kim-api  2.1.4-git+v2.1.3-git-3-g4c859c7f.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Classes | Macros | Functions
ex_test_Ar_fcc_cluster_cpp.cpp File Reference
#include "KIM_SimulatorHeaders.hpp"
#include "KIM_SupportedExtensions.hpp"
#include <cmath>
#include <iomanip>
#include <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <string>
Include dependency graph for ex_test_Ar_fcc_cluster_cpp.cpp:

Go to the source code of this file.

Classes

struct  NeighList
 

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 dataObject, int const numberOfNeighborLists, 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)
 
void compute_loop (double const MinSpacing, double const MaxSpacing, double const SpacingIncr, int const numberOfParticles_cluster, double *const coords_cluster, double const cutoff, NeighList *nl, KIM::Model const *const kim_cluster_model, KIM::ComputeArguments const *const computeArguments, double *const forces_cluster, double *const energy_cluster_model)
 
int main ()
 

Macro Definition Documentation

◆ DIM

#define DIM   3

Definition at line 45 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ FCCSPACING

#define FCCSPACING   5.260

Definition at line 44 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 51 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ MY_WARNING

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

Definition at line 58 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NAMESTRLEN

#define NAMESTRLEN   128

Definition at line 42 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NCELLSPERSIDE

#define NCELLSPERSIDE   2

Definition at line 46 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ NCLUSTERPARTS

#define NCLUSTERPARTS
Value:

Definition at line 47 of file ex_test_Ar_fcc_cluster_cpp.cpp.

Function Documentation

◆ compute_loop()

void compute_loop ( double const  MinSpacing,
double const  MaxSpacing,
double const  SpacingIncr,
int const  numberOfParticles_cluster,
double *const  coords_cluster,
double const  cutoff,
NeighList nl,
KIM::Model const *const  kim_cluster_model,
KIM::ComputeArguments const *const  computeArguments,
double *const  forces_cluster,
double *const  energy_cluster_model 
)

Definition at line 484 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ create_FCC_cluster()

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

Definition at line 525 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 623 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ get_cluster_neigh()

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

Definition at line 672 of file ex_test_Ar_fcc_cluster_cpp.cpp.

◆ main()

int main ( )

Definition at line 105 of file ex_test_Ar_fcc_cluster_cpp.cpp.