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modernize and reformat with clang-tidy and clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-07-04 11:17:54 -04:00
parent cefe76919c
commit da2bd44b73
55 changed files with 980 additions and 971 deletions
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158
unittest/fortran/wrap_create_atoms.cpp
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@ -1,8 +1,8 @@
// unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper
#include "atom.h"
#include "lammps.h"
#include "library.h"
#include "atom.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
@ -56,39 +56,39 @@ TEST_F(LAMMPS_create_atoms, create_three)
#endif
double **x, **v;
EXPECT_EQ(lmp->atom->nlocal, 3);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 4) {
EXPECT_EQ(image[i],lammps_encode_image_flags(1,-1,3));
EXPECT_DOUBLE_EQ(x[i][0],1.0);
EXPECT_DOUBLE_EQ(x[i][1],1.8);
EXPECT_DOUBLE_EQ(x[i][2],2.718281828);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],1.0);
EXPECT_DOUBLE_EQ(v[i][2],-1.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(1, -1, 3));
EXPECT_DOUBLE_EQ(x[i][0], 1.0);
EXPECT_DOUBLE_EQ(x[i][1], 1.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.718281828);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 1.0);
EXPECT_DOUBLE_EQ(v[i][2], -1.0);
}
if (tag[i] == 5) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-2,-2,1));
EXPECT_DOUBLE_EQ(x[i][0],1.8);
EXPECT_DOUBLE_EQ(x[i][1],0.1);
EXPECT_DOUBLE_EQ(x[i][2],1.8);
EXPECT_DOUBLE_EQ(v[i][0],1.0);
EXPECT_DOUBLE_EQ(v[i][1],-1.0);
EXPECT_DOUBLE_EQ(v[i][2],3.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, -2, 1));
EXPECT_DOUBLE_EQ(x[i][0], 1.8);
EXPECT_DOUBLE_EQ(x[i][1], 0.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.8);
EXPECT_DOUBLE_EQ(v[i][0], 1.0);
EXPECT_DOUBLE_EQ(v[i][1], -1.0);
EXPECT_DOUBLE_EQ(v[i][2], 3.0);
}
if (tag[i] == 6) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-2,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.6);
EXPECT_DOUBLE_EQ(x[i][1],0.8);
EXPECT_DOUBLE_EQ(x[i][2],2.2);
EXPECT_DOUBLE_EQ(v[i][0],0.1);
EXPECT_DOUBLE_EQ(v[i][1],0.2);
EXPECT_DOUBLE_EQ(v[i][2],-0.2);
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.6);
EXPECT_DOUBLE_EQ(x[i][1], 0.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.2);
EXPECT_DOUBLE_EQ(v[i][0], 0.1);
EXPECT_DOUBLE_EQ(v[i][1], 0.2);
EXPECT_DOUBLE_EQ(v[i][2], -0.2);
}
}
};
@ -106,30 +106,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more)
EXPECT_EQ(lmp->atom->nlocal, 6);
f_lammps_create_two_more();
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
@ -149,30 +149,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
f_lammps_create_two_more_small();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-1,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(-1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(1,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
@ -192,28 +192,28 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
f_lammps_create_two_more_small2();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};