44 #ifndef KIM_LOG_VERBOSITY_DEFINED_ 45 #define KIM_LOG_VERBOSITY_DEFINED_ 49 #ifndef KIM_SPECIES_NAME_DEFINED_ 50 #define KIM_SPECIES_NAME_DEFINED_ 54 #ifndef KIM_LANGUAGE_NAME_DEFINED_ 55 #define KIM_LANGUAGE_NAME_DEFINED_ 59 #ifndef KIM_NUMBERING_DEFINED_ 60 #define KIM_NUMBERING_DEFINED_ 64 #ifndef KIM_LENGTH_UNIT_DEFINED_ 65 #define KIM_LENGTH_UNIT_DEFINED_ 69 #ifndef KIM_DATA_TYPE_DEFINED_ 70 #define KIM_DATA_TYPE_DEFINED_ 74 #ifndef KIM_ENERGY_UNIT_DEFINED_ 75 #define KIM_ENERGY_UNIT_DEFINED_ 79 #ifndef KIM_CHARGE_UNIT_DEFINED_ 80 #define KIM_CHARGE_UNIT_DEFINED_ 84 #ifndef KIM_TEMPERATURE_UNIT_DEFINED_ 85 #define KIM_TEMPERATURE_UNIT_DEFINED_ 89 #ifndef KIM_TIME_UNIT_DEFINED_ 90 #define KIM_TIME_UNIT_DEFINED_ 94 #ifndef KIM_COMPUTE_ARGUMENTS_DEFINED_ 95 #define KIM_COMPUTE_ARGUMENTS_DEFINED_ 102 #ifndef KIM_MODEL_DEFINED_ 103 #define KIM_MODEL_DEFINED_ 113 char const *
const modelName,
114 int *
const requestedUnitsAccepted,
119 double *
const influenceDistance);
122 int *
const numberOfNeighborLists,
123 double const **
const cutoffs,
124 int const **
const paddingNeighborHints,
125 int const **
const halfListHints);
147 int *
const speciesIsSupported,
151 int *
const numberOfParameters);
153 KIM_Model const *
const model,
int const parameterIndex,
155 char const **
const description);
157 int const parameterIndex,
158 int const arrayIndex,
159 int *
const parameterValue);
161 int const parameterIndex,
162 int const arrayIndex,
163 double *
const parameterValue);
165 int const parameterIndex,
166 int const arrayIndex,
167 int const parameterValue);
169 int const parameterIndex,
170 int const arrayIndex,
171 double const parameterValue);
struct KIM_ComputeArguments KIM_ComputeArguments
void KIM_Model_GetInfluenceDistance(KIM_Model const *const model, double *const influenceDistance)
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)
void KIM_Model_Destroy(KIM_Model **const model)
void KIM_Model_PushLogVerbosity(KIM_Model *const model, KIM_LogVerbosity const logVerbosity)
void KIM_Model_PopLogVerbosity(KIM_Model *const model)
int KIM_Model_GetSpeciesSupportAndCode(KIM_Model const *const model, KIM_SpeciesName const speciesName, int *const speciesIsSupported, int *const code)
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_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)
int KIM_Model_ComputeArgumentsCreate(KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
int KIM_Model_SetParameterInteger(KIM_Model *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)
char const *const KIM_Model_String(KIM_Model const *const model)
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_GetNumberOfParameters(KIM_Model const *const model, int *const numberOfParameters)
int KIM_Model_ClearThenRefresh(KIM_Model *const model)
int KIM_Model_ComputeArgumentsDestroy(KIM_Model const *const model, KIM_ComputeArguments **const computeArguments)
int KIM_Model_GetParameterInteger(KIM_Model const *const model, int const parameterIndex, int const arrayIndex, int *const parameterValue)
int KIM_Model_Compute(KIM_Model const *const model, KIM_ComputeArguments const *const computeArguments)
void KIM_Model_GetSimulatorBufferPointer(KIM_Model const *const model, void **const ptr)
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_SetLogID(KIM_Model *const model, char const *const logID)
struct KIM_Model KIM_Model