#include "KIM_SimulatorHeaders.hpp"
#include "KIM_SupportedExtensions.hpp"
#include <cmath>
#include <iomanip>
#include <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <string>
Go to the source code of this file.
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void | fcc_cluster_neighborlist (int half, int numberOfParticles, double *coords, double cutoff, NeighList *nl) |
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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) |
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void | create_FCC_cluster (double FCCspacing, int nCellsPerSide, double *coords) |
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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) |
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int | main () |
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◆ DIM
◆ FCCSPACING
◆ MY_ERROR
#define MY_ERROR |
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message | ) |
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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 |
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message | ) |
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Value:{ \
std::cout << "* Warning : \"" << message << "\" : " << __LINE__ << ":" \
<< __FILE__ << std::endl; \
}
Definition at line 58 of file ex_test_Ar_fcc_cluster_cpp.cpp.
◆ NAMESTRLEN
◆ NCELLSPERSIDE
◆ NCLUSTERPARTS
◆ compute_loop()
void compute_loop |
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double const |
MinSpacing, |
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double const |
MaxSpacing, |
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double const |
SpacingIncr, |
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int const |
numberOfParticles_cluster, |
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double *const |
coords_cluster, |
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double const |
cutoff, |
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NeighList * |
nl, |
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KIM::Model const *const |
kim_cluster_model, |
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KIM::ComputeArguments const *const |
computeArguments, |
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double *const |
forces_cluster, |
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double *const |
energy_cluster_model |
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) |
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◆ create_FCC_cluster()
void create_FCC_cluster |
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double |
FCCspacing, |
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int |
nCellsPerSide, |
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double * |
coords |
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◆ fcc_cluster_neighborlist()
void fcc_cluster_neighborlist |
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int |
half, |
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int |
numberOfParticles, |
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double * |
coords, |
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double |
cutoff, |
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NeighList * |
nl |
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◆ get_cluster_neigh()
int get_cluster_neigh |
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void *const |
dataObject, |
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int const |
numberOfNeighborLists, |
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double const *const |
cutoffs, |
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int const |
neighborListIndex, |
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int const |
particleNumber, |
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int *const |
numberOfNeighbors, |
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int const **const |
neighborsOfParticle |
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) |
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◆ main()