Diamond Version 5 User Manual: Automatic, assisted, and manual picture creation

Automatic vs. manual picture creation

This article is about:
- The difference between automatic picture creation and the several ways to build up a structure picture manually.
- Options if and how to create a picture automatically (proposal or by scheme or from Auto Picture Creator settings).
- Status of what happens when picture start now shown and changeable in status bar.
- Improvements in structure picture proposals.
- Applications of building and design schemes.

Previous article: Connection parameters
Next article: Picture Creation Assistant

Overview

This article and the following articles are about the difference between automatic (or assisted) picture creation and the several ways to build up a structure picture manually step by step.

The Picture Creation Assistant helps you to create a (new) structure picture. It is a multiple page dialog that enables you to build up and design your picture step-by-step.

A variant of this assistant, the Auto Picture Creator, can create pictures automatically or according to a user-defined strategy, a so-called "building scheme". This is helpful when you frequently change the structural parameters or browse through data sets from crystal structure databases.

Besides this Diamond has a proposal for both structure building and design, which you can access from several locations, in general from the Picture menu through the Create Proposed Picture command.

Picture Start Settings in Options dialog

The File Import Assistant shows options, if and how far to create a structure picture for every dataset in a non-Diamond input file on the page "Picture creation". But if you disable the File Import Assistant to be launched when opening a non-Diamond file, these options are not reachable.

To make these options available every time, the picture start options are available from the Options command from the Tools menu which opens the dialog with several global settings and the picture start options on the Picture Start page:

Picture start options with building scheme "Packing diagram 1" and design scheme "Ellipsoid plot, colored" to be executed when a structure file (e.g. a CIF) is opened

Maximum dataset count to start a picture each
Diamond can create one picture object for a structure data set each. If the imported file contains a lot of structure data sets, it may be better to first get an overlook over the data sets and start a structure picture only on interest. The number in the input field is the maximum number of data sets in an imported file where Diamond automatically starts a picture object each.

Different choices for crystal and molecular structures

The settings differentiate for crystal structures and "molecular" structures (atoms and optionally bonds defined in an input file with no cell parameters and no space group). For a crystal structure you can choose between:
- Create a blank picture: That is the preferred solution, if you want to build up the structure picture yourself from scratch.
- Launch the Picture Creation Assistant: This launches the multi-page dialog that guides you how to build and design your picture.
- Create a picture proposed from structure parameters: This executes Diamond's proposal basing upon its analysis of the structural parameters.
- Run a (user-defined) scheme: This executes one of the building schemes that you have previously defined, optionally along with a previously defined design scheme.
- Use the Auto Picture Creator: This activates the "Auto Picture Creator" and executes the settings currently defined there.

The option "Use the Auto Picture Creator" is pre-set whenever the Auto Picture Creator is active. With other words: The Auto Picture Creator acitivity flag supersedes the picture start options or changes them to "Use the Auto Picture Creator". Cf. the article "Auto Picture Creator".

If the structure is just a "molecular" structure, the default is to create all atoms defined there directly (along with the bonds, if any). Clear the checkmark at "Automatically create all atoms and bonds, if structure has no cell and space group", if you want to start with a blank picture of your molecular structure instead.

Picture Start Infos in status bar

There are several informations available from the status bar, amongst them the status of the "picture start options". The pane associated with the picture start options show a symbol (at the moment: text) indicating the current options. You can get extended informations when you move the mouse cursor over the pane.

Status bar indicating that picture start options execute building scheme "Packing diagram 1" along with design scheme "Ellipsoid plot, colored" when a structure file (e.g. a CIF) is opened. The Auto Picture Creator pane right beneath shows "Manual" indicating that Auto Picture Creator is not active.

If the Auto Picture Creator is active, this is indicated in the status bar pane right beneath the picture start options pane. This is important, because the docking pane may be closed or hidden, although the Auto Picture Creator is active.

The simplest way to define or change what to happen before opening a non-Diamond (e.g. CIF) file is to click the right mouse button on the picture start options status bar pane. This will open a context menu with several options.

Improvements in structure picture proposals

The option "Create a picture proposed from structure parameters" uses a building scheme "Proposal" that Diamond evaluates from the structural parameters. The "Proposal" is also available in the building scheme list, cf. the article "Building Schemes and Picture Creation Assistant". The evaluation has been improved since version 3 and is being further improved during the Diamond 5 development.

Applications of building and design schemes

Besides running a building scheme or applying a design scheme with a single command (or toolbar click), schemes can be used for:
(1) Create a picture building from a pre-defined scheme when opening a (e.g. CIF) file, that means automatically create a structure picture by applying a batch of certain building commands -- optionally along with a design scheme. Cf. the articles Building schemes and Definition and application of "design schemes" (style sheets).
(2) Using pre-defined settings for "Auto Picture Creator". Cf. article "Auto Picture Creator".
(3) Automatic update of a structure picture when structural parameters change -- especially in the "Watch" function. ("Watch" means: Diamond controls changes of structural parameters in a file, e.g. a structure solution or refinement process.) -- But note: This "Watch" function will come in one of the minor updates 5.x of Diamond.

Previous article: Connection parameters
Next article: Picture Creation Assistant