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