Read Structure Fragment from File
Previous  Top  Next

Dialog Box - called from: Multiple Structures dialog

The file specified must be an ATOMS data file (.STR), and this structure must already have been transformed to the "Input=generated" mode with the Generated to Input command in the Transform menu. Structure files from old versions of ATOMS may not be readable through this option - in this case the old file may be read with the Open command (File menu) and saved in the current format.

You have the option of inversion, that is negating all the atomic coordinates. All other orientation operations can be carried out with rotations after the file is read in. You have the option of adding the bond and polyhedra lists to the old ones.

ATOMS can use either standard bonds, defined by specifying atom types in the Bond Data dialog in the Input1 menu, or it can use a connectivity table, which is obtained only from a CCDC FDAT file or PDB file - it cannot use both. Thus if the main (first) structure has normal bonds, and the structure read in has a connectivity table, the connectivity table will be ignored; and if the main structure has a connectivity table, normal bonds in the structure fragment being read in will be ignored. In general, normal bonds are more flexible, and can be derived automatically (see Generate Bonds from Atomic Radii).