plane [a] | initiates plane calculation |
line[a] | initiates line calculation |
define | atoms which define a line or a plane |
nondef | atoms which do not define a line or a plane |
site | site coordinates and estimated standard deviations |
Notes: a. Either a plane or a line must be entered before the define line(s). |
plane | 1-3 | fractional coordinates x, y, z of centre of symmetry [a] | |
Notes: a. Fields 1-3 are optional, but plane must be present to initiate a plane calculation. |
line | 1-3 | fractional coordinates x, y, z of centre of symmetry [a] | |
Notes: a. Fields 1-3 are optional, but line must be present to initiate a line calculation. |
define [a] | 1- | atom labels extracted from the bdf, or site labels entered as lines | |
Notes: a. Defining atoms are used in the least-squares plane or line calculations. |