kim-api  2.1.2+v2.1.2.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
KIM_Model.h
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23 /* */
24 /* Copyright (c) 2016--2019, Regents of the University of Minnesota. */
25 /* All rights reserved. */
26 /* */
27 /* Contributors: */
28 /* Ryan S. Elliott */
29 /* */
30 
31 /* */
32 /* Release: This file is part of the kim-api-2.1.2 package. */
33 /* */
34 
35 
36 #ifndef KIM_MODEL_H_
37 #define KIM_MODEL_H_
38 
39 /* Forward declarations */
40 #ifndef KIM_LOG_VERBOSITY_DEFINED_
41 #define KIM_LOG_VERBOSITY_DEFINED_
42 
47 typedef struct KIM_LogVerbosity KIM_LogVerbosity;
48 #endif
49 
50 #ifndef KIM_DATA_TYPE_DEFINED_
51 #define KIM_DATA_TYPE_DEFINED_
52 
57 typedef struct KIM_DataType KIM_DataType;
58 #endif
59 
60 #ifndef KIM_MODEL_ROUTINE_NAME_DEFINED_
61 #define KIM_MODEL_ROUTINE_NAME_DEFINED_
62 
67 typedef struct KIM_ModelRoutineName KIM_ModelRoutineName;
68 #endif
69 
70 #ifndef KIM_SPECIES_NAME_DEFINED_
71 #define KIM_SPECIES_NAME_DEFINED_
72 
77 typedef struct KIM_SpeciesName KIM_SpeciesName;
78 #endif
79 
80 #ifndef KIM_NUMBERING_DEFINED_
81 #define KIM_NUMBERING_DEFINED_
82 
87 typedef struct KIM_Numbering KIM_Numbering;
88 #endif
89 
90 #ifndef KIM_LENGTH_UNIT_DEFINED_
91 #define KIM_LENGTH_UNIT_DEFINED_
92 
97 typedef struct KIM_LengthUnit KIM_LengthUnit;
98 #endif
99 
100 #ifndef KIM_ENERGY_UNIT_DEFINED_
101 #define KIM_ENERGY_UNIT_DEFINED_
102 
107 typedef struct KIM_EnergyUnit KIM_EnergyUnit;
108 #endif
109 
110 #ifndef KIM_CHARGE_UNIT_DEFINED_
111 #define KIM_CHARGE_UNIT_DEFINED_
112 
117 typedef struct KIM_ChargeUnit KIM_ChargeUnit;
118 #endif
119 
120 #ifndef KIM_TEMPERATURE_UNIT_DEFINED_
121 #define KIM_TEMPERATURE_UNIT_DEFINED_
122 
127 typedef struct KIM_TemperatureUnit KIM_TemperatureUnit;
128 #endif
129 
130 #ifndef KIM_TIME_UNIT_DEFINED_
131 #define KIM_TIME_UNIT_DEFINED_
132 
137 typedef struct KIM_TimeUnit KIM_TimeUnit;
138 #endif
139 
140 #ifndef KIM_COMPUTE_ARGUMENTS_DEFINED_
141 #define KIM_COMPUTE_ARGUMENTS_DEFINED_
142 
147 typedef struct KIM_ComputeArguments KIM_ComputeArguments;
148 #endif
149 
150 
151 #ifndef KIM_MODEL_DEFINED_
152 #define KIM_MODEL_DEFINED_
153 
160 typedef struct KIM_Model KIM_Model;
161 #endif
162 
170 int KIM_Model_Create(KIM_Numbering const numbering,
171  KIM_LengthUnit const requestedLengthUnit,
172  KIM_EnergyUnit const requestedEnergyUnit,
173  KIM_ChargeUnit const requestedChargeUnit,
174  KIM_TemperatureUnit const requestedTemperatureUnit,
175  KIM_TimeUnit const requestedTimeUnit,
176  char const * const modelName,
177  int * const requestedUnitsAccepted,
178  KIM_Model ** const model);
179 
187 void KIM_Model_Destroy(KIM_Model ** const model);
188 
196 int KIM_Model_IsRoutinePresent(KIM_Model const * const model,
197  KIM_ModelRoutineName const modelRoutineName,
198  int * const present,
199  int * const required);
200 
209 void KIM_Model_GetInfluenceDistance(KIM_Model const * const model,
210  double * const influenceDistance);
211 
221 void KIM_Model_GetNeighborListPointers(
222  KIM_Model const * const model,
223  int * const numberOfNeighborLists,
224  double const ** const cutoffs,
225  int const ** const modelWillNotRequestNeighborsOfNoncontributingParticles);
226 
234 void KIM_Model_GetUnits(KIM_Model const * const model,
235  KIM_LengthUnit * const lengthUnit,
236  KIM_EnergyUnit * const energyUnit,
237  KIM_ChargeUnit * const chargeUnit,
238  KIM_TemperatureUnit * const temperatureUnit,
239  KIM_TimeUnit * const timeUnit);
240 
249 int KIM_Model_ComputeArgumentsCreate(
250  KIM_Model const * const model,
251  KIM_ComputeArguments ** const computeArguments);
252 
261 int KIM_Model_ComputeArgumentsDestroy(
262  KIM_Model const * const model,
263  KIM_ComputeArguments ** const computeArguments);
264 
272 int KIM_Model_Compute(KIM_Model const * const model,
273  KIM_ComputeArguments const * const computeArguments);
274 
282 int KIM_Model_Extension(KIM_Model * const model,
283  char const * const extensionID,
284  void * const extensionStructure);
285 
293 int KIM_Model_ClearThenRefresh(KIM_Model * const model);
294 
303 int KIM_Model_WriteParameterizedModel(KIM_Model const * const model,
304  char const * const path,
305  char const * const modelName);
306 
315 int KIM_Model_GetSpeciesSupportAndCode(KIM_Model const * const model,
316  KIM_SpeciesName const speciesName,
317  int * const speciesIsSupported,
318  int * const code);
319 
328 void KIM_Model_GetNumberOfParameters(KIM_Model const * const model,
329  int * const numberOfParameters);
330 
339 int KIM_Model_GetParameterMetadata(KIM_Model const * const model,
340  int const parameterIndex,
341  KIM_DataType * const dataType,
342  int * const extent,
343  char const ** const name,
344  char const ** const description);
345 
355 int KIM_Model_GetParameterInteger(KIM_Model const * const model,
356  int const parameterIndex,
357  int const arrayIndex,
358  int * const parameterValue);
359 
369 int KIM_Model_GetParameterDouble(KIM_Model const * const model,
370  int const parameterIndex,
371  int const arrayIndex,
372  double * const parameterValue);
373 
382 int KIM_Model_SetParameterInteger(KIM_Model * const model,
383  int const parameterIndex,
384  int const arrayIndex,
385  int const parameterValue);
386 
395 int KIM_Model_SetParameterDouble(KIM_Model * const model,
396  int const parameterIndex,
397  int const arrayIndex,
398  double const parameterValue);
399 
408 void KIM_Model_SetSimulatorBufferPointer(KIM_Model * const model,
409  void * const ptr);
410 
419 void KIM_Model_GetSimulatorBufferPointer(KIM_Model const * const model,
420  void ** const ptr);
421 
429 char const * KIM_Model_ToString(KIM_Model const * const model);
430 
438 void KIM_Model_SetLogID(KIM_Model * const model, char const * const logID);
439 
447 void KIM_Model_PushLogVerbosity(KIM_Model * const model,
448  KIM_LogVerbosity const logVerbosity);
449 
457 void KIM_Model_PopLogVerbosity(KIM_Model * const model);
458 
459 #endif /* KIM_MODEL_H_ */
KIM_ComputeArguments
struct KIM_ComputeArguments KIM_ComputeArguments
Provides the primary interface to a KIM API ComputeArguments object and is meant to be used by simula...
Definition: KIM_ComputeArguments.h:105
KIM_Model_GetInfluenceDistance
void KIM_Model_GetInfluenceDistance(KIM_Model const *const model, double *const influenceDistance)
Get the Model's influence distance.
KIM_Model_WriteParameterizedModel
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.
KIM_Model_GetUnits
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.
KIM_Model_GetParameterMetadata
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.
KIM_Model_Destroy
void KIM_Model_Destroy(KIM_Model **const model)
Destroy a previously Model::Create'd object.
KIM_Model_PushLogVerbosity
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.
KIM_Model_GetNeighborListPointers
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.
KIM_EnergyUnit
An Extensible Enumeration for the EnergyUnit's supported by the KIM API.
Definition: KIM_EnergyUnit.h:46
KIM_Model_PopLogVerbosity
void KIM_Model_PopLogVerbosity(KIM_Model *const model)
Pop a LogVerbosity from the Model object's Log object verbosity stack.
KIM_Model_GetSpeciesSupportAndCode
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.
KIM_LengthUnit
An Extensible Enumeration for the LengthUnit's supported by the KIM API.
Definition: KIM_LengthUnit.h:46
KIM_ChargeUnit
An Extensible Enumeration for the ChargeUnit's supported by the KIM API.
Definition: KIM_ChargeUnit.h:46
KIM_Model_SetParameterDouble
int KIM_Model_SetParameterDouble(KIM_Model *const model, int const parameterIndex, int const arrayIndex, double const parameterValue)
Set a parameter value for the Model.
KIM_Model_SetSimulatorBufferPointer
void KIM_Model_SetSimulatorBufferPointer(KIM_Model *const model, void *const ptr)
Set the Simulator's buffer pointer within the Model object.
KIM::SUPPORT_STATUS::required
SupportStatus const required
The standard required status.
KIM_Model_ComputeArgumentsCreate
int KIM_Model_ComputeArgumentsCreate(KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
Create a new ComputeArguments object for the Model object.
KIM_Model_ToString
char const * KIM_Model_ToString(KIM_Model const *const model)
Get a string representing the internal state of the Model object.
KIM_Numbering
An Extensible Enumeration for the Numbering's supported by the KIM API.
Definition: KIM_Numbering.h:46
KIM_Model_SetParameterInteger
int KIM_Model_SetParameterInteger(KIM_Model *const model, int const parameterIndex, int const arrayIndex, int const parameterValue)
Set a parameter value for the Model.
KIM_DataType
An Extensible Enumeration for the DataType's supported by the KIM API.
Definition: KIM_DataType.h:46
KIM_Model_GetParameterDouble
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.
KIM_ModelRoutineName
An Extensible Enumeration for the ModelRoutineName's supported by the KIM API.
Definition: KIM_ModelRoutineName.h:47
KIM_LogVerbosity
An Extensible Enumeration for the LogVerbosity's supported by the KIM API.
Definition: KIM_LogVerbosity.h:50
KIM_Model_Create
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.
KIM_Model_GetNumberOfParameters
void KIM_Model_GetNumberOfParameters(KIM_Model const *const model, int *const numberOfParameters)
Get the number of parameter arrays provided by the Model.
KIM_TimeUnit
An Extensible Enumeration for the TimeUnit's supported by the KIM API.
Definition: KIM_TimeUnit.h:46
KIM_Model_ClearThenRefresh
int KIM_Model_ClearThenRefresh(KIM_Model *const model)
Clear influence distance and neighbor list pointers and refresh Model object after parameter changes...
KIM_Model_ComputeArgumentsDestroy
int KIM_Model_ComputeArgumentsDestroy(KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
Destroy a previously Model::ComputeArgumentsCreate'd object.
KIM_Model_Extension
int KIM_Model_Extension(KIM_Model *const model, char const *const extensionID, void *const extensionStructure)
Call the Model's MODEL_ROUTINE_NAME::Extension routine.
KIM_Model_IsRoutinePresent
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.
KIM_Model_GetParameterInteger
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.
KIM_Model_Compute
int KIM_Model_Compute(KIM_Model const *const model, KIM_ComputeArguments const *const computeArguments)
Call the Model's MODEL_ROUTINE_NAME::Compute routine.
KIM_Model_GetSimulatorBufferPointer
void KIM_Model_GetSimulatorBufferPointer(KIM_Model const *const model, void **const ptr)
Get the Simulator's buffer pointer from the Model object.
KIM_TemperatureUnit
An Extensible Enumeration for the TemperatureUnit's supported by the KIM API.
Definition: KIM_TemperatureUnit.h:47
KIM_Model_SetLogID
void KIM_Model_SetLogID(KIM_Model *const model, char const *const logID)
Set the identity of the Log object associated with the Model object.
KIM_Model
struct KIM_Model KIM_Model
Provides the primary interface to a KIM API Model object and is meant to be used by simulators...
Definition: KIM_Model.h:160
KIM_SpeciesName
An Extensible Enumeration for the SpeciesName's supported by the KIM API.
Definition: KIM_SpeciesName.h:46
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