KIM API V2
Macros | Typedefs | Functions
KIM_Model.h File Reference
#include "KIM_func.h"

Go to the source code of this file.

Macros

#define KIM_LOG_VERBOSITY_DEFINED_
 
#define KIM_SPECIES_NAME_DEFINED_
 
#define KIM_LANGUAGE_NAME_DEFINED_
 
#define KIM_NUMBERING_DEFINED_
 
#define KIM_LENGTH_UNIT_DEFINED_
 
#define KIM_DATA_TYPE_DEFINED_
 
#define KIM_ENERGY_UNIT_DEFINED_
 
#define KIM_CHARGE_UNIT_DEFINED_
 
#define KIM_TEMPERATURE_UNIT_DEFINED_
 
#define KIM_TIME_UNIT_DEFINED_
 
#define KIM_COMPUTE_ARGUMENTS_DEFINED_
 
#define KIM_MODEL_DEFINED_
 

Typedefs

typedef struct KIM_LogVerbosity KIM_LogVerbosity
 
typedef struct KIM_SpeciesName KIM_SpeciesName
 
typedef struct KIM_LanguageName KIM_LanguageName
 
typedef struct KIM_Numbering KIM_Numbering
 
typedef struct KIM_LengthUnit KIM_LengthUnit
 
typedef struct KIM_DataType KIM_DataType
 
typedef struct KIM_EnergyUnit KIM_EnergyUnit
 
typedef struct KIM_ChargeUnit KIM_ChargeUnit
 
typedef struct KIM_TemperatureUnit KIM_TemperatureUnit
 
typedef struct KIM_TimeUnit KIM_TimeUnit
 
typedef struct KIM_ComputeArguments KIM_ComputeArguments
 
typedef struct KIM_Model KIM_Model
 

Functions

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)
 
void KIM_Model_Destroy (KIM_Model **const model)
 
void KIM_Model_GetInfluenceDistance (KIM_Model const *const model, double *const influenceDistance)
 
void KIM_Model_GetNeighborListPointers (KIM_Model const *const model, int *const numberOfNeighborLists, double const **const cutoffs, int const **const paddingNeighborHints, int const **const halfListHints)
 
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)
 
int KIM_Model_ComputeArgumentsCreate (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
 
int KIM_Model_ComputeArgumentsDestroy (KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
 
int KIM_Model_Compute (KIM_Model const *const model, KIM_ComputeArguments const *const computeArguments)
 
int KIM_Model_ClearThenRefresh (KIM_Model *const model)
 
int KIM_Model_GetSpeciesSupportAndCode (KIM_Model const *const model, KIM_SpeciesName const speciesName, int *const speciesIsSupported, int *const code)
 
void KIM_Model_GetNumberOfParameters (KIM_Model const *const model, int *const numberOfParameters)
 
int KIM_Model_GetParameterDataTypeExtentAndDescription (KIM_Model const *const model, int const parameterIndex, KIM_DataType *const dataType, int *const extent, char const **const description)
 
int KIM_Model_GetParameterInteger (KIM_Model const *const model, int const parameterIndex, int const arrayIndex, int *const parameterValue)
 
int KIM_Model_GetParameterDouble (KIM_Model const *const model, int const parameterIndex, int const arrayIndex, double *const parameterValue)
 
int KIM_Model_SetParameterInteger (KIM_Model *const model, int const parameterIndex, int const arrayIndex, int const parameterValue)
 
int KIM_Model_SetParameterDouble (KIM_Model *const model, int const parameterIndex, int const arrayIndex, double const parameterValue)
 
void KIM_Model_SetSimulatorBufferPointer (KIM_Model *const model, void *const ptr)
 
void KIM_Model_GetSimulatorBufferPointer (KIM_Model const *const model, void **const ptr)
 
char const *const KIM_Model_String (KIM_Model const *const model)
 
void KIM_Model_SetLogID (KIM_Model *const model, char const *const logID)
 
void KIM_Model_PushLogVerbosity (KIM_Model *const model, KIM_LogVerbosity const logVerbosity)
 
void KIM_Model_PopLogVerbosity (KIM_Model *const model)
 

Macro Definition Documentation

◆ KIM_CHARGE_UNIT_DEFINED_

#define KIM_CHARGE_UNIT_DEFINED_

Definition at line 80 of file KIM_Model.h.

◆ KIM_COMPUTE_ARGUMENTS_DEFINED_

#define KIM_COMPUTE_ARGUMENTS_DEFINED_

Definition at line 95 of file KIM_Model.h.

◆ KIM_DATA_TYPE_DEFINED_

#define KIM_DATA_TYPE_DEFINED_

Definition at line 70 of file KIM_Model.h.

◆ KIM_ENERGY_UNIT_DEFINED_

#define KIM_ENERGY_UNIT_DEFINED_

Definition at line 75 of file KIM_Model.h.

◆ KIM_LANGUAGE_NAME_DEFINED_

#define KIM_LANGUAGE_NAME_DEFINED_

Definition at line 55 of file KIM_Model.h.

◆ KIM_LENGTH_UNIT_DEFINED_

#define KIM_LENGTH_UNIT_DEFINED_

Definition at line 65 of file KIM_Model.h.

◆ KIM_LOG_VERBOSITY_DEFINED_

#define KIM_LOG_VERBOSITY_DEFINED_

Definition at line 45 of file KIM_Model.h.

◆ KIM_MODEL_DEFINED_

#define KIM_MODEL_DEFINED_

Definition at line 103 of file KIM_Model.h.

◆ KIM_NUMBERING_DEFINED_

#define KIM_NUMBERING_DEFINED_

Definition at line 60 of file KIM_Model.h.

◆ KIM_SPECIES_NAME_DEFINED_

#define KIM_SPECIES_NAME_DEFINED_

Definition at line 50 of file KIM_Model.h.

◆ KIM_TEMPERATURE_UNIT_DEFINED_

#define KIM_TEMPERATURE_UNIT_DEFINED_

Definition at line 85 of file KIM_Model.h.

◆ KIM_TIME_UNIT_DEFINED_

#define KIM_TIME_UNIT_DEFINED_

Definition at line 90 of file KIM_Model.h.

Typedef Documentation

◆ KIM_ChargeUnit

Definition at line 81 of file KIM_Model.h.

◆ KIM_ComputeArguments

Definition at line 96 of file KIM_Model.h.

◆ KIM_DataType

typedef struct KIM_DataType KIM_DataType

Definition at line 71 of file KIM_Model.h.

◆ KIM_EnergyUnit

Definition at line 76 of file KIM_Model.h.

◆ KIM_LanguageName

Definition at line 56 of file KIM_Model.h.

◆ KIM_LengthUnit

Definition at line 66 of file KIM_Model.h.

◆ KIM_LogVerbosity

Definition at line 46 of file KIM_Model.h.

◆ KIM_Model

typedef struct KIM_Model KIM_Model

Definition at line 104 of file KIM_Model.h.

◆ KIM_Numbering

typedef struct KIM_Numbering KIM_Numbering

Definition at line 61 of file KIM_Model.h.

◆ KIM_SpeciesName

Definition at line 51 of file KIM_Model.h.

◆ KIM_TemperatureUnit

Definition at line 86 of file KIM_Model.h.

◆ KIM_TimeUnit

typedef struct KIM_TimeUnit KIM_TimeUnit

Definition at line 91 of file KIM_Model.h.

Function Documentation

◆ KIM_Model_ClearThenRefresh()

int KIM_Model_ClearThenRefresh ( KIM_Model *const  model)

◆ KIM_Model_Compute()

int KIM_Model_Compute ( KIM_Model const *const  model,
KIM_ComputeArguments const *const  computeArguments 
)

◆ KIM_Model_ComputeArgumentsCreate()

int KIM_Model_ComputeArgumentsCreate ( KIM_Model const *const  model,
KIM_ComputeArguments **const  computeArguments 
)

◆ KIM_Model_ComputeArgumentsDestroy()

int KIM_Model_ComputeArgumentsDestroy ( KIM_Model const *const  model,
KIM_ComputeArguments **const  computeArguments 
)

◆ 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 
)

◆ KIM_Model_Destroy()

void KIM_Model_Destroy ( KIM_Model **const  model)

◆ KIM_Model_GetInfluenceDistance()

void KIM_Model_GetInfluenceDistance ( KIM_Model const *const  model,
double *const  influenceDistance 
)

◆ KIM_Model_GetNeighborListPointers()

void KIM_Model_GetNeighborListPointers ( KIM_Model const *const  model,
int *const  numberOfNeighborLists,
double const **const  cutoffs,
int const **const  paddingNeighborHints,
int const **const  halfListHints 
)

◆ KIM_Model_GetNumberOfParameters()

void KIM_Model_GetNumberOfParameters ( KIM_Model const *const  model,
int *const  numberOfParameters 
)

◆ KIM_Model_GetParameterDataTypeExtentAndDescription()

int KIM_Model_GetParameterDataTypeExtentAndDescription ( KIM_Model const *const  model,
int const  parameterIndex,
KIM_DataType *const  dataType,
int *const  extent,
char const **const  description 
)

◆ KIM_Model_GetParameterDouble()

int KIM_Model_GetParameterDouble ( KIM_Model const *const  model,
int const  parameterIndex,
int const  arrayIndex,
double *const  parameterValue 
)

◆ KIM_Model_GetParameterInteger()

int KIM_Model_GetParameterInteger ( KIM_Model const *const  model,
int const  parameterIndex,
int const  arrayIndex,
int *const  parameterValue 
)

◆ KIM_Model_GetSimulatorBufferPointer()

void KIM_Model_GetSimulatorBufferPointer ( KIM_Model const *const  model,
void **const  ptr 
)

◆ KIM_Model_GetSpeciesSupportAndCode()

int KIM_Model_GetSpeciesSupportAndCode ( KIM_Model const *const  model,
KIM_SpeciesName const  speciesName,
int *const  speciesIsSupported,
int *const  code 
)

◆ 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 
)

◆ KIM_Model_PopLogVerbosity()

void KIM_Model_PopLogVerbosity ( KIM_Model *const  model)

◆ KIM_Model_PushLogVerbosity()

void KIM_Model_PushLogVerbosity ( KIM_Model *const  model,
KIM_LogVerbosity const  logVerbosity 
)

◆ KIM_Model_SetLogID()

void KIM_Model_SetLogID ( KIM_Model *const  model,
char const *const  logID 
)

◆ KIM_Model_SetParameterDouble()

int KIM_Model_SetParameterDouble ( KIM_Model *const  model,
int const  parameterIndex,
int const  arrayIndex,
double const  parameterValue 
)

◆ KIM_Model_SetParameterInteger()

int KIM_Model_SetParameterInteger ( KIM_Model *const  model,
int const  parameterIndex,
int const  arrayIndex,
int const  parameterValue 
)

◆ KIM_Model_SetSimulatorBufferPointer()

void KIM_Model_SetSimulatorBufferPointer ( KIM_Model *const  model,
void *const  ptr 
)

◆ KIM_Model_String()

char const* const KIM_Model_String ( KIM_Model const *const  model)