Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulators. More...

#include <KIM_SimulatorModel.hpp>

Public Member Functions
void	GetSimulatorNameAndVersion (std::string const const simulatorName, std::string const const simulatorVersion) const
	Get the SimulatorModel's simulator name and version. More...

void	GetNumberOfSupportedSpecies (int *const numberOfSupportedSpecies) const
	Get the number of species supported by the SimulatorModel. More...

int	GetSupportedSpecies (int const index, std::string const **const speciesName) const
	Get a species name supported by the SimulatorModel. More...

void	OpenAndInitializeTemplateMap ()
	Open and initialize the template map for simulator field line substitutions. More...

int	TemplateMapIsOpen () const
	Determine if the template map is open. More...

int	AddTemplateMap (std::string const &key, std::string const &value)
	Add a new key-value entry to the template map. More...

void	CloseTemplateMap ()
	Close the template map and perform template substitutions. More...

void	GetNumberOfSimulatorFields (int *const numberOfSimulatorFields) const
	Get the number of simulator fields provided by the SimulatorModel. More...

int	GetSimulatorFieldMetadata (int const fieldIndex, int const extent, std::string const *const fieldName) const
	Get the metadata for the simulator field of interest. More...

int	GetSimulatorFieldLine (int const fieldIndex, int const lineIndex, std::string const **const lineValue) const
	Get a line for the simulator field of interest with all template substitutions performed (Requires the template map is closed). More...

void	GetParameterFileDirectoryName (std::string const **const directoryName) const
	Get absolute path name of the temporary directory where parameter files provided by the simulator model are written. More...

void	GetSpecificationFileName (std::string const **const specificationFileName) const
	Get the SimulatorModel's specification file basename (file name without path). The file is located in the SimulatorModel's parameter file directory. More...

void	GetNumberOfParameterFiles (int *const numberOfParameterFiles) const
	Get the number of parameter files provided by the SimulatorModel. More...

int	GetParameterFileName (int const index, std::string const **const parameterFileName) const
	Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory. More...

int	GetParameterFileBasename (int const index, std::string const **const parameterFileBasename) const
	Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory. More...

void	SetSimulatorBufferPointer (void *const ptr)
	Set the Simulator's buffer pointer within the SimulatorModel object. More...

void	GetSimulatorBufferPointer (void **const ptr) const
	Get the Simulator's buffer pointer from the SimulatorModel object. More...

std::string const &	ToString () const
	Get a string representing the internal state of the SimulatorModel object. More...

void	SetLogID (std::string const &logID)
	Set the identity of the Log object associated with the SimulatorModel object. More...

void	PushLogVerbosity (LogVerbosity const logVerbosity)
	Push a new LogVerbosity onto the SimulatorModel object's Log object verbosity stack. More...

void	PopLogVerbosity ()
	Pop a LogVerbosity from the SimulatorModel object's Log object verbosity stack. More...

Static Public Member Functions
static int	Create (std::string const &simulatorModelName, SimulatorModel **const simulatorModel)
	Create a new KIM API SimulatorModel object. More...

static void	Destroy (SimulatorModel **const simulatorModel)
	Destroy a previously SimulatorModel::Create'd object. More...

Detailed Description

Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulators.

Simulator Models (SMs) are a mechanism by which the KIM API provides support for models that are implemented natively in simulation codes ("Simulators"). An SM consists of all the information and data required to use the model from within its simulator. This includes a specification file in EDN format (see https://openkim.org/about-edn/) containing instructions and settings that must be specified for the simulator to define and use the model, and one or more parameter files. The KIM API SimulatorModel model object provides a generic interface to access the parameter files and the contents of the specification file. Each simulator may define its own set of "simulator fields" that contain simulator-specific content for the model's setup. A simulator field consists of zero or more "lines". Each line is a string containing information that is meaningful to the simulator. To allow the simulator to specialize the field lines based on user input, the SimulatorModel interface provides a template substitution mechanism. Each simulator field line may contain template tags of the form "@<key>@" and will be replaced by an appropriate value provided by the SimulatorModel object or the simulator.

The KIM API defines the following set of standard template key-value entries:

parameter-file-dir, with a value equal to the absolute path name of the SimulatorModel's temporary parameter file directory. This directory is created when the SimulatorModel object is SimulatorModel::Create'd and is removed when the object is SimulatorModel::Destroy'd.
parameter-file-basename-# (# ranges from 1 to the SimulatorModel's number of parameter files), with a value equal to the basename (file name without path) of the corresponding parameter file. (Parameter file ordering is defined by the order files are listed in the SMs CMakeLists.txt file.)
parameter-file-# (# ranges from 1 to the SimulatorModel's number of parameter files), with a value equal to the full absolute file name (path and base name) of the corresponding parameter file.

To facilitate backward-compatibility, the schema of the specification file is explicitly versioned. Each version of the schema is documented here.

`kim-api-sm-schema-version = 1` (Since 2.1):

The specification file consists of a single EDN Map. Each key-value pair in the map has a key element-type of string. The following list gives the required key values and the element-type of their corresponding value:

"kim-api-sm-schema-version", integer
"model-name", string
"simulator-name", string
"simulator-version", string
"supported-species", string

The "model-name" string value must be identical to the SimulatorModel's name. The "supported-species" string value is a space separated list of labels that identify the species supported by the model. The KIM API does not impose any additional constraints on these species labels.

All other key-value pairs in the EDN map are "simulator fields" which must have a value with element-type string or vector. If a vector of length zero or greater is provided, each element of the vector must have element-type string.

Example of kim-api-sm-schema-version = 1 file format

{
  "kim-api-sm-schema-version" 1
  "model-name" "Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu"
  "simulator-name" "LAMMPS"
  "simulator-version" "12 Dec 2018"
  "supported-species" "Pb Au"
  "units" "metal"
  "model-defn" [ "pair_style lj/cut 10.4057000"
                 "variable alchemy_mapping index @<atom-type-sym-list>@"
                 "variable alchemy_curr_type loop 10000"
                 "include @<parameter-file-1>@"
                 "pair_modify mix arithmetic"
               ]
}

In this example the "units" and "model-defn" key-value pairs are "simulator fields" whose format is defined by the LAMMPS kim_init command. There are also two examples of template tags: "@<atom-type-sym-list>@", which is defined by the LAMMPS simulator, and "@<parameter-file-1>@", which is defined by the SimulatorModel object.

See also: KIM_SimulatorModel, kim_simulator_model_module::kim_simulator_model_handle_type

Since: 2.1

Definition at line 138 of file KIM_SimulatorModel.hpp.

Member Function Documentation

◆ AddTemplateMap()

int KIM::SimulatorModel::AddTemplateMap	(	std::string const &	key,
		std::string const &	value
	)

Add a new key-value entry to the template map.

As part of the SimulatorModel::Create'ion of a SimulatorModel object its template map is opened and initialized by (internally) executing a call to OpenAndInitializeTemplateMap(). The AddTemplateMap() routine allows new key-value entries to be added to the open template map.

Once the CloseTemplateMap() routine is executed, the map entries are used to perform template substitution on the simulator field line strings. In each simulator field line and for each map key-value entry, when key, surrounded by the template tags "@<" and ">@", is found it will be replaced by value. For example, if key is my-key, and value is the-result, then wherever the string @<my-key>@ is found within a simulator field line it will be replaced by the string the-result.

Parameters

[in]	key	The `key` value. Must consist only of digits (0-9), lower case letters (a-z), and dashes (-).
[in]	value	The `value` value. All valid strings are allowed.

Returns: true if the template map has been closed by a call to CloseTempateMap().; true if key contains invalid characters.; false otherwise.

See also: KIM_SimulatorModel_AddTemplateMap, kim_simulator_model_module::kim_add_template_map

Since: 2.1

◆ CloseTemplateMap()

void KIM::SimulatorModel::CloseTemplateMap ( )

Close the template map and perform template substitutions.

Close the template map and use the map entries to perform search-and-replace substitutions on all simulator field lines. The template map must be closed to access the simulator field lines via GetSimulatorFieldLine().

See also: KIM_SimulatorModel_CloseTemplateMap, kim_simulator_model_module::kim_close_template_map

Since: 2.1

◆ Create()

static int KIM::SimulatorModel::Create	(	std::string const &	simulatorModelName,
		SimulatorModel **const	simulatorModel
	)

static

Create a new KIM API SimulatorModel object.

Allocates a new KIM API SimulatorModel object for use by a Simulator.

Parameters

[in]	simulatorModelName	The name of the SimulatorModel to be created.
[out]	simulatorModel	Pointer to the newly created SimulatorModel object.

Note: The value of simulatorModelName is required to be a valid C-identifier.

Returns: true if the KIM API is unable to allocate a new log object.; true if the requested simulator model's library cannot be found, opened, is of the wrong type, or has some other problem.; true if the simulator model's parameter files cannot be written to scratch space.; true if the simulator model's specification file is invalid EDN, is written in an unsupported schema version, or does not provide all required data.; false otherwise.

Postcondition: simulatorModel == NULL if an error occurs.

See also: KIM_SimulatorModel_Create, kim_simulator_model_module::kim_simulator_model_create

Since: 2.1

◆ Destroy()

static void KIM::SimulatorModel::Destroy ( SimulatorModel **const simulatorModel )

static

Destroy a previously SimulatorModel::Create'd object.

Deallocate the SimulatorModel object.

Parameters

[in,out] simulatorModel Pointer to the SimulatorModel object.

Precondition: *simulatorModel points to a previously created KIM API SimulatorModel object.

Postcondition: *simulatorModel == NULL.

See also: KIM_SimulatorModel_Destroy, kim_simulator_model_module::kim_simulator_model_destroy

◆ GetNumberOfParameterFiles()

void KIM::SimulatorModel::GetNumberOfParameterFiles ( int *const numberOfParameterFiles ) const

Get the number of parameter files provided by the SimulatorModel.

Parameters

[out] numberOfParameterFiles The number of parameter files.

See also: KIM_SimulatorModel_GetNumberOfParameterFiles, kim_simulator_model_module::kim_get_number_of_parameter_files

Since: 2.1

◆ GetNumberOfSimulatorFields()

void KIM::SimulatorModel::GetNumberOfSimulatorFields ( int *const numberOfSimulatorFields ) const

Get the number of simulator fields provided by the SimulatorModel.

Parameters

[out] numberOfSimulatorFields The number of simulator fields provided by the SimulatorModel.

See also: KIM_SimulatorModel_GetNumberOfSimulatorFields, kim_simulator_model_module::kim_get_number_of_simulator_fields

Since: 2.1

◆ GetNumberOfSupportedSpecies()

void KIM::SimulatorModel::GetNumberOfSupportedSpecies ( int *const numberOfSupportedSpecies ) const

Get the number of species supported by the SimulatorModel.

Parameters

[out] numberOfSupportedSpecies The number of species supported by the Simulator Model.

See also: KIM_SimulatorModel_GetNumberOfSupportedSpecies, kim_simulator_model_module::kim_get_number_of_supported_species

Since: 2.1

◆ GetParameterFileBasename()

int KIM::SimulatorModel::GetParameterFileBasename	(	int const	index,
		std::string const **const	parameterFileBasename
	)		const

Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory.

Parameters

[in]	index	Zero-based index for the parameter file of interest.
[out]	parameterFileBasename	Basename (file name without path) of the parameter file.

Postcondition: parameterFileBasename is unchanged if an error occurs.

Returns: true if index is invalid.; false otherwise.

See also: KIM_SimulatorModel_GetParameterFileBasename, kim_simulator_model_module::kim_get_parameter_file_basename

Since: 2.2

◆ GetParameterFileDirectoryName()

void KIM::SimulatorModel::GetParameterFileDirectoryName ( std::string const **const directoryName ) const

Get absolute path name of the temporary directory where parameter files provided by the simulator model are written.

Parameters

[out] directoryName The absolute path name of the SimulatorModel's temporary parameter file directory.

See also: KIM_SimulatorModel_GetParameterFileDirectoryName, kim_simulator_model_module::kim_get_parameter_file_directory_name

Since: 2.1

◆ GetParameterFileName()

int KIM::SimulatorModel::GetParameterFileName	(	int const	index,
		std::string const **const	parameterFileName
	)		const

Get the basename (file name without path) of a particular parameter file. The file is located in the SimulatorModel's parameter file directory.

Parameters

[in]	index	Zero-based index for the parameter file of interest.
[out]	parameterFileName	Basename (file name without path) of the parameter file.

Postcondition: parameterFileName is unchanged if an error occurs.

Returns: true if index is invalid.; false otherwise.

See also: KIM_SimulatorModel_GetParameterFileName, kim_simulator_model_module::kim_get_parameter_file_name

Since: 2.1

Deprecated:: As of 2.2. Please use GetParameterFileBasename() instead.

◆ GetSimulatorBufferPointer()

void KIM::SimulatorModel::GetSimulatorBufferPointer ( void **const ptr ) const

Get the Simulator's buffer pointer from the SimulatorModel object.

Parameters

[out] ptr The simulator buffer data pointer.

Note: ptr == NULL if the simulator has not previously called SimulatorModel::SetSimulatorBufferPointer.

See also: KIM_SimulatorModel_GetSimulatorBufferPointer, kim_simulator_model_module::kim_get_simulator_buffer_pointer

Since: 2.1

◆ GetSimulatorFieldLine()

int KIM::SimulatorModel::GetSimulatorFieldLine	(	int const	fieldIndex,
		int const	lineIndex,
		std::string const **const	lineValue
	)		const

Get a line for the simulator field of interest with all template substitutions performed (Requires the template map is closed).

Parameters

[in]	fieldIndex	Zero-based index of the simulator field of interest.
[in]	lineIndex	Zero-based index of the line of interest.
[out]	lineValue	The value of the simulator field line.

Postcondition: lineValue is unchanged if an error occurs.

Returns: true if the template map is open.; true if fieldIndex is invalid.; true if lineIndex is invalid.; false otherwise.

See also: KIM_SimulatorModel_GetSimulatorFieldLine, kim_simulator_model_module::kim_get_simulator_field_line

Since: 2.1

◆ GetSimulatorFieldMetadata()

int KIM::SimulatorModel::GetSimulatorFieldMetadata	(	int const	fieldIndex,
		int *const	extent,
		std::string const **const	fieldName
	)		const

Get the metadata for the simulator field of interest.

Parameters

[in]	fieldIndex	Zero-based index of the simulator field of interest.
[out]	extent	Number of lines in the simulator field of interest.
[out]	fieldName	Name of the simulator field.

Precondition: extent and fieldName may be NULL if the corresponding value is not needed.

Postcondition: extent and fieldName are unchanged if an error occurs.

Returns: true if fieldIndex is invalid.; false otherwise.

See also: KIM_SimulatorModel_GetSimulatorFieldMetadata, kim_simulator_model_module::kim_get_simulator_field_metadata

Since: 2.1

◆ GetSimulatorNameAndVersion()

void KIM::SimulatorModel::GetSimulatorNameAndVersion	(	std::string const **const	simulatorName,
		std::string const **const	simulatorVersion
	)		const

Get the SimulatorModel's simulator name and version.

Parameters

[out]	simulatorName	Simulator name.
[out]	simulatorVersion	Simulator version.

Precondition: simulatorName and simulatorVersion may be NULL if the cooresponding value is not needed.

See also: KIM_SimulatorModel_GetSimulatorNameAndVersion, kim_simulator_model_module::kim_get_simulator_name_and_version

Since: 2.1

◆ GetSpecificationFileName()

void KIM::SimulatorModel::GetSpecificationFileName ( std::string const **const specificationFileName ) const

Get the SimulatorModel's specification file basename (file name without path). The file is located in the SimulatorModel's parameter file directory.

Parameters

[out] specificationFileName The basename (file name without path) of the specification file.

See also: KIM_SimulatorModel_GetSpecificationFileName, kim_simulator_model_module::kim_get_specification_file_name

Since: 2.1

◆ GetSupportedSpecies()

int KIM::SimulatorModel::GetSupportedSpecies	(	int const	index,
		std::string const **const	speciesName
	)		const

Get a species name supported by the SimulatorModel.

Parameters

[in]	index	Zero-based index for the species name.
[out]	speciesName	The value of the species name of interest.

Returns: true if index is invalid.; false otherwise.

See also: KIM_SimulatorModel_GetSupportedSpecies, kim_simulator_model_module::kim_get_supported_species

Since: 2.1

◆ OpenAndInitializeTemplateMap()

void KIM::SimulatorModel::OpenAndInitializeTemplateMap ( )

Open and initialize the template map for simulator field line substitutions.

This routine clears the template map of all existing entries, adds the KIM API standard template entries, and opens the template map for addition of new entries. This allows the simulator significant flexibilty. For instance, when only a partial set of the simulator's template map key-value entries are known (such as when the simulator's input file has been only partially processed). In this case, the simulator can close the template map to obtain certain field lines that it knows to be complete. Then it can open and initialize the template map and continue processing its input.

See also: KIM_SimulatorModel_OpenAndInitializeTemplateMap, kim_simulator_model_module::kim_open_and_initialize_template_map

Since: 2.1

◆ PopLogVerbosity()

void KIM::SimulatorModel::PopLogVerbosity ( )

Pop a LogVerbosity from the SimulatorModel object's Log object verbosity stack.

See also: KIM_SimulatorModel_PopLogVerbosity, kim_simulator_model_module::kim_pop_log_verbosity

Since: 2.1

◆ PushLogVerbosity()

void KIM::SimulatorModel::PushLogVerbosity ( LogVerbosity const logVerbosity )

Push a new LogVerbosity onto the SimulatorModel object's Log object verbosity stack.

Parameters

[in] logVerbosity A LogVerbosity value.

See also: KIM_SimulatorModel_PushLogVerbosity, kim_simulator_model_module::kim_push_log_verbosity

Since: 2.1

◆ SetLogID()

void KIM::SimulatorModel::SetLogID ( std::string const & logID )

Set the identity of the Log object associated with the SimulatorModel object.

Parameters

[in] logID String identifying the SimulatorModel object's Log object.

See also: KIM_SimulatorModel_SetLogID, kim_simulator_model_module::kim_set_log_id

Since: 2.1

◆ SetSimulatorBufferPointer()

void KIM::SimulatorModel::SetSimulatorBufferPointer ( void *const ptr )

Set the Simulator's buffer pointer within the SimulatorModel object.

The simulator buffer pointer may be used by the simulator to associate a memory buffer with the SimulatorModel object.

Parameters

[in] ptr The simulator buffer data pointer.

See also: KIM_SimulatorModel_SetSimulatorBufferPointer, kim_simulator_model_module::kim_set_simulator_buffer_pointer

Since: 2.1

◆ TemplateMapIsOpen()

int KIM::SimulatorModel::TemplateMapIsOpen ( ) const

Determine if the template map is open.

Returns: true if the template map is open.; false if the template map is closed.

See also: KIM_SimulatorModel_TemplateMapIsOpen, kim_simulator_model_module::kim_template_map_is_open

Since: 2.1

◆ ToString()

std::string const& KIM::SimulatorModel::ToString ( ) const

Get a string representing the internal state of the SimulatorModel object.

This string is primarily meant for use as a debugging tool. The string may be quite long. It begins and ends with lines consisting only of ='s.

See also: KIM_SimulatorModel_ToString, kim_simulator_model_module::kim_to_string

Since: 2.1

The documentation for this class was generated from the following file:

devel/cpp/include/KIM_SimulatorModel.hpp

Public Member Functions

Static Public Member Functions

Detailed Description

kim-api-sm-schema-version = 1 (Since 2.1):

Member Function Documentation

◆ AddTemplateMap()

◆ CloseTemplateMap()

◆ Create()

◆ Destroy()

◆ GetNumberOfParameterFiles()

◆ GetNumberOfSimulatorFields()

◆ GetNumberOfSupportedSpecies()

◆ GetParameterFileBasename()

◆ GetParameterFileDirectoryName()

◆ GetParameterFileName()

◆ GetSimulatorBufferPointer()

◆ GetSimulatorFieldLine()

◆ GetSimulatorFieldMetadata()

◆ GetSimulatorNameAndVersion()

◆ GetSpecificationFileName()

◆ GetSupportedSpecies()

◆ OpenAndInitializeTemplateMap()

◆ PopLogVerbosity()

◆ PushLogVerbosity()

◆ SetLogID()

◆ SetSimulatorBufferPointer()

◆ TemplateMapIsOpen()

◆ ToString()

`kim-api-sm-schema-version = 1` (Since 2.1):