all at once, it is necessary to rotate the monomers at an equal angle. Therefore, the bonds between the monomers may be sequentially changed to perform the above series of processing.

As is clear from the above description, each atom A
_Since it is possible to easily determine whether or not the coordinate conversion to the designated angle should be performed only by performing the determination of steps SP3, SP4 and SP5 for _j , it is possible to specify by sequentially searching the atoms based on the interatomic bond. The required time can be greatly shortened as compared with the conventional method of determining whether or not the coordinate conversion to the angle should be performed. Therefore, the simultaneous change of the dihedral angles based on the determination result can be easily achieved in a remarkably short required time.

In this embodiment, atoms that need to be rotated to a designated angle are extracted in correspondence with all inter-monomer bonds, a flag is set, and finally coordinate conversion processing to the designated angle is performed. However, it goes without saying that the coordinate conversion processing to the designated angle may be performed corresponding to the bonds between the monomers.

[0016]

[Embodiment 2] FIG. 3 shows the dihedral angle of polymer data of the present invention.
It is a block diagram showing an embodiment of the simultaneous change device,
A bond setting unit 1 for setting a bond between monomers as an axis,
Fixed-side monomer M corresponding to the determined inter-monomer bond_i
And rotation side monomer M_{i + 1}Monomer setting section to set
2 and atom A that constitutes the polymer_jAtomic selection that sequentially selects
Selector 3 and selected atom A_jIs monomer M_i-M_{i + 1}while
The first discriminating section 4 for discriminating whether or not
Atom A_jIs monomer M_i-M_{i + 1}Indicates that it is included between
The original selected in response to the discrimination result from the first discriminating unit 4
Child A _jIs monomer M_{i + 1}Second to determine whether or not it is included in
Discriminator 5 and selected atom A_jIs monomer M_i-M_{i + 1}
Discrimination result from the first discriminating unit 4 indicating that it is not included between
A selected in response to_jThe atomic identification number of is a monomer
ー M_{i + 1}Greater than the atomic identification number of any atom contained in
Third discriminator 6 for discriminating whether or not the selected atom
A_jIs monomer M_{i + 1}Second discriminating unit indicating that it is not included in
5 discrimination result, or selected atom A_jAtomic knowledge
Another number is monomer M_{i + 1}Atomic knowledge of any atom contained in
Discrimination result from the third discriminating unit 6 indicating that it is equal to or less than another number
In response to the result, the next atom A_jTo select the atom selector 3
The first repeat control unit 7 for repeating the operation and the selected atom A
_jIs monomer M_{i + 1}Is the second discriminating unit 5 indicating that it is included in
Discriminant result, or selected atom A_jAtomic identification number of
No. is monomer M_{i + 1}Atomic identification number of any atom contained in
Determination result from the third determination unit 6 indicating that the number is larger than the number
The corresponding atom A in response to_jCoordinates to a specified angle with respect to
Flag setting unit 8 that sets a flag instructing conversion
In response to the flag setting operation by the flag setting unit 8.
Next atom A_jThe atom selector 3 is repeatedly operated to select
Second iterative control unit 9 and all atoms A_jProcessing against
Flag is set on the condition that
Coordinates for the coordinate conversion process to the specified angle for the atom
The conversion unit 10 and coordinate conversion processing by the coordinate conversion unit 10 are performed.
Should set the next inter-monomer bond in response to
A third repetition control unit 11 for repeatedly operating the connection setting unit 1;
have.

The operation of the apparatus for simultaneously changing dihedral angles of polymer data having the above-described structure is as follows. If the inter-monomer bond is set by the bond setting unit 1, the two monomers M _i and M are
_{Since i + 1} is determined, the fixed-side monomer M _i and the rotation-side monomer M _{i + 1} are set by the monomer setting unit 2, and then
The atom selecting unit 3 selects, for example, the atom having the smallest atom identification number from the atoms A _j constituting the polymer.

After that, for the selected atom A _j ,
The first discriminating unit 4 discriminates whether or not it is contained between the monomers M _{i and} M _{i + 1} , and based on the discrimination result, the second discriminating unit 5 judges whether or not it is contained in the monomer M _{i + 1.} Or third
The discriminating unit 6 discriminates whether or not the atom identification number of the selected atom A _j is larger than the atom identification number of any atom contained in the monomer M _{i + 1} . Then, based on the discrimination result by the second discriminating unit 5 or the third discriminating unit 6, if applicable, a flag indicating that coordinate conversion to a predetermined angle should be performed corresponding to the corresponding numerator is set by the flag setting unit 8. Set by.

Hereinafter, the atom selection unit 3 is controlled by the first iterative control unit 7 or the second iterative control unit 9 to sequentially select atoms, thereby discriminating between the fixed side and the rotating side based on one inter-monomer bond. And set flags. After that, the coordinate conversion unit 10 performs coordinate conversion processing to the designated angle for the atom whose flag is set. Further, the third repeat control unit 11 controls the bond setting unit 1 to sequentially set the inter-monomer bond, and by repeating the above series of processes every time the inter-monomer bond is set, the dihedral angles are sequentially changed. To do. However, since the change of the dihedral angle which is carried out every time the setting of the bond between the monomers can be achieved in a remarkably short time, the simultaneous change of the dihedral angle as a whole can also be achieved in a short time.

In this embodiment, the coordinate conversion process for changing the dihedral angle is performed every time the inter-monomer bond is set, but it is determined every time the inter-monomer bond is set. By setting the flags corresponding to the atoms on the rotation side, and setting the flags corresponding to all the inter-monomer bonds, coordinate conversion is performed in consideration of, for example, the number of times the flags are set. It is possible to change the face angle all at once.

In each of the above embodiments, the monomer having the smaller identification number is the fixed side and the monomer having the larger identification number is the rotating side. However, the monomer having the larger identification number is the fixed side and the monomer having the smaller identification number is the rotating side. In addition to the above, various design changes can be made without departing from the scope of the present invention.

[0022]

As described above, according to the invention of claim 1, it is determined whether all the atoms are included in the monomer on the rotation side and whether or not all the atoms are rotated on the basis of the atom identification number in the polymer of the atom without rotation through the fixed side monomer. Since it is determined whether or not it is bonded to the side monomer, it is not necessary to search all the atoms based on the bond information as in the conventional method, and it is possible to speed up the extraction of atoms to be subjected to rotation processing. Since only the atoms extracted as the atoms to be subjected to the rotation treatment are subjected to the rotation treatment with respect to the bond serving as the rotation axis, even if the polymer has a remarkably large number of atoms, the dihedral angle can be easily and quickly obtained. It has the unique effect of being able to achieve simultaneous changes.

The invention of claim 2 is also based on whether or not all the atoms are contained in the monomer on the rotation side and whether or not all the atoms are bonded to the monomer on the rotation side without interposing the monomer on the fixed side based on the atomic identification number in the polymer of the atoms. Since it is determined whether or not there is no need to search all the atoms based on the bond information as in the conventional method, it is possible to speed up the extraction of atoms that should be subjected to rotation processing, and to perform rotation processing. Since only the atoms extracted as atoms are subjected to rotation processing with respect to the bond serving as the rotation axis, even if the polymer has a remarkably large number of atoms, it is easy and
It has the unique effect of being able to change all face angles simultaneously.

[Brief description of drawings]

FIG. 1 is a flowchart illustrating an embodiment of a method for simultaneously changing dihedral angles of polymer data according to the present invention.

FIG. 2 is a schematic diagram for explaining simultaneous change of dihedral angles based on the flowchart of FIG.

FIG. 3 is a block diagram showing an embodiment of the polymer data simultaneous dihedral angle changing device of the present invention.

FIG. 4 is a schematic diagram for explaining a conventional dihedral angle changing method.

[Explanation of symbols]

DESCRIPTION OF SYMBOLS 1 Bond setting part 2 Monomer setting part 4 1st discrimination part 5 2nd discrimination part 6 3rd discrimination part 10 Coordinate conversion part

Claims (2)

(57) [Claims] 1. A bond, which serves as a rotation axis of a polymer composed of a plurality of monomers, and a fixed-side monomer and a rotation-side monomer corresponding to this bond are sequentially set, and in response to each setting process, the fixed-side for all atoms is fixed. It is determined whether or not it is contained in any of the above-mentioned monomer and the rotation-side monomer, and which of the monomers is contained on condition that it is contained in any of the monomers. If it is contained in the rotation-side monomer, it is determined whether or not it is bonded to the rotation-side monomer without passing through the fixed-side monomer based on the atom identification number in the polymer of the corresponding atom on condition that it is not present. Rotation processing is performed on the bond that serves as the rotation axis only for the atom that is discriminated and the atom that is discriminated to be bonded to the rotation-side monomer without passing through the fixed-side monomer. A method for simultaneously changing the dihedral angle of polymer data, which is characterized by applying 2. A setting means (1) for sequentially setting a bond serving as a rotation axis of a polymer composed of a plurality of monomers, and a fixed-side monomer and a rotation-side monomer corresponding to the bond.
(2) and in response to each setting process by the setting means (1) and (2), it is determined whether or not all atoms are included in either the fixed-side monomer or the rotation-side monomer.
A discriminating means (4), and a second discriminating means (5) for discriminating which monomer is contained in response to being discriminated as contained in any monomer by the first discriminating means (4). In response to the determination by the first determination means (4) that the monomer is not contained in any of the monomers, the rotation-side monomer is determined based on the atom identification number in the polymer of the corresponding atom without passing through the fixed-side monomer. A third discriminating means (6) for discriminating whether or not they are bound to each other, and an atom discriminated as being contained in the rotation side monomer by the second discriminating means (5) and fixed by the third discriminating means (6). Polymer data including rotation processing means (10) for performing a rotation process on a bond serving as a rotation axis only for an atom which is determined to be bonded to the rotation side monomer without passing through the side monomer. Dihedral angles simultaneously changing device.