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_ComputeArgumentName | KIM_ComputeArgumentName |
Forward declaration. More... | |
typedef struct KIM_ComputeCallbackName | KIM_ComputeCallbackName |
Forward declaration. More... | |
typedef struct KIM_ModelComputeArguments | KIM_ModelComputeArguments |
Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUTINE_NAME::Compute routine. More... | |
Functions | |
int | KIM_ModelComputeArguments_GetNeighborList (KIM_ModelComputeArguments const *const modelComputeArguments, int const neighborListIndex, int const particleNumber, int *const numberOfNeighbors, int const **const neighborsOfParticle) |
Get the neighbor list for a particle of interest corresponding to a particular neighbor list cutoff distance. More... | |
int | KIM_ModelComputeArguments_ProcessDEDrTerm (KIM_ModelComputeArguments const *const modelComputeArguments, double const de, double const r, double const *const dx, int const i, int const j) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine. More... | |
int | KIM_ModelComputeArguments_ProcessD2EDr2Term (KIM_ModelComputeArguments const *const modelComputeArguments, double const de, double const *const r, double const *const dx, int const *const i, int const *const j) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine. More... | |
int | KIM_ModelComputeArguments_GetArgumentPointerInteger (KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, int **const ptr) |
Get the data pointer for a ComputeArgumentName. More... | |
int | KIM_ModelComputeArguments_GetArgumentPointerDouble (KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, double **const ptr) |
Get the data pointer for a ComputeArgumentName. More... | |
int | KIM_ModelComputeArguments_IsCallbackPresent (KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeCallbackName const computeCallbackName, int *const present) |
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of interest. More... | |
void | KIM_ModelComputeArguments_SetModelBufferPointer (KIM_ModelComputeArguments *const modelComputeArguments, void *const ptr) |
Set the Model's buffer pointer within the ComputeArguments object. More... | |
void | KIM_ModelComputeArguments_GetModelBufferPointer (KIM_ModelComputeArguments const *const modelComputeArguments, void **const ptr) |
Get the Model's buffer pointer within the ComputeArguments object. More... | |
void | KIM_ModelComputeArguments_LogEntry (KIM_ModelComputeArguments const *const modelComputeArguments, KIM_LogVerbosity const logVerbosity, char const *const message, int const lineNumber, char const *const fileName) |
Write a log entry into the log file. More... | |
char const * | KIM_ModelComputeArguments_ToString (KIM_ModelComputeArguments const *const modelComputeArguments) |
Get a string representing the internal state of the ComputeArguments object. More... | |
typedef struct KIM_ComputeArgumentName KIM_ComputeArgumentName |
typedef struct KIM_ComputeCallbackName KIM_ComputeCallbackName |
typedef struct KIM_LogVerbosity KIM_LogVerbosity |
typedef struct KIM_ModelComputeArguments KIM_ModelComputeArguments |
Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUTINE_NAME::Compute routine.
Definition at line 76 of file KIM_ModelComputeArguments.h.
int KIM_ModelComputeArguments_GetArgumentPointerDouble | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
KIM_ComputeArgumentName const | computeArgumentName, | ||
double **const | ptr | ||
) |
Get the data pointer for a ComputeArgumentName.
int KIM_ModelComputeArguments_GetArgumentPointerInteger | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
KIM_ComputeArgumentName const | computeArgumentName, | ||
int **const | ptr | ||
) |
Get the data pointer for a ComputeArgumentName.
void KIM_ModelComputeArguments_GetModelBufferPointer | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
void **const | ptr | ||
) |
Get the Model's buffer pointer within the ComputeArguments object.
int KIM_ModelComputeArguments_GetNeighborList | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
int const | neighborListIndex, | ||
int const | particleNumber, | ||
int *const | numberOfNeighbors, | ||
int const **const | neighborsOfParticle | ||
) |
Get the neighbor list for a particle of interest corresponding to a particular neighbor list cutoff distance.
int KIM_ModelComputeArguments_IsCallbackPresent | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
KIM_ComputeCallbackName const | computeCallbackName, | ||
int *const | present | ||
) |
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of interest.
void KIM_ModelComputeArguments_LogEntry | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
KIM_LogVerbosity const | logVerbosity, | ||
char const *const | message, | ||
int const | lineNumber, | ||
char const *const | fileName | ||
) |
Write a log entry into the log file.
int KIM_ModelComputeArguments_ProcessD2EDr2Term | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
double const | de, | ||
double const *const | r, | ||
double const *const | dx, | ||
int const *const | i, | ||
int const *const | j | ||
) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine.
int KIM_ModelComputeArguments_ProcessDEDrTerm | ( | KIM_ModelComputeArguments const *const | modelComputeArguments, |
double const | de, | ||
double const | r, | ||
double const *const | dx, | ||
int const | i, | ||
int const | j | ||
) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine.
void KIM_ModelComputeArguments_SetModelBufferPointer | ( | KIM_ModelComputeArguments *const | modelComputeArguments, |
void *const | ptr | ||
) |
Set the Model's buffer pointer within the ComputeArguments object.
char const* KIM_ModelComputeArguments_ToString | ( | KIM_ModelComputeArguments const *const | modelComputeArguments | ) |
Get a string representing the internal state of the ComputeArguments object.