ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

modernize and reformat with clang-tidy and clang-format

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

77
unittest/fortran/wrap_fixexternal.cpp
View File

@ -18,7 +18,7 @@ void f_lammps_close();
void f_lammps_setup_fix_external_callback();
void f_lammps_setup_fix_external_array();
void f_lammps_set_fix_external_callbacks();
void f_lammps_get_force(int, double*);
void f_lammps_get_force(int, double *);
void f_lammps_reverse_direction();
void f_lammps_find_forces();
void f_lammps_add_energy();
@ -59,11 +59,11 @@ TEST_F(LAMMPS_fixexternal, callback)
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
double f[3];
f_lammps_get_force(1,f);
f_lammps_get_force(1, f);
EXPECT_DOUBLE_EQ(f[0], 3.0);
EXPECT_DOUBLE_EQ(f[1], -3.0);
EXPECT_DOUBLE_EQ(f[2], 3.75);
f_lammps_get_force(2,f);
f_lammps_get_force(2, f);
EXPECT_DOUBLE_EQ(f[0], -3.0);
EXPECT_DOUBLE_EQ(f[1], 3.0);
EXPECT_DOUBLE_EQ(f[2], -3.75);
@ -71,11 +71,11 @@ TEST_F(LAMMPS_fixexternal, callback)
f_lammps_reverse_direction();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
f_lammps_get_force(1,f);
f_lammps_get_force(1, f);
EXPECT_DOUBLE_EQ(f[0], -1.0);
EXPECT_DOUBLE_EQ(f[1], 1.0);
EXPECT_DOUBLE_EQ(f[2], -1.25);
f_lammps_get_force(2,f);
f_lammps_get_force(2, f);
EXPECT_DOUBLE_EQ(f[0], 1.0);
EXPECT_DOUBLE_EQ(f[1], -1.0);
EXPECT_DOUBLE_EQ(f[2], 1.25);
@ -85,7 +85,7 @@ TEST_F(LAMMPS_fixexternal, array)
{
f_lammps_setup_fix_external_array();
double **f;
f = (double**) lammps_extract_atom(lmp, "f");
f = (double **)lammps_extract_atom(lmp, "f");
f_lammps_find_forces();
lammps_command(lmp, "run 0");
EXPECT_DOUBLE_EQ(f[0][0], 14.0);
@ -112,19 +112,19 @@ TEST_F(LAMMPS_fixexternal, virial_global)
double virial[6], volume;
f_lammps_set_virial();
lammps_command(lmp, "run 0");
volume = lammps_get_thermo(lmp, "vol");
volume = lammps_get_thermo(lmp, "vol");
virial[0] = lammps_get_thermo(lmp, "pxx");
virial[1] = lammps_get_thermo(lmp, "pyy");
virial[2] = lammps_get_thermo(lmp, "pzz");
virial[3] = lammps_get_thermo(lmp, "pxy");
virial[4] = lammps_get_thermo(lmp, "pxz");
virial[5] = lammps_get_thermo(lmp, "pyz");
EXPECT_DOUBLE_EQ(virial[0], 1.0/volume);
EXPECT_DOUBLE_EQ(virial[1], 2.0/volume);
EXPECT_DOUBLE_EQ(virial[2], 2.5/volume);
EXPECT_DOUBLE_EQ(virial[3], -1.0/volume);
EXPECT_DOUBLE_EQ(virial[4], -2.25/volume);
EXPECT_DOUBLE_EQ(virial[5], -3.02/volume);
EXPECT_DOUBLE_EQ(virial[0], 1.0 / volume);
EXPECT_DOUBLE_EQ(virial[1], 2.0 / volume);
EXPECT_DOUBLE_EQ(virial[2], 2.5 / volume);
EXPECT_DOUBLE_EQ(virial[3], -1.0 / volume);
EXPECT_DOUBLE_EQ(virial[4], -2.25 / volume);
EXPECT_DOUBLE_EQ(virial[5], -3.02 / volume);
};
TEST_F(LAMMPS_fixexternal, energy_peratom)
@ -135,13 +135,12 @@ TEST_F(LAMMPS_fixexternal, energy_peratom)
double energy;
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
for (int i = 1; i <= nlocal; i++) {
energy = f_lammps_find_peratom_energy(i);
if (i == 1)
EXPECT_DOUBLE_EQ(energy, 1.0);
EXPECT_DOUBLE_EQ(energy, 1.0);
else
EXPECT_DOUBLE_EQ(energy, 10.0);
EXPECT_DOUBLE_EQ(energy, 10.0);
}
};
@ -153,26 +152,22 @@ TEST_F(LAMMPS_fixexternal, virial_peratom)
double virial[6];
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
for (int i = 1; i <= nlocal; i++) {
f_lammps_find_peratom_virial(virial, i);
if (i == 1)
{
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
}
else
{
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
if (i == 1) {
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
} else {
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
}
}
};
@ -184,11 +179,9 @@ TEST_F(LAMMPS_fixexternal, vector)
f_lammps_fixexternal_set_vector();
lammps_command(lmp, "run 0");
double *v;
for (int i = 0; i < 8; i++)
{
v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL,
LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i+1, *v);
std::free(v);
for (int i = 0; i < 8; i++) {
v = (double *)lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i + 1, *v);
std::free(v);
}
};