Title:
METHOD AND DEVICE FOR CALCULATING SIZE OF MOLECULE
Document Type and Number:
Japanese Patent JP3653618
Kind Code:
B2
Abstract:
PURPOSE: To accurately calculate actual molecular size by finding tangents to circuit having Van der Waals radius of arbitrary two atoms and using the nearest tangent in each direction as a reference.
CONSTITUTION: Coordinate transformation is performed on molecular date so that the atomic bond specified by two designated atoms A1 and A2 can be made coincident with Z-axis. Then the tangent SL which is common to circles defined by Van der Waals radius of two selected atoms Ai and Aj in the x-y plane and from the origin is obtained. When there exists no circle having Van der Waals radius in the region beyond the line SL, the tangent SL is used as a candidate for reference line used for calculating a molecular size and, when the candidate is nearer to the origin than the preceding candidate, the candidate is updated. When the combination of all atoms is processed and no updating is required, the molecular size is calculated by performing coordinate transformation on the candidate to bring the candidate parallel to the x-axis and obtaining the maximum or minimum values in both x-and y-axis directions.
Inventors:
Hitoshi Sano
Application Number:
JP10001292A
Publication Date:
June 02, 2005
Filing Date:
April 20, 1992
Export Citation:
Assignee:
Daikin Industries, Ltd.
International Classes:
G01N33/00; G06F17/50; (IPC1-7): G06F17/50
Attorney, Agent or Firm:
Tomoshi Tsugawa