chemobj class

chemobj class objecthandle

Returns the class or Tcl command name associated with the major object identified by the handle. This command may also be invoked as chemobj tclcommand.

chemobj eval

chemobj eval subcommandname objecthandle ?args?...

Execute the Tcl command associated with the object. The subcommand name, object handle and optional arguments are all passed to that object-specific command in that order.

This command is intended to make it easier to exploit the regular structure of the chemistry Tcl commands, providing an easy method to invoke the same functionality on different kinds of major objects without the need to inspect the handles or perform other checks to identify the object type. This command invokes the original class command. It does not perform error checking on its own. It is only safe to be used with subcommands which use identical syntax, or at least an identical syntax with a specific argument set, for all object classes a script is expected to encounter.

Example:

chemobj eval purge $handle $proplist

Above command purges the properties in the list from the passed object, regardless whether the object is, for example, an ensemble, a reaction, a dataset or a table.

chemobj get

chemobj get class/handle attribute

Query information on a chemistry object class. The identifier may either be a class name, as returned by chemobj list , or, for major objects, a valid object handle. The following attributes are recognized:

• address_city
  The city part of the author contact address.
• address_country
  The country part of the author contact address, following the ISO3166 standard.
• address_state
  The state part of the author contact address. Empty if not applicable.
• address_street
  The street address part of the author contact address. Includes floor, house number, etc.
• address_zip
  The ZIP code or other applicable postal code of the author contact address.
• affiliation
  The institution the author works for.
• affiliationduns
  The DUNS registration ID of the affiliated institution. This is primarily useful for US government projects.
• affiliationurl
  The URL of the affiliated institution.
• author
  The author of the object class.
• authorurl
  A URL with information on the author, or an empty string if unset.
• class
  The class name of the object class, which is also the name of the associated Tcl command. This is the same as the tclcommand attribute.
• classuuid
  The base class UUID of this object class.
• comment
  A free-form string comment on the object class.
• date
  The data the module source was last modified.
• doi
  A digital object identifier for the object class, if defined.
• email
  The email address of the author of the object class.
• infourl
  A URL with information on the object class, or an empty string if unset.
• keywords
  A list of keywords associated with the object class.
• labelproperty
  The name of the property which is used for set minor object labels, e.g. A_LABEL for the atom class, and an empty string for ensembles.
• license
  The license class associated with this object class. Setting the license to a standard type updates the associated URL with a standard location.
• licenseurl
  A URL with details about the object class license.
• literature
  A free-form literature reference.
• name
  The primary name of the object class.
• orcid
  The ORCID code of the author (see www.orcid.org).
• ownerclass
  The class name of the major object which controls objects of this class, e.g ens for atom. For major objects, the class and owner class are the same.
• path
  The repository path for displaying hierarchical repository trees. This attribute is independent of any file system paths.
• phone
  A contact phone number of the author.
• propertyprefix
  The standard prefix (without the underscore) for the names of properties associated with this object class.
• references
  Cross references of the object class. This is a nested list of class UUID s and reference type tags.
• regid
  A numerical registration ID assigned to registered object classes.
• tclcommand
  The same as the class attribute.
• version
  The version of the object class. This is a string in a 1.2.3 (or shortened) style
• versionuuid
  The UUID associated with this object class version.

chemobj list

chemobj list ?pattern?

List the currently loaded chemistry object classes with their primary name.

chemobj pythoncommand

chemobj pythoncommand objecthandle

Returns the Python class associated with the major object identified by the handle. This command may also be invoked as chemobj pythonclass .

chemobj tclcommand

chemobj tclcommand objecthandle

Returns the class or Tcl command name associated with the major object identified by the handle. This command may also be invoked as chemobj class.