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_ModelCreate.h File Reference
#include "KIM_FunctionTypes.h"
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Typedefs

typedef struct KIM_LogVerbosity KIM_LogVerbosity
 Forward declaration. More...
 
typedef struct KIM_LanguageName KIM_LanguageName
 Forward declaration. More...
 
typedef struct KIM_Numbering KIM_Numbering
 Forward declaration. More...
 
typedef struct KIM_ModelRoutineName KIM_ModelRoutineName
 Forward declaration. More...
 
typedef struct KIM_SpeciesName KIM_SpeciesName
 Forward declaration. More...
 

Functions

int KIM_ModelCreate_SetModelNumbering (KIM_ModelCreate *const modelCreate, KIM_Numbering const numbering)
 Set the Model's particle Numbering. More...
 
void KIM_ModelCreate_SetInfluenceDistancePointer (KIM_ModelCreate *const modelCreate, double const *const influenceDistance)
 Set the Model's influence distance data pointer. More...
 
void KIM_ModelCreate_SetNeighborListPointers (KIM_ModelCreate *const modelCreate, int const numberOfNeighborLists, double const *const cutoffs, int const *const modelWillNotRequestNeighborsOfNoncontributingParticles)
 Set the Model's neighbor list data pointers. More...
 
int KIM_ModelCreate_SetRoutinePointer (KIM_ModelCreate *const modelCreate, KIM_ModelRoutineName const modelRoutineName, KIM_LanguageName const languageName, int const required, KIM_Function *const fptr)
 Set the function pointer for the ModelRoutineName of interest. More...
 
int KIM_ModelCreate_SetSpeciesCode (KIM_ModelCreate *const modelCreate, KIM_SpeciesName const speciesName, int const code)
 Set integer code for supported SpeciesName. More...
 
int KIM_ModelCreate_SetParameterPointerInteger (KIM_ModelCreate *const modelCreate, int const extent, int *const ptr, char const *const name, char const *const description)
 Set the next parameter data pointer to be provided by the model. More...
 
int KIM_ModelCreate_SetParameterPointerDouble (KIM_ModelCreate *const modelCreate, int const extent, double *const ptr, char const *const name, char const *const description)
 Set the next parameter data pointer to be provided by the model. More...
 
void KIM_ModelCreate_SetModelBufferPointer (KIM_ModelCreate *const modelCreate, void *const ptr)
 Set the Model's buffer pointer within the Model object. More...
 
int KIM_ModelCreate_SetUnits (KIM_ModelCreate *const modelCreate, KIM_LengthUnit const lengthUnit, KIM_EnergyUnit const energyUnit, KIM_ChargeUnit const chargeUnit, KIM_TemperatureUnit const temperatureUnit, KIM_TimeUnit const timeUnit)
 Set the Model's base unit values. More...
 
int KIM_ModelCreate_ConvertUnit (KIM_LengthUnit const fromLengthUnit, KIM_EnergyUnit const fromEnergyUnit, KIM_ChargeUnit const fromChargeUnit, KIM_TemperatureUnit const fromTemperatureUnit, KIM_TimeUnit const fromTimeUnit, KIM_LengthUnit const toLengthUnit, KIM_EnergyUnit const toEnergyUnit, KIM_ChargeUnit const toChargeUnit, KIM_TemperatureUnit const toTemperatureUnit, KIM_TimeUnit const toTimeUnit, double const lengthExponent, double const energyExponent, double const chargeExponent, double const temperatureExponent, double const timeExponent, double *const conversionFactor)
 Get the multiplicative factor to convert between a derived unit represented in two different sets of base units. More...
 
void KIM_ModelCreate_LogEntry (KIM_ModelCreate const *const modelCreate, 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_ModelCreate_ToString (KIM_ModelCreate const *const modelCreate)
 Get a string representing the internal state of the Model object. More...
 

Typedef Documentation

◆ KIM_LanguageName

Forward declaration.

Since
2.0

Definition at line 61 of file KIM_ModelCreate.h.

◆ KIM_LogVerbosity

Forward declaration.

Since
2.0

Definition at line 51 of file KIM_ModelCreate.h.

◆ KIM_ModelRoutineName

Forward declaration.

Since
2.0

Definition at line 81 of file KIM_ModelCreate.h.

◆ KIM_Numbering

typedef struct KIM_Numbering KIM_Numbering

Forward declaration.

Since
2.0

Definition at line 71 of file KIM_ModelCreate.h.

◆ KIM_SpeciesName

Forward declaration.

Since
2.0

Definition at line 91 of file KIM_ModelCreate.h.

Function Documentation

◆ KIM_ModelCreate_ConvertUnit()

int KIM_ModelCreate_ConvertUnit ( KIM_LengthUnit const  fromLengthUnit,
KIM_EnergyUnit const  fromEnergyUnit,
KIM_ChargeUnit const  fromChargeUnit,
KIM_TemperatureUnit const  fromTemperatureUnit,
KIM_TimeUnit const  fromTimeUnit,
KIM_LengthUnit const  toLengthUnit,
KIM_EnergyUnit const  toEnergyUnit,
KIM_ChargeUnit const  toChargeUnit,
KIM_TemperatureUnit const  toTemperatureUnit,
KIM_TimeUnit const  toTimeUnit,
double const  lengthExponent,
double const  energyExponent,
double const  chargeExponent,
double const  temperatureExponent,
double const  timeExponent,
double *const  conversionFactor 
)

Get the multiplicative factor to convert between a derived unit represented in two different sets of base units.

See also
KIM::ModelCreate::ConvertUnit, kim_model_create_module::kim_convert_unit
Since
2.0

◆ KIM_ModelCreate_LogEntry()

void KIM_ModelCreate_LogEntry ( KIM_ModelCreate const *const  modelCreate,
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::ModelCreate::LogEntry, kim_model_create_module::kim_log_entry
Since
2.0

◆ KIM_ModelCreate_SetInfluenceDistancePointer()

void KIM_ModelCreate_SetInfluenceDistancePointer ( KIM_ModelCreate *const  modelCreate,
double const *const  influenceDistance 
)

Set the Model's influence distance data pointer.

See also
KIM::ModelCreate::SetInfluenceDistancePointer, kim_model_create_module::kim_set_influence_distance_pointer
Since
2.0

◆ KIM_ModelCreate_SetModelBufferPointer()

void KIM_ModelCreate_SetModelBufferPointer ( KIM_ModelCreate *const  modelCreate,
void *const  ptr 
)

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

See also
KIM::ModelCreate::SetModelBufferPointer, kim_model_create_module::kim_set_model_buffer_pointer
Since
2.0

◆ KIM_ModelCreate_SetModelNumbering()

int KIM_ModelCreate_SetModelNumbering ( KIM_ModelCreate *const  modelCreate,
KIM_Numbering const  numbering 
)

Set the Model's particle Numbering.

See also
KIM::ModelCreate::SetModelNumbering, kim_model_create_module::kim_set_model_numbering
Since
2.0

◆ KIM_ModelCreate_SetNeighborListPointers()

void KIM_ModelCreate_SetNeighborListPointers ( KIM_ModelCreate *const  modelCreate,
int const  numberOfNeighborLists,
double const *const  cutoffs,
int const *const  modelWillNotRequestNeighborsOfNoncontributingParticles 
)

Set the Model's neighbor list data pointers.

See also
KIM::ModelCreate::SetNeighborListPointers, kim_model_create_module::kim_set_neighbor_list_pointers
Since
2.0

◆ KIM_ModelCreate_SetParameterPointerDouble()

int KIM_ModelCreate_SetParameterPointerDouble ( KIM_ModelCreate *const  modelCreate,
int const  extent,
double *const  ptr,
char const *const  name,
char const *const  description 
)

Set the next parameter data pointer to be provided by the model.

See also
KIM::ModelCreate::SetParameterPointer, kim_model_create_module::kim_set_parameter_pointer
Since
2.0

◆ KIM_ModelCreate_SetParameterPointerInteger()

int KIM_ModelCreate_SetParameterPointerInteger ( KIM_ModelCreate *const  modelCreate,
int const  extent,
int *const  ptr,
char const *const  name,
char const *const  description 
)

Set the next parameter data pointer to be provided by the model.

See also
KIM::ModelCreate::SetParameterPointer, kim_model_create_module::kim_set_parameter_pointer
Since
2.0

◆ KIM_ModelCreate_SetRoutinePointer()

int KIM_ModelCreate_SetRoutinePointer ( KIM_ModelCreate *const  modelCreate,
KIM_ModelRoutineName const  modelRoutineName,
KIM_LanguageName const  languageName,
int const  required,
KIM_Function *const  fptr 
)

Set the function pointer for the ModelRoutineName of interest.

See also
KIM::ModelCreate::SetRoutinePointer, kim_model_create_module::kim_set_routine_pointer
Since
2.0

◆ KIM_ModelCreate_SetSpeciesCode()

int KIM_ModelCreate_SetSpeciesCode ( KIM_ModelCreate *const  modelCreate,
KIM_SpeciesName const  speciesName,
int const  code 
)

Set integer code for supported SpeciesName.

See also
KIM::ModelCreate::SetSpeciesCode, kim_model_create_module::kim_set_species_code
Since
2.0

◆ KIM_ModelCreate_SetUnits()

int KIM_ModelCreate_SetUnits ( KIM_ModelCreate *const  modelCreate,
KIM_LengthUnit const  lengthUnit,
KIM_EnergyUnit const  energyUnit,
KIM_ChargeUnit const  chargeUnit,
KIM_TemperatureUnit const  temperatureUnit,
KIM_TimeUnit const  timeUnit 
)

Set the Model's base unit values.

See also
KIM::ModelCreate::SetUnits, kim_model_create_module::kim_set_units
Since
2.0

◆ KIM_ModelCreate_ToString()

char const* KIM_ModelCreate_ToString ( KIM_ModelCreate const *const  modelCreate)

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

See also
KIM::ModelCreate::ToString, kim_model_create_module::kim_to_string
Since
2.0