STFC
MPI für Kohlenforschung

University College London

Programming in ChemShell

ChemShell Utility Functions to manipulate data objects

Utility procedures (Tcl, C and FORTRAN-callable) to manipulate the data object representations within ChemShell. In this section the the general purpose routines (i.e. those not associated with a given type of data) are described.

matrix field transform zmatrix fragment
Tcl Command Arguments Function
matrix | field | transform | zmatrix | fragment tag [old | new | unknown] [persistence_class] Declare an object of the same type as the command name. persistence_class is either volatile or persistent, meaning the object is either only stored in memory, or written to disk if required.
list_object_types   list valid object types
list_objects   list all explicitly declared objects
list_all_objects   list objects (including those not accessible from Tcl)
get_object_table   returns a Tcl list of all declared objects
load_object type tag read object from disc to memory representation.
load_object_if_declared type tag read object from disc to memory representation if the object has been declared previously.
object_type tag return type of an object given its tag
delete_object tag delete an object
delete_all_objects [type] delete all objects. type is optional and restricts deletion to that type. If an object is declared several times, it is not deleted.
scan_file filename declare and load all objects contained in the file
copy_object to=tag from=tag type=type copy one object to another one
exec_module name command stdin Run a system command (includes timing, banner and flushing of memory-held objects to disk). stdin can be NULL if no additional standard in is required or it is included in the command.
flush_all_objects   Write all persistent objects to disk
flush_object tag Write the object specified by tag to disk (even if it is volatile)
chemerr message Tcl error command: write message to stderr, stop if in batch-mode





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