kim-api
2.3.1-git+v2.3.0-git-2-g378406f9.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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Go to the source code of this file.
Typedefs | |
typedef struct KIM_LogVerbosity | KIM_LogVerbosity |
Forward declaration. More... | |
typedef struct KIM_DataType | KIM_DataType |
Forward declaration. More... | |
typedef struct KIM_ModelRoutineName | KIM_ModelRoutineName |
Forward declaration. More... | |
typedef struct KIM_SpeciesName | KIM_SpeciesName |
Forward declaration. More... | |
typedef struct KIM_Numbering | KIM_Numbering |
Forward declaration. More... | |
typedef struct KIM_LengthUnit | KIM_LengthUnit |
Forward declaration. More... | |
typedef struct KIM_EnergyUnit | KIM_EnergyUnit |
Forward declaration. More... | |
typedef struct KIM_ChargeUnit | KIM_ChargeUnit |
Forward declaration. More... | |
typedef struct KIM_TemperatureUnit | KIM_TemperatureUnit |
Forward declaration. More... | |
typedef struct KIM_TimeUnit | KIM_TimeUnit |
Forward declaration. More... | |
typedef struct KIM_ComputeArguments | KIM_ComputeArguments |
Forward declaration. More... | |
typedef struct KIM_Model | KIM_Model |
Provides the primary interface to a KIM API Model object and is meant to be used by simulators. More... | |
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. More... | |
void | KIM_Model_Destroy (KIM_Model **const model) |
Destroy a previously Model::Create'd object. More... | |
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. More... | |
void | KIM_Model_GetInfluenceDistance (KIM_Model const *const model, double *const influenceDistance) |
Get the Model's influence distance. More... | |
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. More... | |
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. More... | |
int | KIM_Model_ComputeArgumentsCreate (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments) |
Create a new ComputeArguments object for the Model object. More... | |
int | KIM_Model_ComputeArgumentsDestroy (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments) |
Destroy a previously Model::ComputeArgumentsCreate'd object. More... | |
int | KIM_Model_Compute (KIM_Model const *const model, KIM_ComputeArguments const *const computeArguments) |
Call the Model's MODEL_ROUTINE_NAME::Compute routine. More... | |
int | KIM_Model_Extension (KIM_Model *const model, char const *const extensionID, void *const extensionStructure) |
Call the Model's MODEL_ROUTINE_NAME::Extension routine. More... | |
int | KIM_Model_ClearThenRefresh (KIM_Model *const model) |
Clear influence distance and neighbor list pointers and refresh Model object after parameter changes. More... | |
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. More... | |
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. More... | |
void | KIM_Model_GetNumberOfParameters (KIM_Model const *const model, int *const numberOfParameters) |
Get the number of parameter arrays provided by the Model. More... | |
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. More... | |
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. More... | |
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. More... | |
int | KIM_Model_SetParameterInteger (KIM_Model *const model, int const parameterIndex, int const arrayIndex, int const parameterValue) |
Set a parameter value for the Model. More... | |
int | KIM_Model_SetParameterDouble (KIM_Model *const model, int const parameterIndex, int const arrayIndex, double const parameterValue) |
Set a parameter value for the Model. More... | |
void | KIM_Model_SetSimulatorBufferPointer (KIM_Model *const model, void *const ptr) |
Set the Simulator's buffer pointer within the Model object. More... | |
void | KIM_Model_GetSimulatorBufferPointer (KIM_Model const *const model, void **const ptr) |
Get the Simulator's buffer pointer from the Model object. More... | |
char const * | KIM_Model_ToString (KIM_Model const *const model) |
Get a string representing the internal state of the Model object. More... | |
void | KIM_Model_SetLogID (KIM_Model *const model, char const *const logID) |
Set the identity of the Log object associated with the Model object. More... | |
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. More... | |
void | KIM_Model_PopLogVerbosity (KIM_Model *const model) |
Pop a LogVerbosity from the Model object's Log object verbosity stack. More... | |
typedef struct KIM_ChargeUnit KIM_ChargeUnit |
typedef struct KIM_ComputeArguments KIM_ComputeArguments |
typedef struct KIM_DataType KIM_DataType |
typedef struct KIM_EnergyUnit KIM_EnergyUnit |
typedef struct KIM_LengthUnit KIM_LengthUnit |
typedef struct KIM_LogVerbosity KIM_LogVerbosity |
Provides the primary interface to a KIM API Model object and is meant to be used by simulators.
Definition at line 155 of file KIM_Model.h.
typedef struct KIM_ModelRoutineName KIM_ModelRoutineName |
typedef struct KIM_Numbering KIM_Numbering |
typedef struct KIM_SpeciesName KIM_SpeciesName |
typedef struct KIM_TemperatureUnit KIM_TemperatureUnit |
typedef struct KIM_TimeUnit KIM_TimeUnit |
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_Compute | ( | KIM_Model const *const | model, |
KIM_ComputeArguments const *const | computeArguments | ||
) |
Call the Model's MODEL_ROUTINE_NAME::Compute routine.
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_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_Extension | ( | KIM_Model *const | model, |
char const *const | extensionID, | ||
void *const | extensionStructure | ||
) |
Call the Model's MODEL_ROUTINE_NAME::Extension routine.
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_GetNumberOfParameters | ( | KIM_Model const *const | model, |
int *const | numberOfParameters | ||
) |
Get the number of parameter arrays provided by 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_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_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.
void KIM_Model_GetSimulatorBufferPointer | ( | KIM_Model const *const | model, |
void **const | ptr | ||
) |
Get the Simulator's buffer pointer from the Model object.
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_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_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_PopLogVerbosity | ( | KIM_Model *const | model | ) |
Pop a LogVerbosity from the Model object's Log object verbosity stack.
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_SetLogID | ( | KIM_Model *const | model, |
char const *const | logID | ||
) |
Set the identity of the Log object associated with the Model object.
int KIM_Model_SetParameterDouble | ( | KIM_Model *const | model, |
int const | parameterIndex, | ||
int const | arrayIndex, | ||
double const | parameterValue | ||
) |
Set a parameter value for 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.
void KIM_Model_SetSimulatorBufferPointer | ( | KIM_Model *const | model, |
void *const | ptr | ||
) |
Set the Simulator's buffer pointer within the Model object.
char const* KIM_Model_ToString | ( | KIM_Model const *const | model | ) |
Get a string representing the internal state of the Model object.
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.