KIM API V2
Macros | Functions
ex_test_Ar_fcc_cluster_cpp.cpp File Reference
#include <stdlib.h>
#include <iostream>
#include <iomanip>
#include <string>
#include <cmath>
#include "KIM_LogVerbosity.hpp"
#include "KIM_LanguageName.hpp"
#include "KIM_DataType.hpp"
#include "KIM_SpeciesName.hpp"
#include "KIM_Numbering.hpp"
#include "KIM_Model.hpp"
#include "KIM_ArgumentName.hpp"
#include "KIM_CallbackName.hpp"
#include "KIM_SupportStatus.hpp"
#include "KIM_UnitSystem.hpp"

Go to the source code of this file.

Macros

#define NAMESTRLEN   128
 
#define FCCSPACING   5.260
 
#define DIM   3
 
#define NCELLSPERSIDE   2
 
#define NCLUSTERPARTS
 
#define MY_ERROR(message)
 
#define MY_WARNING(message)
 

Functions

void fcc_cluster_neighborlist (int half, int numberOfParticles, double *coords, double cutoff, NeighList *nl)
 
int get_cluster_neigh (void const *const dataObject, int const numberOfCutoffs, double const *const cutoffs, int const neighborListIndex, int const particleNumber, int *const numberOfNeighbors, int const **const neighborsOfParticle)
 
void create_FCC_cluster (double FCCspacing, int nCellsPerSide, double *coords)
 
int main ()
 

Macro Definition Documentation

◆ DIM

#define DIM   3

Definition at line 52 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ FCCSPACING

#define FCCSPACING   5.260

Definition at line 51 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ MY_ERROR

#define MY_ERROR (   message)
Value:
{ \
std::cout << "* Error : \"" << message << "\" : " \
<< __LINE__ << ":" << __FILE__ << std::endl; \
exit(1); \
}

Definition at line 58 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ MY_WARNING

#define MY_WARNING (   message)
Value:
{ \
std::cout << "* Error : \"" << message << "\" : " \
<< __LINE__ << ":" << __FILE__ << std::endl; \
}

Definition at line 65 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NAMESTRLEN

#define NAMESTRLEN   128

Definition at line 49 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NCELLSPERSIDE

#define NCELLSPERSIDE   2

Definition at line 53 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NCLUSTERPARTS

#define NCLUSTERPARTS

Function Documentation

◆ create_FCC_cluster()

void create_FCC_cluster ( double  FCCspacing,
int  nCellsPerSide,
double *  coords 
)

Definition at line 342 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ fcc_cluster_neighborlist()

void fcc_cluster_neighborlist ( int  half,
int  numberOfParticles,
double *  coords,
double  cutoff,
NeighList *  nl 
)

Definition at line 460 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ get_cluster_neigh()

int get_cluster_neigh ( void const *const  dataObject,
int const  numberOfCutoffs,
double const *const  cutoffs,
int const  neighborListIndex,
int const  particleNumber,
int *const  numberOfNeighbors,
int const **const  neighborsOfParticle 
)

Definition at line 506 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ main()

int main ( )

Definition at line 95 of file ex_test_Ar_fcc_cluster_cpp.cpp.