| 摘要 |
PROBLEM TO BE SOLVED: To rapidly and accurately correct the displaying angle of a molecule or a crystal displayed on a picture. SOLUTION: In atoms 1 to 3 constituting the molecule displayed in the picture, angles formed by the difference vector of the positional vectors of each atom and an (x)-axis are respectively calculated and an angle nearest to 0 deg. or 180 deg. among the angles is selected to rotate the molecule so as to make the angle 0 deg. or 180 deg.. In this case, an angle θx (1, 3) is rotated to be 0 deg.. In the case of a crystal, angles formed by each sum vector obtained by the sum of the integral multiple of each grid vector and the (x)-axis are calculated and an angle nearest to 0 deg. or 180 deg. among the angles is selected to rotate the crystal so as to make the angle 0 deg. or 180 deg.. Similar operation is executed concerning (y)-axis and (z)-axis. |
