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).
KIM_ModelComputeArguments.h
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35 
36 #ifndef KIM_MODEL_COMPUTE_ARGUMENTS_H_
37 #define KIM_MODEL_COMPUTE_ARGUMENTS_H_
38 
39 /* Forward declarations */
40 #ifndef KIM_LOG_VERBOSITY_DEFINED_
41 #define KIM_LOG_VERBOSITY_DEFINED_
42 
48 #endif
49 
50 #ifndef KIM_COMPUTE_ARGUMENT_NAME_DEFINED_
51 #define KIM_COMPUTE_ARGUMENT_NAME_DEFINED_
52 
58 #endif
59 
60 #ifndef KIM_COMPUTE_CALLBACK_NAME_DEFINED_
61 #define KIM_COMPUTE_CALLBACK_NAME_DEFINED_
62 
68 #endif
69 
70 
71 #ifndef KIM_MODEL_COMPUTE_ARGUMENTS_DEFINED_
72 #define KIM_MODEL_COMPUTE_ARGUMENTS_DEFINED_
73 
82 #endif
83 
93  KIM_ModelComputeArguments const * const modelComputeArguments,
94  int const neighborListIndex,
95  int const particleNumber,
96  int * const numberOfNeighbors,
97  int const ** const neighborsOfParticle);
98 
108  KIM_ModelComputeArguments const * const modelComputeArguments,
109  double const de,
110  double const r,
111  double const * const dx,
112  int const i,
113  int const j);
114 
124  KIM_ModelComputeArguments const * const modelComputeArguments,
125  double const de,
126  double const * const r,
127  double const * const dx,
128  int const * const i,
129  int const * const j);
130 
140  KIM_ModelComputeArguments const * const modelComputeArguments,
141  KIM_ComputeArgumentName const computeArgumentName,
142  int ** const ptr);
143 
153  KIM_ModelComputeArguments const * const modelComputeArguments,
154  KIM_ComputeArgumentName const computeArgumentName,
155  double ** const ptr);
156 
166  KIM_ModelComputeArguments const * const modelComputeArguments,
167  KIM_ComputeCallbackName const computeCallbackName,
168  int * const present);
169 
179  KIM_ModelComputeArguments * const modelComputeArguments, void * const ptr);
180 
190  KIM_ModelComputeArguments const * const modelComputeArguments,
191  void ** const ptr);
192 
202  KIM_ModelComputeArguments const * const modelComputeArguments,
203  KIM_LogVerbosity const logVerbosity,
204  char const * const message,
205  int const lineNumber,
206  char const * const fileName);
207 
217  KIM_ModelComputeArguments const * const modelComputeArguments);
218 
219 #endif /* KIM_MODEL_COMPUTE_ARGUMENTS_H_ */
An Extensible Enumeration for the ComputeArgumentName's supported by the KIM API. ...
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_GetArgumentPointerDouble(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, double **const ptr)
Get the data pointer for a ComputeArgumentName.
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_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 inte...
void KIM_ModelComputeArguments_GetModelBufferPointer(KIM_ModelComputeArguments const *const modelComputeArguments, void **const ptr)
Get 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.
An Extensible Enumeration for the LogVerbosity's supported by the KIM API.
An Extensible Enumeration for the ComputeCallbackName's supported by the KIM API. ...
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 d...
void KIM_ModelComputeArguments_SetModelBufferPointer(KIM_ModelComputeArguments *const modelComputeArguments, void *const ptr)
Set the Model's buffer pointer within the ComputeArguments object.
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.
struct KIM_ModelComputeArguments KIM_ModelComputeArguments
Forward declaration.
int KIM_ModelComputeArguments_GetArgumentPointerInteger(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, int **const ptr)
Get the data pointer for a ComputeArgumentName.