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).
KIM_ModelComputeArguments.hpp
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2 // KIM-API: An API for interatomic models
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6 // Contributors:
7 // Ryan S. Elliott
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30 
31 #ifndef KIM_MODEL_COMPUTE_ARGUMENTS_HPP_
32 #define KIM_MODEL_COMPUTE_ARGUMENTS_HPP_
33 
34 #include <sstream>
35 #include <string>
36 
37 namespace KIM
38 {
39 // Forward declarations
40 class LogVerbosity;
41 class ComputeArgumentName;
42 class ComputeCallbackName;
43 class ModelComputeArgumentsImplementation;
44 
45 
54 {
55  public:
71 
80  int GetNeighborList(int const neighborListIndex,
81  int const particleNumber,
82  int * const numberOfNeighbors,
83  int const ** const neighborsOfParticle) const;
84 
112  int ProcessDEDrTerm(double const de,
113  double const r,
114  double const * const dx,
115  int const i,
116  int const j) const;
117 
142  int ProcessD2EDr2Term(double const de,
143  double const * const r,
144  double const * const dx,
145  int const * const i,
146  int const * const j) const;
147 
162  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
163  int const ** const ptr) const;
164 
166  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
167  int ** const ptr) const;
168 
170  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
171  double const ** const ptr) const;
172 
174  int GetArgumentPointer(ComputeArgumentName const computeArgumentName,
175  double ** const ptr) const;
176 
194  int IsCallbackPresent(ComputeCallbackName const computeCallbackName,
195  int * const present) const;
196 
209  void SetModelBufferPointer(void * const ptr);
210 
226  void GetModelBufferPointer(void ** const ptr) const;
227 
243  void LogEntry(LogVerbosity const logVerbosity,
244  std::string const & message,
245  int const lineNumber,
246  std::string const & fileName) const;
247 
249  void LogEntry(LogVerbosity const logVerbosity,
250  std::stringstream const & message,
251  int const lineNumber,
252  std::string const & fileName) const;
253 
265  std::string const & ToString() const;
266 
267  private:
268  // do not allow copy constructor or operator=
270  void operator=(ModelComputeArguments const &);
271 
274 
275  ModelComputeArgumentsImplementation * pimpl;
276 }; // class ModelComputeArguments
277 } // namespace KIM
278 
279 #endif // KIM_MODEL_COMPUTE_ARGUMENTS_HPP_
int ProcessDEDrTerm(double const de, double const r, double const *const dx, int const i, int const j) const
Call the Simulator&#39;s COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine.
int ProcessD2EDr2Term(double const de, double const *const r, double const *const dx, int const *const i, int const *const j) const
Call the Simulator&#39;s COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine.
An Extensible Enumeration for the ComputeCallbackName&#39;s supported by the KIM API. ...
int GetArgumentPointer(ComputeArgumentName const computeArgumentName, int const **const ptr) const
Get the data pointer for a ComputeArgumentName.
std::string const & ToString() const
Get a string representing the internal state of the ComputeArguments object.
void SetModelBufferPointer(void *const ptr)
Set the Model&#39;s buffer pointer within the ComputeArguments object.
An Extensible Enumeration for the LogVerbosity&#39;s supported by the KIM API.
void LogEntry(LogVerbosity const logVerbosity, std::string const &message, int const lineNumber, std::string const &fileName) const
Write a log entry into the log file.
Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUT...
An Extensible Enumeration for the ComputeArgumentName&#39;s supported by the KIM API. ...
int GetNeighborList(int const neighborListIndex, int const particleNumber, int *const numberOfNeighbors, int const **const neighborsOfParticle) const
Get the neighbor list for a particle of interest corresponding to a particular neighbor list cutoff d...
void GetModelBufferPointer(void **const ptr) const
Get the Model&#39;s buffer pointer within the ComputeArguments object.
int IsCallbackPresent(ComputeCallbackName const computeCallbackName, int *const present) const
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of inte...