kim-api  2.1.4-git+v2.1.3-git-1-g7847914a.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Typedefs | Functions
KIM_ModelComputeArguments.h File Reference
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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 Documentation

◆ KIM_ComputeArgumentName

Forward declaration.

Since
2.0

Definition at line 57 of file KIM_ModelComputeArguments.h.

◆ KIM_ComputeCallbackName

Forward declaration.

Since
2.0

Definition at line 67 of file KIM_ModelComputeArguments.h.

◆ KIM_LogVerbosity

Forward declaration.

Since
2.0

Definition at line 47 of file KIM_ModelComputeArguments.h.

◆ KIM_ModelComputeArguments

Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUTINE_NAME::Compute routine.

See also
KIM::ModelComputeArguments, kim_model_compute_arguments_module::kim_model_compute_arguments_handle_type
Since
2.0

Definition at line 81 of file KIM_ModelComputeArguments.h.

Function Documentation

◆ KIM_ModelComputeArguments_GetArgumentPointerDouble()

int KIM_ModelComputeArguments_GetArgumentPointerDouble ( KIM_ModelComputeArguments const *const  modelComputeArguments,
KIM_ComputeArgumentName const  computeArgumentName,
double **const  ptr 
)

Get the data pointer for a ComputeArgumentName.

See also
KIM::ModelComputeArguments::GetArgumentPointer, kim_model_compute_arguments_module::kim_get_argument_pointer
Since
2.0

◆ KIM_ModelComputeArguments_GetArgumentPointerInteger()

int KIM_ModelComputeArguments_GetArgumentPointerInteger ( KIM_ModelComputeArguments const *const  modelComputeArguments,
KIM_ComputeArgumentName const  computeArgumentName,
int **const  ptr 
)

Get the data pointer for a ComputeArgumentName.

See also
KIM::ModelComputeArguments::GetArgumentPointer, kim_model_compute_arguments_module::kim_get_argument_pointer
Since
2.0

◆ KIM_ModelComputeArguments_GetModelBufferPointer()

void KIM_ModelComputeArguments_GetModelBufferPointer ( KIM_ModelComputeArguments const *const  modelComputeArguments,
void **const  ptr 
)

Get the Model's buffer pointer within the ComputeArguments object.

See also
KIM::ModelComputeArguments::GetModelBufferPointer, kim_model_compute_arguments_module::kim_get_model_buffer_pointer
Since
2.0

◆ KIM_ModelComputeArguments_GetNeighborList()

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.

See also
KIM::ModelComputeArguments::GetNeighborList, kim_model_compute_arguments_module::kim_get_neighbor_list
Since
2.0

◆ KIM_ModelComputeArguments_IsCallbackPresent()

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.

See also
KIM::ModelComputeArguments::IsCallbackPresent, kim_model_compute_arguments_module::kim_is_callback_present
Since
2.0

◆ KIM_ModelComputeArguments_LogEntry()

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.

See also
KIM::ModelComputeArguments::LogEntry, kim_model_compute_arguments_module::kim_log_entry
Since
2.0

◆ KIM_ModelComputeArguments_ProcessD2EDr2Term()

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.

See also
KIM::ModelComputeArguments::ProcessD2EDr2Term, kim_model_compute_arguments_module::kim_process_d2edr2_term
Since
2.0

◆ KIM_ModelComputeArguments_ProcessDEDrTerm()

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.

See also
KIM::ModelComputeArguments::ProcessDEDrTerm, kim_model_compute_arguments_module::kim_process_dedr_term
Since
2.0

◆ KIM_ModelComputeArguments_SetModelBufferPointer()

void KIM_ModelComputeArguments_SetModelBufferPointer ( KIM_ModelComputeArguments *const  modelComputeArguments,
void *const  ptr 
)

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

See also
KIM::ModelComputeArguments::SetModelBufferPointer, kim_model_compute_arguments_module::kim_set_model_buffer_pointer
Since
2.0

◆ KIM_ModelComputeArguments_ToString()

char const* KIM_ModelComputeArguments_ToString ( KIM_ModelComputeArguments const *const  modelComputeArguments)

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

See also
KIM::ModelComputeArguments::ToString, kim_model_compute_arguments_module::kim_to_string
Since
2.0