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add minimal test for neighbor list functions

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This commit is contained in:
Axel Kohlmeyer
2021-04-03 10:00:14 -04:00
parent cea4298946
commit 1a48667026
1 changed files with 54 additions and 0 deletions
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54
unittest/c-library/test_library_properties.cpp
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@ -315,6 +315,60 @@ TEST_F(LibraryProperties, global)
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
};
TEST_F(LibraryProperties, neighlist)
{
if (!lammps_has_style(lmp, "pair", "sw")) GTEST_SKIP();
const char sysinit[] = "boundary f f f\n"
"units real\n"
"region box block -5 5 -5 5 -5 5\n"
"create_box 2 box\n"
"mass 1 1.0\n"
"mass 2 1.0\n"
"pair_style hybrid/overlay lj/cut 4.0 lj/cut 4.0 morse 4.0 sw\n"
"pair_coeff * * sw Si.sw Si NULL\n"
"pair_coeff 1 2 morse 0.2 2.0 2.0\n"
"pair_coeff 2 2 lj/cut 1 0.1 2.0\n"
"pair_coeff * * lj/cut 2 0.01 2.0\n"
"compute dist all pair/local dist\n"
"fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector\n"
"thermo_style custom f_dist[*]";
const double pos[] = {0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1,
0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0};
const tagint ids[] = {1, 2, 3, 4, 5, 6, 7};
const int types[] = {1, 1, 1, 1, 2, 2, 2};
const int numatoms = sizeof(ids) / sizeof(tagint);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_commands_string(lmp, sysinit);
lammps_create_atoms(lmp, numatoms, ids, types, pos, nullptr, nullptr, 0);
lammps_command(lmp, "run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
int nhisto = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,0,0);
int nskip = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,1,0);
double minval = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,2,0);
double maxval = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,3,0);
// 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
EXPECT_EQ(nhisto,21);
EXPECT_EQ(nskip,0);
EXPECT_DOUBLE_EQ(minval,1.0);
EXPECT_DOUBLE_EQ(maxval,2.1);
const int nlocal = lammps_extract_setting(lmp, "nlocal");
EXPECT_EQ(nlocal, numatoms);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0), -1);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0),-1);
EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0),-1);
EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0),-1);
};
class AtomProperties : public ::testing::Test {
protected:
void *lmp;