kim-api
2.1.1+v2.1.1.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulators. More...
Functions/Subroutines | |
recursive subroutine, public | kim_simulator_model_create (simulator_model_name, simulator_model_handle, ierr) |
Create a new KIM API SimulatorModel object. More... | |
recursive subroutine, public | kim_simulator_model_destroy (simulator_model_handle) |
Destroy a previously SimulatorModel::Create'd object. More... | |
recursive subroutine | kim_simulator_model_get_number_of_supported_species (simulator_model_handle, number_of_supported_species) |
Get the number of species supported by the SimulatorModel. More... | |
recursive subroutine | kim_simulator_model_get_supported_species (simulator_model_handle, index, species_name, ierr) |
Get a species name supported by the SimulatorModel. More... | |
recursive subroutine | kim_simulator_model_open_and_initialize_template_map (simulator_model_handle) |
Open and initialize the template map for simulator field line substitutions. More... | |
integer(c_int) recursive function | kim_simulator_model_template_map_is_open (simulator_model_handle) |
Determine if the template map is open. More... | |
recursive subroutine | kim_simulator_model_add_template_map (simulator_model_handle, key, value, ierr) |
Add a new key-value entry to the template map. More... | |
recursive subroutine | kim_simulator_model_close_template_map (simulator_model_handle) |
Close the template map and perform template substitutions. More... | |
recursive subroutine | kim_simulator_model_get_number_of_simulator_fields (simulator_model_handle, number_of_simulator_fields) |
Get the number of simulator fields provided by the SimulatorModel. More... | |
recursive subroutine | kim_simulator_model_get_simulator_field_metadata (simulator_model_handle, field_index, extent, field_name, ierr) |
Get the metadata for the simulator field of interest. More... | |
recursive subroutine | kim_simulator_model_get_simulator_field_line (simulator_model_handle, field_index, line_index, line_value, ierr) |
Get a line for the simulator field of interest with all template substitutions performed (Requires the template map is closed). More... | |
recursive subroutine | kim_simulator_model_get_parameter_file_directory_name (simulator_model_handle, directory_name) |
Get absolute path name of the temporary directory where parameter files provided by the simulator model are written. More... | |
recursive subroutine | kim_simulator_model_get_specification_file_name (simulator_model_handle, specification_file_name) |
Get the SimulatorModel's specification file basename (file name without path). The file is located in the SimulatorModel's parameter file directory. More... | |
recursive subroutine | kim_simulator_model_get_number_of_parameter_files (simulator_model_handle, number_of_parameter_files) |
Get the number of parameter files provided by the SimulatorModel. More... | |
recursive subroutine | kim_simulator_model_get_parameter_file_name (simulator_model_handle, index, parameter_file_name, ierr) |
Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory. More... | |
recursive subroutine | kim_simulator_model_set_simulator_buffer_pointer (simulator_model_handle, ptr) |
Set the Simulator's buffer pointer within the SimulatorModel object. More... | |
recursive subroutine | kim_simulator_model_get_simulator_buffer_pointer (simulator_model_handle, ptr) |
Get the Simulator's buffer pointer from the SimulatorModel object. More... | |
recursive subroutine | kim_simulator_model_to_string (simulator_model_handle, string) |
Get a string representing the internal state of the SimulatorModel object. More... | |
recursive subroutine | kim_simulator_model_set_log_id (simulator_model_handle, log_id) |
Set the identity of the Log object associated with the SimulatorModel object. More... | |
recursive subroutine | kim_simulator_model_push_log_verbosity (simulator_model_handle, log_verbosity) |
Push a new LogVerbosity onto the SimulatorModel object's Log object verbosity stack. More... | |
recursive subroutine | kim_simulator_model_pop_log_verbosity (simulator_model_handle) |
Pop a LogVerbosity from the SimulatorModel object's Log object verbosity stack. More... | |
Variables | |
type(kim_simulator_model_handle_type), save, public, protected | kim_simulator_model_null_handle |
NULL handle for use in comparisons. More... | |
Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulators.
recursive subroutine kim_simulator_model_module::kim_simulator_model_add_template_map | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
character(len=*, kind=c_char), intent(in) | key, | ||
character(len=*, kind=c_char), intent(in) | value, | ||
integer(c_int), intent(out) | ierr | ||
) |
Add a new key-value entry to the template map.
Definition at line 544 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_close_template_map | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle | ) |
Close the template map and perform template substitutions.
Definition at line 577 of file kim_simulator_model_module.f90.
recursive subroutine, public kim_simulator_model_module::kim_simulator_model_create | ( | character(len=*, kind=c_char), intent(in) | simulator_model_name, |
type(kim_simulator_model_handle_type), intent(out) | simulator_model_handle, | ||
integer(c_int), intent(out) | ierr | ||
) |
Create a new KIM API SimulatorModel object.
Definition at line 337 of file kim_simulator_model_module.f90.
recursive subroutine, public kim_simulator_model_module::kim_simulator_model_destroy | ( | type(kim_simulator_model_handle_type), intent(inout) | simulator_model_handle | ) |
Destroy a previously SimulatorModel::Create'd object.
Definition at line 363 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_number_of_parameter_files | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(out) | number_of_parameter_files | ||
) |
Get the number of parameter files provided by the SimulatorModel.
Definition at line 778 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_number_of_simulator_fields | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(out) | number_of_simulator_fields | ||
) |
Get the number of simulator fields provided by the SimulatorModel.
Definition at line 603 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_number_of_supported_species | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(out) | number_of_supported_species | ||
) |
Get the number of species supported by the SimulatorModel.
Definition at line 426 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_parameter_file_directory_name | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
character(len=*, kind=c_char), intent(out) | directory_name | ||
) |
Get absolute path name of the temporary directory where parameter files provided by the simulator model are written.
Definition at line 711 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_parameter_file_name | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(in) | index, | ||
character(len=*, kind=c_char), intent(out) | parameter_file_name, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory.
Definition at line 808 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_simulator_buffer_pointer | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
type(c_ptr), intent(out) | ptr | ||
) |
Get the Simulator's buffer pointer from the SimulatorModel object.
Definition at line 874 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_simulator_field_line | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(in), value | field_index, | ||
integer(c_int), intent(in), value | line_index, | ||
character(len=*, kind=c_char), intent(out) | line_value, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get a line for the simulator field of interest with all template substitutions performed (Requires the template map is closed).
Definition at line 672 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_simulator_field_metadata | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(in) | field_index, | ||
integer(c_int), intent(out) | extent, | ||
character(len=*, kind=c_char), intent(out) | field_name, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the metadata for the simulator field of interest.
Definition at line 633 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_specification_file_name | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
character(len=*, kind=c_char), intent(out) | specification_file_name | ||
) |
Get the SimulatorModel's specification file basename (file name without path). The file is located in the SimulatorModel's parameter file directory.
Definition at line 744 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_get_supported_species | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
integer(c_int), intent(in) | index, | ||
character(len=*, kind=c_char), intent(out) | species_name, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get a species name supported by the SimulatorModel.
Definition at line 456 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_open_and_initialize_template_map | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle | ) |
Open and initialize the template map for simulator field line substitutions.
Definition at line 492 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_pop_log_verbosity | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle | ) |
Pop a LogVerbosity from the SimulatorModel object's Log object verbosity stack.
Definition at line 988 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_push_log_verbosity | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
type(kim_log_verbosity_type), intent(in) | log_verbosity | ||
) |
Push a new LogVerbosity onto the SimulatorModel object's Log object verbosity stack.
Definition at line 959 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_set_log_id | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
character(len=*, kind=c_char), intent(in) | log_id | ||
) |
Set the identity of the Log object associated with the SimulatorModel object.
Definition at line 931 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_set_simulator_buffer_pointer | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
type(c_ptr), intent(in) | ptr | ||
) |
Set the Simulator's buffer pointer within the SimulatorModel object.
Definition at line 846 of file kim_simulator_model_module.f90.
integer(c_int) recursive function kim_simulator_model_module::kim_simulator_model_template_map_is_open | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle | ) |
Determine if the template map is open.
Definition at line 518 of file kim_simulator_model_module.f90.
recursive subroutine kim_simulator_model_module::kim_simulator_model_to_string | ( | type(kim_simulator_model_handle_type), intent(in) | simulator_model_handle, |
character(len=*, kind=c_char), intent(out) | string | ||
) |
Get a string representing the internal state of the SimulatorModel object.
Definition at line 901 of file kim_simulator_model_module.f90.
type(kim_simulator_model_handle_type), save, public, protected kim_simulator_model_module::kim_simulator_model_null_handle |
NULL handle for use in comparisons.
Definition at line 90 of file kim_simulator_model_module.f90.