Diamond - How to use design schemes for organic linkers and inorganic building units
Diamond can save the picture settings for the whole picture or for a moiety of selected atoms, bonds, and/or polyhedra in a design scheme and apply such schemes later to other pictures, e.g. for a quicker and unique design in a working group or for a bunch of similar structures.
This article shows how to define a design scheme for certain building units, here for terephtalic acid as organic linker and an inorganic building unit (IBU) in a metal-organic framework (MOF).
Note: This requires Diamond version 5.1 or higher.
You can find the sample files here:
COD-1516287-MOF-5-280-K.cif
COD-1516287-MOF-5-280-K.diamdoc
COD-1516287-MOF-5-280-K-sky-blue-terephtalate.diamdoc
Note: This article is in preparation. This draft outlines the approach:
(Select fragment, Select polyhedron -> Create design scheme from selection
[Variant #1: all atoms either blue or yellow; variant #2 C atoms light blue, O dark blue; C atoms yellow, O orange] -> Edit design scheme -> Apply design scheme to selection)
See also "Scenario 4" in the article about design schemes from the Diamond manual:
Definition and application of "design schemes" (style sheets)
|