kim-api
2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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#include "KIM_FunctionTypes.h"
Go to the source code of this file.
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 | |
void | KIM_ModelDriverCreate_GetParameterFileDirectoryName (KIM_ModelDriverCreate const *const modelDriverCreate, char const **const directoryName) |
Get absolute path name of the temporary directory where parameter files provided by the model are written. More... | |
void | KIM_ModelDriverCreate_GetNumberOfParameterFiles (KIM_ModelDriverCreate const *const modelDriverCreate, int *const numberOfParameterFiles) |
Get the number of parameter files provided by the parameterized model. More... | |
int | KIM_ModelDriverCreate_GetParameterFileName (KIM_ModelDriverCreate const *const modelDriverCreate, int const index, char const **const parameterFileName) |
Get a particular parameter file name. More... | |
int | KIM_ModelDriverCreate_GetParameterFileBasename (KIM_ModelDriverCreate const *const modelDriverCreate, int const index, char const **const parameterFileBasename) |
Get a particular parameter file basename. The file is located in the Model's parameter file directory. More... | |
int | KIM_ModelDriverCreate_SetModelNumbering (KIM_ModelDriverCreate *const modelDriverCreate, KIM_Numbering const numbering) |
Set the Model's particle Numbering. More... | |
void | KIM_ModelDriverCreate_SetInfluenceDistancePointer (KIM_ModelDriverCreate *const modelDriverCreate, double const *const influenceDistance) |
Set the Model's influence distance data pointer. More... | |
void | KIM_ModelDriverCreate_SetNeighborListPointers (KIM_ModelDriverCreate *const modelDriverCreate, int const numberOfNeighborLists, double const *const cutoffs, int const *const modelWillNotRequestNeighborsOfNoncontributingParticles) |
Set the Model's neighbor list data pointers. More... | |
int | KIM_ModelDriverCreate_SetRoutinePointer (KIM_ModelDriverCreate *const modelDriverCreate, 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_ModelDriverCreate_SetSpeciesCode (KIM_ModelDriverCreate *const modelDriverCreate, KIM_SpeciesName const speciesName, int const code) |
Set integer code for supported SpeciesName. More... | |
int | KIM_ModelDriverCreate_SetParameterPointerInteger (KIM_ModelDriverCreate *const modelDriverCreate, 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_ModelDriverCreate_SetParameterPointerDouble (KIM_ModelDriverCreate *const modelDriverCreate, 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_ModelDriverCreate_SetModelBufferPointer (KIM_ModelDriverCreate *const modelDriverCreate, void *const ptr) |
Set the Model's buffer pointer within the Model object. More... | |
int | KIM_ModelDriverCreate_SetUnits (KIM_ModelDriverCreate *const modelDriverCreate, 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_ModelDriverCreate_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_ModelDriverCreate_LogEntry (KIM_ModelDriverCreate const *const modelDriverCreate, 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_ModelDriverCreate_ToString (KIM_ModelDriverCreate const *const modelDriverCreate) |
Get a string representing the internal state of the Model object. More... | |
typedef struct KIM_LanguageName KIM_LanguageName |
typedef struct KIM_LogVerbosity KIM_LogVerbosity |
typedef struct KIM_ModelRoutineName KIM_ModelRoutineName |
typedef struct KIM_Numbering KIM_Numbering |
typedef struct KIM_SpeciesName KIM_SpeciesName |
int KIM_ModelDriverCreate_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.
void KIM_ModelDriverCreate_GetNumberOfParameterFiles | ( | KIM_ModelDriverCreate const *const | modelDriverCreate, |
int *const | numberOfParameterFiles | ||
) |
Get the number of parameter files provided by the parameterized model.
int KIM_ModelDriverCreate_GetParameterFileBasename | ( | KIM_ModelDriverCreate const *const | modelDriverCreate, |
int const | index, | ||
char const **const | parameterFileBasename | ||
) |
Get a particular parameter file basename. The file is located in the Model's parameter file directory.
void KIM_ModelDriverCreate_GetParameterFileDirectoryName | ( | KIM_ModelDriverCreate const *const | modelDriverCreate, |
char const **const | directoryName | ||
) |
Get absolute path name of the temporary directory where parameter files provided by the model are written.
int KIM_ModelDriverCreate_GetParameterFileName | ( | KIM_ModelDriverCreate const *const | modelDriverCreate, |
int const | index, | ||
char const **const | parameterFileName | ||
) |
Get a particular parameter file name.
void KIM_ModelDriverCreate_LogEntry | ( | KIM_ModelDriverCreate const *const | modelDriverCreate, |
KIM_LogVerbosity const | logVerbosity, | ||
char const *const | message, | ||
int const | lineNumber, | ||
char const *const | fileName | ||
) |
Write a log entry into the log file.
void KIM_ModelDriverCreate_SetInfluenceDistancePointer | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
double const *const | influenceDistance | ||
) |
Set the Model's influence distance data pointer.
void KIM_ModelDriverCreate_SetModelBufferPointer | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
void *const | ptr | ||
) |
Set the Model's buffer pointer within the Model object.
int KIM_ModelDriverCreate_SetModelNumbering | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
KIM_Numbering const | numbering | ||
) |
Set the Model's particle Numbering.
void KIM_ModelDriverCreate_SetNeighborListPointers | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
int const | numberOfNeighborLists, | ||
double const *const | cutoffs, | ||
int const *const | modelWillNotRequestNeighborsOfNoncontributingParticles | ||
) |
Set the Model's neighbor list data pointers.
int KIM_ModelDriverCreate_SetParameterPointerDouble | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
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.
int KIM_ModelDriverCreate_SetParameterPointerInteger | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
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.
int KIM_ModelDriverCreate_SetRoutinePointer | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
KIM_ModelRoutineName const | modelRoutineName, | ||
KIM_LanguageName const | languageName, | ||
int const | required, | ||
KIM_Function *const | fptr | ||
) |
Set the function pointer for the ModelRoutineName of interest.
int KIM_ModelDriverCreate_SetSpeciesCode | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
KIM_SpeciesName const | speciesName, | ||
int const | code | ||
) |
Set integer code for supported SpeciesName.
int KIM_ModelDriverCreate_SetUnits | ( | KIM_ModelDriverCreate *const | modelDriverCreate, |
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.
char const* KIM_ModelDriverCreate_ToString | ( | KIM_ModelDriverCreate const *const | modelDriverCreate | ) |
Get a string representing the internal state of the Model object.