KIM_Model.h File Reference

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Typedefs
typedef struct KIM_ModelRoutineName	KIM_ModelRoutineName
	Forward declaration.
typedef struct KIM_SpeciesName	KIM_SpeciesName
	Forward declaration.
typedef struct KIM_Numbering	KIM_Numbering
	Forward declaration.
typedef struct KIM_Model	KIM_Model
	Provides the primary interface to a KIM API Model object and is meant to be used by simulators.

Functions
int	KIM_Model_Create (KIM_Numbering const numbering, KIM_LengthUnit const requestedLengthUnit, KIM_EnergyUnit const requestedEnergyUnit, KIM_ChargeUnit const requestedChargeUnit, KIM_TemperatureUnit const requestedTemperatureUnit, KIM_TimeUnit const requestedTimeUnit, char const *const modelName, int *const requestedUnitsAccepted, KIM_Model **const model)
	Create a new KIM API Model object.
void	KIM_Model_Destroy (KIM_Model **const model)
	Destroy a previously Model::Create'd object.
int	KIM_Model_IsRoutinePresent (KIM_Model const *const model, KIM_ModelRoutineName const modelRoutineName, int *const present, int *const required)
	Determine presence and required status of the given ModelRoutineName.
void	KIM_Model_GetInfluenceDistance (KIM_Model const *const model, double *const influenceDistance)
	Get the Model's influence distance.
void	KIM_Model_GetNeighborListPointers (KIM_Model const *const model, int *const numberOfNeighborLists, double const **const cutoffs, int const **const modelWillNotRequestNeighborsOfNoncontributingParticles)
	Get the Model's neighbor list information.
void	KIM_Model_GetUnits (KIM_Model const *const model, KIM_LengthUnit *const lengthUnit, KIM_EnergyUnit *const energyUnit, KIM_ChargeUnit *const chargeUnit, KIM_TemperatureUnit *const temperatureUnit, KIM_TimeUnit *const timeUnit)
	Get the Model's base unit values.
int	KIM_Model_ComputeArgumentsCreate (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
	Create a new ComputeArguments object for the Model object.
int	KIM_Model_ComputeArgumentsDestroy (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
	Destroy a previously Model::ComputeArgumentsCreate'd object.
int	KIM_Model_Compute (KIM_Model const *const model, KIM_ComputeArguments const *const computeArguments)
	Call the Model's MODEL_ROUTINE_NAME::Compute routine.
int	KIM_Model_Extension (KIM_Model *const model, char const *const extensionID, void *const extensionStructure)
	Call the Model's MODEL_ROUTINE_NAME::Extension routine.
int	KIM_Model_ClearThenRefresh (KIM_Model *const model)
	Clear influence distance and neighbor list pointers and refresh Model object after parameter changes.
int	KIM_Model_WriteParameterizedModel (KIM_Model const *const model, char const *const path, char const *const modelName)
	Call the Model's MODEL_ROUTINE_NAME::WriteParameterizedModel routine.
int	KIM_Model_GetSpeciesSupportAndCode (KIM_Model const *const model, KIM_SpeciesName const speciesName, int *const speciesIsSupported, int *const code)
	Get the Model's support and code for the requested SpeciesName.
void	KIM_Model_GetNumberOfParameters (KIM_Model const *const model, int *const numberOfParameters)
	Get the number of parameter arrays provided by the Model.
int	KIM_Model_GetParameterMetadata (KIM_Model const *const model, int const parameterIndex, KIM_DataType *const dataType, int *const extent, char const **const name, char const **const description)
	Get the metadata associated with one of the Model's parameter arrays.
int	KIM_Model_GetParameterInteger (KIM_Model const *const model, int const parameterIndex, int const arrayIndex, int *const parameterValue)
	Get a parameter value from the Model.
int	KIM_Model_GetParameterDouble (KIM_Model const *const model, int const parameterIndex, int const arrayIndex, double *const parameterValue)
	Get a parameter value from the Model.
int	KIM_Model_SetParameterInteger (KIM_Model *const model, int const parameterIndex, int const arrayIndex, int const parameterValue)
	Set a parameter value for the Model.
int	KIM_Model_SetParameterDouble (KIM_Model *const model, int const parameterIndex, int const arrayIndex, double const parameterValue)
	Set a parameter value for the Model.
void	KIM_Model_SetSimulatorBufferPointer (KIM_Model *const model, void *const ptr)
	Set the Simulator's buffer pointer within the Model object.
void	KIM_Model_GetSimulatorBufferPointer (KIM_Model const *const model, void **const ptr)
	Get the Simulator's buffer pointer from the Model object.
char const *	KIM_Model_ToString (KIM_Model const *const model)
	Get a string representing the internal state of the Model object.
void	KIM_Model_SetLogID (KIM_Model *const model, char const *const logID)
	Set the identity of the Log object associated with the Model object.
void	KIM_Model_PushLogVerbosity (KIM_Model *const model, KIM_LogVerbosity const logVerbosity)
	Push a new LogVerbosity onto the Model object's Log object verbosity stack.
void	KIM_Model_PopLogVerbosity (KIM_Model *const model)
	Pop a LogVerbosity from the Model object's Log object verbosity stack.

Typedef Documentation

KIM_Model

typedef struct KIM_Model KIM_Model

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

Forward declaration.

See also

KIM::Model, kim_model_module::kim_model_handle_type

Since

2.0

2.0

Definition at line 155 of file KIM_Model.h.

KIM_ModelRoutineName

typedef struct KIM_ModelRoutineName KIM_ModelRoutineName

Forward declaration.

Convenience typedef.

Since

2.0

Definition at line 62 of file KIM_Model.h.

KIM_Numbering

typedef struct KIM_Numbering KIM_Numbering

Forward declaration.

Since

2.0

Definition at line 82 of file KIM_Model.h.

KIM_SpeciesName

typedef struct KIM_SpeciesName KIM_SpeciesName

Forward declaration.

Since

2.0

Definition at line 72 of file KIM_Model.h.

Function Documentation

KIM_Model_ClearThenRefresh()

int KIM_Model_ClearThenRefresh

(

KIM_Model *const

model

)

Clear influence distance and neighbor list pointers and refresh Model object after parameter changes.

See also

KIM::Model::ClearThenRefresh, kim_model_module::kim_clear_then_refresh

Since

2.0

KIM_Model_Compute()

int KIM_Model_Compute	(	KIM_Model const *const	model,
		KIM_ComputeArguments const *const	computeArguments )

Call the Model's MODEL_ROUTINE_NAME::Compute routine.

See also

KIM::Model::Compute, kim_model_module::kim_compute

Since

2.0

KIM_Model_ComputeArgumentsCreate()

int KIM_Model_ComputeArgumentsCreate	(	KIM_Model const *const	model,
		KIM_ComputeArguments **const	computeArguments )

Create a new ComputeArguments object for the Model object.

See also

KIM::Model::ComputeArgumentsCreate, kim_model_module::kim_compute_arguments_create

Since

2.0

KIM_Model_ComputeArgumentsDestroy()

int KIM_Model_ComputeArgumentsDestroy	(	KIM_Model const *const	model,
		KIM_ComputeArguments **const	computeArguments )

Destroy a previously Model::ComputeArgumentsCreate'd object.

See also

KIM::Model::ComputeArgumentsDestroy, kim_model_module::kim_compute_arguments_destroy

Since

2.0

KIM_Model_Create()

int KIM_Model_Create	(	KIM_Numbering const	numbering,
		KIM_LengthUnit const	requestedLengthUnit,
		KIM_EnergyUnit const	requestedEnergyUnit,
		KIM_ChargeUnit const	requestedChargeUnit,
		KIM_TemperatureUnit const	requestedTemperatureUnit,
		KIM_TimeUnit const	requestedTimeUnit,
		char const *const	modelName,
		int *const	requestedUnitsAccepted,
		KIM_Model **const	model )

Create a new KIM API Model object.

See also

KIM::Model::Create, kim_model_module::kim_model_create

Since

2.0

KIM_Model_Destroy()

void KIM_Model_Destroy

(

KIM_Model **const

model

)

Destroy a previously Model::Create'd object.

See also

KIM::Model::Destroy, kim_model_module::kim_model_destroy

Since

2.0

KIM_Model_Extension()

int KIM_Model_Extension	(	KIM_Model *const	model,
		char const *const	extensionID,
		void *const	extensionStructure )

Call the Model's MODEL_ROUTINE_NAME::Extension routine.

See also

KIM::Model::Extension, kim_model_module::kim_extension

Since

2.0

KIM_Model_GetInfluenceDistance()

void KIM_Model_GetInfluenceDistance	(	KIM_Model const *const	model,
		double *const	influenceDistance )

Get the Model's influence distance.

See also

KIM::Model::GetInfluenceDistance, kim_model_module::kim_get_influence_distance

Since

2.0

KIM_Model_GetNeighborListPointers()

void KIM_Model_GetNeighborListPointers	(	KIM_Model const *const	model,
		int *const	numberOfNeighborLists,
		double const **const	cutoffs,
		int const **const	modelWillNotRequestNeighborsOfNoncontributingParticles )

Get the Model's neighbor list information.

See also

KIM::Model::GetNeighborListPointers, kim_model_module::kim_get_number_of_neighbor_lists, kim_model_module::kim_get_neighbor_list_values

Since

2.0

KIM_Model_GetNumberOfParameters()

void KIM_Model_GetNumberOfParameters	(	KIM_Model const *const	model,
		int *const	numberOfParameters )

Get the number of parameter arrays provided by the Model.

See also

KIM::Model::GetNumberOfParameters, kim_model_module::kim_get_number_of_parameters

Since

2.0

KIM_Model_GetParameterDouble()

int KIM_Model_GetParameterDouble	(	KIM_Model const *const	model,
		int const	parameterIndex,
		int const	arrayIndex,
		double *const	parameterValue )

Get a parameter value from the Model.

See also

KIM::Model::GetParameter(int const,int const, double * const) const, kim_model_module::kim_get_parameter

Since

2.0

KIM_Model_GetParameterInteger()

int KIM_Model_GetParameterInteger	(	KIM_Model const *const	model,
		int const	parameterIndex,
		int const	arrayIndex,
		int *const	parameterValue )

Get a parameter value from the Model.

See also

KIM::Model::GetParameter(int const,int const, int * const) const, kim_model_module::kim_get_parameter

Since

2.0

KIM_Model_GetParameterMetadata()

int KIM_Model_GetParameterMetadata	(	KIM_Model const *const	model,
		int const	parameterIndex,
		KIM_DataType *const	dataType,
		int *const	extent,
		char const **const	name,
		char const **const	description )

Get the metadata associated with one of the Model's parameter arrays.

See also

KIM::Model::GetParameterMetadata, kim_model_module::kim_get_parameter_metadata

Since

2.0

KIM_Model_GetSimulatorBufferPointer()

void KIM_Model_GetSimulatorBufferPointer	(	KIM_Model const *const	model,
		void **const	ptr )

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

See also

KIM::Model::GetSimulatorBufferPointer, kim_model_module::kim_get_simulator_buffer_pointer

Since

2.0

KIM_Model_GetSpeciesSupportAndCode()

int KIM_Model_GetSpeciesSupportAndCode	(	KIM_Model const *const	model,
		KIM_SpeciesName const	speciesName,
		int *const	speciesIsSupported,
		int *const	code )

Get the Model's support and code for the requested SpeciesName.

See also

KIM::Model::GetSpeciesSupportAndCode, kim_model_module::kim_get_species_support_and_code

Since

2.0

KIM_Model_GetUnits()

void KIM_Model_GetUnits	(	KIM_Model const *const	model,
		KIM_LengthUnit *const	lengthUnit,
		KIM_EnergyUnit *const	energyUnit,
		KIM_ChargeUnit *const	chargeUnit,
		KIM_TemperatureUnit *const	temperatureUnit,
		KIM_TimeUnit *const	timeUnit )

Get the Model's base unit values.

See also

KIM::Model::GetUnits, kim_model_module::kim_get_units

Since

2.0

KIM_Model_IsRoutinePresent()

int KIM_Model_IsRoutinePresent	(	KIM_Model const *const	model,
		KIM_ModelRoutineName const	modelRoutineName,
		int *const	present,
		int *const	required )

Determine presence and required status of the given ModelRoutineName.

See also

KIM::Model::IsRoutinePresent, kim_model_module::kim_is_routine_present

Since

2.0

KIM_Model_PopLogVerbosity()

void KIM_Model_PopLogVerbosity

(

KIM_Model *const

model

)

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

See also

KIM::Model::PopLogVerbosity, kim_model_module::kim_pop_log_verbosity

Since

2.0

KIM_Model_PushLogVerbosity()

void KIM_Model_PushLogVerbosity	(	KIM_Model *const	model,
		KIM_LogVerbosity const	logVerbosity )

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

See also

KIM::Model::PushLogVerbosity, kim_model_module::kim_push_log_verbosity

Since

2.0

KIM_Model_SetLogID()

void KIM_Model_SetLogID	(	KIM_Model *const	model,
		char const *const	logID )

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

See also

KIM::Model::SetLogID, kim_model_module::kim_set_log_id

Since

2.0

KIM_Model_SetParameterDouble()

int KIM_Model_SetParameterDouble	(	KIM_Model *const	model,
		int const	parameterIndex,
		int const	arrayIndex,
		double const	parameterValue )

Set a parameter value for the Model.

See also

KIM::Model::SetParameter(int const, int const, double const), kim_model_module::kim_set_parameter

Since

2.0

KIM_Model_SetParameterInteger()

int KIM_Model_SetParameterInteger	(	KIM_Model *const	model,
		int const	parameterIndex,
		int const	arrayIndex,
		int const	parameterValue )

Set a parameter value for the Model.

See also

KIM::Model::SetParameter(int const, int const, int const), kim_model_module::kim_set_parameter

Since

2.0

KIM_Model_SetSimulatorBufferPointer()

void KIM_Model_SetSimulatorBufferPointer	(	KIM_Model *const	model,
		void *const	ptr )

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

See also

KIM::Model::SetSimulatorBufferPointer, kim_model_module::kim_set_simulator_buffer_pointer

Since

2.0

KIM_Model_ToString()

char const * KIM_Model_ToString

(

KIM_Model const *const

model

)

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

See also

KIM::Model::ToString, kim_model_module::kim_to_string

Since

2.0

KIM_Model_WriteParameterizedModel()

int KIM_Model_WriteParameterizedModel	(	KIM_Model const *const	model,
		char const *const	path,
		char const *const	modelName )

Call the Model's MODEL_ROUTINE_NAME::WriteParameterizedModel routine.

See also

KIM::Model::WriteParameterizedModel, kim_model_module::kim_write_parameterized_model

Since

2.0