kim-api  2.1.1-git+v2.1.0-git-5-g40fce32c.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Classes | Macros | Functions
ex_model_driver_P_Morse.c File Reference
#include "KIM_LogMacros.h"
#include "KIM_ModelDriverHeaders.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
Include dependency graph for ex_model_driver_P_Morse.c:

Go to the source code of this file.

Classes

struct  model_buffer
 

Macros

#define TRUE   1
 
#define FALSE   0
 
#define DIM   3 /* dimensionality of space */
 
#define SPECCODE   1 /* internal species code */
 
#define SPEC_NAME_LEN   64 /* max length of species name string */
 
#define SPEC_NAME_FMT   "%63s"
 
#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry
 
#define KIM_LOGGER_OBJECT_NAME   modelCompute
 
#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelDriverCreate_LogEntry
 
#define KIM_LOGGER_OBJECT_NAME   modelDriverCreate
 
#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelRefresh_LogEntry
 
#define KIM_LOGGER_OBJECT_NAME   modelRefresh
 
#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelComputeArgumentsCreate_LogEntry
 
#define KIM_LOGGER_OBJECT_NAME   modelComputeArgumentsCreate
 
#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelWriteParameterizedModel_LogEntry
 
#define KIM_LOGGER_OBJECT_NAME   modelWriteParameterizedModel
 

Functions

int model_driver_create (KIM_ModelDriverCreate *const modelDriverCreate, KIM_LengthUnit const requestedLengthUnit, KIM_EnergyUnit const requestedEnergyUnit, KIM_ChargeUnit const requestedChargeUnit, KIM_TemperatureUnit const requestedTemperatureUnit, KIM_TimeUnit const requestedTimeUnit)
 
static int destroy_routine (KIM_ModelDestroy *const modelDestroy)
 
static int compute_routine (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments)
 
static int compute_arguments_create (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate)
 
static int compute_arguments_destroy (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
 
static int refresh_routine (KIM_ModelRefresh *const modelRefresh)
 
static int write_parameterized_model (KIM_ModelWriteParameterizedModel const *const modelWriteParameterizedModel)
 
static void calc_phi (double const *epsilon, double const *C, double const *Rzero, double const *shift, double const cutoff, double const r, double *phi)
 
static void calc_phi_dphi (double const *epsilon, double const *C, double const *Rzero, double const *shift, double const cutoff, double const r, double *phi, double *dphi)
 

Macro Definition Documentation

◆ DIM

#define DIM   3 /* dimensionality of space */

Definition at line 55 of file ex_model_driver_P_Morse.c.

◆ FALSE

#define FALSE   0

Definition at line 50 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_FUNCTION_NAME [1/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry

Definition at line 723 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_FUNCTION_NAME [2/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelDriverCreate_LogEntry

Definition at line 723 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_FUNCTION_NAME [3/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelRefresh_LogEntry

Definition at line 723 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_FUNCTION_NAME [4/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelComputeArgumentsCreate_LogEntry

Definition at line 723 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_FUNCTION_NAME [5/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelWriteParameterizedModel_LogEntry

Definition at line 723 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_OBJECT_NAME [1/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 725 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_OBJECT_NAME [2/5]

#define KIM_LOGGER_OBJECT_NAME   modelDriverCreate

Definition at line 725 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_OBJECT_NAME [3/5]

#define KIM_LOGGER_OBJECT_NAME   modelRefresh

Definition at line 725 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_OBJECT_NAME [4/5]

#define KIM_LOGGER_OBJECT_NAME   modelComputeArgumentsCreate

Definition at line 725 of file ex_model_driver_P_Morse.c.

◆ KIM_LOGGER_OBJECT_NAME [5/5]

#define KIM_LOGGER_OBJECT_NAME   modelWriteParameterizedModel

Definition at line 725 of file ex_model_driver_P_Morse.c.

◆ SPEC_NAME_FMT

#define SPEC_NAME_FMT   "%63s"

Definition at line 58 of file ex_model_driver_P_Morse.c.

◆ SPEC_NAME_LEN

#define SPEC_NAME_LEN   64 /* max length of species name string */

Definition at line 57 of file ex_model_driver_P_Morse.c.

◆ SPECCODE

#define SPECCODE   1 /* internal species code */

Definition at line 56 of file ex_model_driver_P_Morse.c.

◆ TRUE

#define TRUE   1

Definition at line 49 of file ex_model_driver_P_Morse.c.

Function Documentation

◆ calc_phi()

static void calc_phi ( double const *  epsilon,
double const *  C,
double const *  Rzero,
double const *  shift,
double const  cutoff,
double const  r,
double *  phi 
)
static

Definition at line 122 of file ex_model_driver_P_Morse.c.

◆ calc_phi_dphi()

static void calc_phi_dphi ( double const *  epsilon,
double const *  C,
double const *  Rzero,
double const *  shift,
double const  cutoff,
double const  r,
double *  phi,
double *  dphi 
)
static

Definition at line 151 of file ex_model_driver_P_Morse.c.

◆ compute_arguments_create()

static int compute_arguments_create ( KIM_ModelCompute const *const  modelCompute,
KIM_ModelComputeArgumentsCreate *const  modelComputeArgumentsCreate 
)
static

Definition at line 676 of file ex_model_driver_P_Morse.c.

◆ compute_arguments_destroy()

static int compute_arguments_destroy ( KIM_ModelCompute const *const  modelCompute,
KIM_ModelComputeArgumentsDestroy *const  modelComputeArgumentsDestroy 
)
static

Definition at line 709 of file ex_model_driver_P_Morse.c.

◆ compute_routine()

static int compute_routine ( KIM_ModelCompute const *const  modelCompute,
KIM_ModelComputeArguments const *const  modelComputeArguments 
)
static

Definition at line 188 of file ex_model_driver_P_Morse.c.

◆ destroy_routine()

static int destroy_routine ( KIM_ModelDestroy *const  modelDestroy)
static

Definition at line 655 of file ex_model_driver_P_Morse.c.

◆ model_driver_create()

int model_driver_create ( KIM_ModelDriverCreate *const  modelDriverCreate,
KIM_LengthUnit const  requestedLengthUnit,
KIM_EnergyUnit const  requestedEnergyUnit,
KIM_ChargeUnit const  requestedChargeUnit,
KIM_TemperatureUnit const  requestedTemperatureUnit,
KIM_TimeUnit const  requestedTimeUnit 
)

Definition at line 385 of file ex_model_driver_P_Morse.c.

◆ refresh_routine()

int refresh_routine ( KIM_ModelRefresh *const  modelRefresh)
static

Definition at line 619 of file ex_model_driver_P_Morse.c.

◆ write_parameterized_model()

static int write_parameterized_model ( KIM_ModelWriteParameterizedModel const *const  modelWriteParameterizedModel)
static

Definition at line 726 of file ex_model_driver_P_Morse.c.