Device, system, method and program for producing fragment model
AssigneesRikkyo Educational Corporation, Mizuho Information & Research Institute, Inc.
InventorsYuji MOCHIZUKI, Takayuki TSUKAMOTO, Kaori FUKUZAWA
Life of this patent
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Abstract
A device for creating a fragment model from a crystal model is equipped with a division position identifying section adapted for identifying multiple division atom pairs for multiple atoms contained in the crystal model. The atoms in the division atom pairs are contained in different fragment models. The device is additionally equipped with a model creating section adapted for identifying each of multiple atom groups each composed of atoms bonded to each other in the crystal model and for creating fragment models respectively corresponding to the identified atom groups.
Claims10
A fragment model creating device for creating a fragment model from a crystal model comprising:
- a division position identifying section adapted for identifying a plurality of division atom pairs for a plurality of atoms included in the crystal model, the atoms in the division atom pairs being included in different fragment models;
- and
- a model creating section adapted for identifying each of a plurality of atom groups composed of atoms bonded to each other in the crystal model to create fragment models corresponding to the respective identified atom groups, wherein
- each of the fragment models is set as a corresponding basic divisional unit,
- each of the atoms included in the crystal model is associated with any one of the atoms included in the basic divisional unit,
- the division position identifying section is adapted for
- setting candidates of the division atom pairs in the atoms included in the basic divisional units, and
- identifying the candidates included in each basic divisional unit as the division atom pairs.
A fragment model creating system comprising:
- an input device;
- and
- a fragment model creating device for creating a fragment model by using data input from the input device, wherein
- the fragment model creating device includes
- a division position identifying section adapted for identifying a plurality of division atom pairs for a plurality of atoms included in a crystal model corresponding to the data input from the input device, the atoms in the division atom pairs being included in different fragment models, and
- a model creating section adapted for identifying a plurality of atom groups composed of atoms bonded to each other in the crystal model and creating fragment models corresponding to the identified atom groups,
- the fragment models are set as corresponding basic divisional units,
- each of the atoms included in the crystal model is associated with any one of the atoms included in each of the basic divisional units, and
- the division position identifying section is adapted for
- setting candidates of the division atom pairs in the atoms included in the basic divisional units, and
- identifying the candidates included in the respective basic divisional units as the division atom pairs.
A fragment model creating method for creating a fragment model, comprising:
- identifying a plurality of division atom pairs for a plurality of atoms included in a crystal model, the atoms in the division atom pairs being included in different fragment models;
- and
- identifying each of a plurality of atom groups composed of atoms bonded to each other in the crystal model to create fragment models corresponding to the respective identified atom groups, wherein
- each of the fragment models is set as a corresponding basic divisional unit,
- each of the atoms included in the crystal model is associated with any one of the atoms included in the basic divisional unit,
- the identification of the division atom pairs includes
- setting candidates of the division atom pairs in the atoms included in the basic divisional units, and
- identifying the candidates included in each basic divisional units as the division atom pairs.
A non-transitory computer readable recording medium recording therein a program for creating a fragment model by using a fragment model creating system having a controller for creating a fragment model, wherein
- when the program is executed, the controller is caused to function as
- a division position identifying section for identifying a plurality of division atom pairs for a plurality of atoms included in a crystal model, the atoms in the division atom pairs being included in different fragment models, and
- a model creating section for identifying each of a plurality of atom groups composed of atoms bonded to each other in the crystal model to create fragment models corresponding to the respective identified atom groups,
- each of the fragment models is set as a corresponding basic divisional unit,
- each of the atoms included in the crystal model is associated with any one of the atoms included in the basic divisional unit,
- the division position identifying section
- sets candidates of the division atom pairs in the atoms included in the basic divisional units, and
- identifies the candidates included in each basic divisional unit as the division atom pairs.
Dependencies are inferred from the claim text.