Chapter 3: Importing and Exporting Structures and Data
Maestro 10.2 User Manual
55
Specifying the source of the structures: You can save structures directly from the Workspace
or write files containing structures from one or more project entries. To write out the contents
of the Workspace to a file, choose
Workspace (all atoms)
from the
Structure source to be
exported
option menu. This is equivalent to writing the included entries. If you only want the
displayed atoms to be written to a file, choose
Workspace (Displayed atoms only)
. The atoms
are written as a single structure, even if there are multiple entries in the Workspace. To write
out the entries that are selected in the Project Table, choose
Project Table (selected entries)
. If
there are no selected entries in the Project Table,
Workspace
is selected by default.
Specifying the properties to export: You can export all properties from the Project Table, the
properties that are shown in the Project Table, or the properties that you select, by choosing
All
,
Shown
, or
Selected
from the
Properties to be exported
option menu. To change the shown
properties, choose
Property
→
Show
in the
Project Table
panel. To select properties for export,
choose
Select
from the option menu, then click the
Select
button. A property selector opens, in
which you can choose the properties. The property selection is stored in the project for later
use and as a user preference. Initially, the selection is set to the shown properties.
The properties are written in the order in which they appear in the Project Table. You can
change the order of the properties in the
Reorder Properties
dialog box (see
Section 9.11.15 on
page 246
).
Exporting to single or multiple files: You can export entries to a single,
multi-structure file,
to multiple files each of which contains a single entry, or to multiple files each of which
contains all the entries from a single entry group. From the
Files
option menu, choose
Export
all entries to the same file
,
Export each entry to a different file
, or
Export each entry group to a
different file
. If you export to one of the Babel-supported formats, you can only export a single
structure to each file, so you must choose
Export all entries to a different file
. The exception is
XYZ (or MYZ) format, which supports multiple structures in a single file.
3.2.3
Exporting Multiple Files
If you want to save each entry or each entry group to a separate file, you must specify how to
name the files by choosing one of the naming schemes from the
File Names Are
option menu.
The naming schemes are described below.
Note:
Because entry names, entry titles, and group titles are not unique, choosing any option
that involves the names or titles does not guarantee that the file name is unique. You
must make sure that these names or titles are unique. Otherwise, Maestro will offer to
either overwrite a previously created file with the same name or to skip writing the file,
and in either case not all the entries will be exported.
Chapter 3: Importing and Exporting Structures and Data
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File name + entry name
File name + group title
If you choose
File name + entry name
or
File name + group title
, you must select a file or type
in a file stem. The entry name or group title and the file suffix are appended to the file stem. If
you choose a file name, the suffix is the suffix of that file name. For example, if you are
exporting the entries combination-3, combination-4, and combination-5 as separate files,
and you select the file structure.maegz, the new files are named
structure_combination-3.maegz
structure_combination-4.maegz
structure_combination-5.maegz
If you typed in the file stem HIV, the following files would be written, with the default exten-
sion .mae (or the extension for the selected file type):
HIV_combination-3.mae
HIV_combination-4.mae
HIV_combination-5.mae
File name + entry ID
File name + group ID
If you choose
File name + entry ID
or
File name + group ID
, you must select a file or type in a
file stem. The entry ID or group ID and the file suffix are appended to the file stem. If you
choose a file name, the suffix is the suffix of that file name. For example, if you are exporting
the entries with IDs 3, 4, and 5 to separate files, and you select the file structure.mae, the
new files are named
structure3.mae
structure4.mae
structure5.mae
File name + automatic number
If you select
File name + automatic number
, you must specify a filename. The files are given
the same name and extension as the selected file, but numbers are added in sequence to the
base file name. For the example above, with the file structure.mae, the new files are named
structure_1.mae
structure_2.mae
structure_3.mae