Loading doc/src/atc_atom_element_map.rst 0 → 100644 +41 −0 Original line number Diff line number Diff line .. index:: fix_modify AtC atom_element_map fix_modify AtC atom_element_map command ======================================= Syntax """""" .. parsed-literal:: fix_modify <AtC fixID> atom_element_map <eulerian|lagrangian> [<frequency>] * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * atom_element_map = name of the AtC sub-command * *eulerian* or *lagrangian* = frame of reference * frequency = frequency of updating atom-to-continuum maps based on the current configuration - (only for eulerian) Examples """""""" .. code-block:: LAMMPS fix_modify atc atom_element_map eulerian 100 Description """"""""""" Changes frame of reference from *eulerian* to *lagrangian* or vice versa and sets the frequency for which the map from atoms to elements is reformed and all the attendant data is recalculated. Restrictions """""""""""" Cannot change map type after initialization. Default """"""" *lagrangian* doc/src/atc_boundary_type.rst +1 −1 Original line number Diff line number Diff line .. index:: fix_modify AtC boundary type fix_modify AtC boundary type command ============================================= ==================================== Syntax """""" Loading doc/src/atc_electron_integration.rst +4 −4 Original line number Diff line number Diff line Loading @@ -12,8 +12,8 @@ Syntax * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * extrinsic electron_integration = name of the AtC sub-command * integration\_type = *explicit* or *implicit* or *steadydescriptor* * num\_subcycle\_steps = number of subcycle steps for the electron time integration (optional) * integration_type = *explicit* or *implicit* or *steadydescriptor* * num_subcycle_steps = number of subcycle steps for the electron time integration (optional) Examples Loading @@ -35,10 +35,10 @@ dynamics. Restrictions """""""""""" For use only with the two\_temperature type of the AtC fix (see For use only with the two_temperature type of the AtC fix (see :doc:`fix atc <fix_atc>` command) Default """"""" *implicit* and *subcycle\_steps* = 1 *implicit* and *subcycle_steps* = 1 doc/src/atc_internal_element_set.rst 0 → 100644 +51 −0 Original line number Diff line number Diff line .. index:: fix_modify AtC internal_element_set fix_modify AtC internal_element_set command =========================================== Syntax """""" .. parsed-literal:: fix_modify <AtC fixID> internal_element_set <element_set_name> * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * internal_element_set = name of the AtC sub-command * element_set_name = name of element set defining internal region, or *off* Examples """""""" .. code-block:: LAMMPS fix_modify AtC internal_element_set myElementSet fix_modify AtC internal_element_set off Description """"""""""" Enables AtC to base the region for internal atoms to be an element set. If no ghost atoms are used, all the AtC atoms must be constrained to remain in this element set by the user, e.g., with walls. If boundary atoms are used in conjunction with Eulerian atom maps AtC will partition all atoms of a boundary or internal type to be of type internal if they are in the internal region or to be of type boundary otherwise. Restrictions """""""""""" If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian reset frequency must be an integer multiple of the Lammps reneighbor frequency. Related AtC Sub-commands """""""""""""""""""""""" - :doc:`fix_modify AtC atom_element_map <atc_atom_element_map>` - :doc:`fix_modify AtC boundary type <atc_boundary_type>` Default """"""" *off* doc/src/atc_mesh_add_to_nodeset.rst +1 −1 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ Syntax fix_modify <AtC fixID> mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * mesh create\_nodeset = name of the AtC sub-command * mesh create_nodeset = name of the AtC sub-command * id = id to assign to the collection of FE nodes * <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains the desired nodes to be added Loading Loading
doc/src/atc_atom_element_map.rst 0 → 100644 +41 −0 Original line number Diff line number Diff line .. index:: fix_modify AtC atom_element_map fix_modify AtC atom_element_map command ======================================= Syntax """""" .. parsed-literal:: fix_modify <AtC fixID> atom_element_map <eulerian|lagrangian> [<frequency>] * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * atom_element_map = name of the AtC sub-command * *eulerian* or *lagrangian* = frame of reference * frequency = frequency of updating atom-to-continuum maps based on the current configuration - (only for eulerian) Examples """""""" .. code-block:: LAMMPS fix_modify atc atom_element_map eulerian 100 Description """"""""""" Changes frame of reference from *eulerian* to *lagrangian* or vice versa and sets the frequency for which the map from atoms to elements is reformed and all the attendant data is recalculated. Restrictions """""""""""" Cannot change map type after initialization. Default """"""" *lagrangian*
doc/src/atc_boundary_type.rst +1 −1 Original line number Diff line number Diff line .. index:: fix_modify AtC boundary type fix_modify AtC boundary type command ============================================= ==================================== Syntax """""" Loading
doc/src/atc_electron_integration.rst +4 −4 Original line number Diff line number Diff line Loading @@ -12,8 +12,8 @@ Syntax * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * extrinsic electron_integration = name of the AtC sub-command * integration\_type = *explicit* or *implicit* or *steadydescriptor* * num\_subcycle\_steps = number of subcycle steps for the electron time integration (optional) * integration_type = *explicit* or *implicit* or *steadydescriptor* * num_subcycle_steps = number of subcycle steps for the electron time integration (optional) Examples Loading @@ -35,10 +35,10 @@ dynamics. Restrictions """""""""""" For use only with the two\_temperature type of the AtC fix (see For use only with the two_temperature type of the AtC fix (see :doc:`fix atc <fix_atc>` command) Default """"""" *implicit* and *subcycle\_steps* = 1 *implicit* and *subcycle_steps* = 1
doc/src/atc_internal_element_set.rst 0 → 100644 +51 −0 Original line number Diff line number Diff line .. index:: fix_modify AtC internal_element_set fix_modify AtC internal_element_set command =========================================== Syntax """""" .. parsed-literal:: fix_modify <AtC fixID> internal_element_set <element_set_name> * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * internal_element_set = name of the AtC sub-command * element_set_name = name of element set defining internal region, or *off* Examples """""""" .. code-block:: LAMMPS fix_modify AtC internal_element_set myElementSet fix_modify AtC internal_element_set off Description """"""""""" Enables AtC to base the region for internal atoms to be an element set. If no ghost atoms are used, all the AtC atoms must be constrained to remain in this element set by the user, e.g., with walls. If boundary atoms are used in conjunction with Eulerian atom maps AtC will partition all atoms of a boundary or internal type to be of type internal if they are in the internal region or to be of type boundary otherwise. Restrictions """""""""""" If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian reset frequency must be an integer multiple of the Lammps reneighbor frequency. Related AtC Sub-commands """""""""""""""""""""""" - :doc:`fix_modify AtC atom_element_map <atc_atom_element_map>` - :doc:`fix_modify AtC boundary type <atc_boundary_type>` Default """"""" *off*
doc/src/atc_mesh_add_to_nodeset.rst +1 −1 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ Syntax fix_modify <AtC fixID> mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> * AtC fixID = ID of :doc:`fix atc <fix_atc>` instance * mesh create\_nodeset = name of the AtC sub-command * mesh create_nodeset = name of the AtC sub-command * id = id to assign to the collection of FE nodes * <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains the desired nodes to be added Loading
