1 / 5

(1) Select

Tutorial for Edit model tool. (1) Select. (2) Depress. Lines without a left-justified mnemonic get discarded upon re-read . Dialog for Model Edit. Flagging of short interatomic distances. Space-group name Cell edges Cell angles Atom type Atom coordinates. Output fields.

asa
Télécharger la présentation

(1) Select

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Tutorial for Edit model tool (1) Select (2) Depress

  2. Lines without a left-justified mnemonic get discarded upon re-read Dialog for Model Edit Flagging of short interatomic distances Space-group name Cell edges Cell angles Atom type Atom coordinates Output fields. Can be omitted from input or entered wrong. Editable in free format Used to bring constrained parameters to their constrained values like 1/3. Numeric data can be entered as fractions of integers or reals. Reals can use decimal or engineering notation. Example: -2.137, 7/23, 2D-1, 8.27E-3, 7.45/12.7D2 are valid expressions for any numerical data All numerical values in the Toolkit carry 64 bits, i.e. about 14 decimal digits. All digits typed in are interpreted up to that accuracy.

  3. Add a sodium atom at ½ ½ 0 Depressing UPDATE implements the change (2) Depress Depressing “next task” returns to modeling dialog without implementing changes (1) Type Free format. Only the atom type and coordinates are needed. Left-justified mnemonic To delete an atom, cut it and depress UPDATE.

  4. Structures can be imported from electronic journals in e.g. pdf format by cut-and-paste followed by slight editing to add the mnemonics. All non-ASCII characters get discarded, and thus ignored upon UPDATE. There is a special tool to read CIF files on the “More Tools” dialog, but even incorrectly formatted CIF files can still be imported using the “Edit model” dialog.

  5. End of tutorial for Edit model

More Related