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

add tests for compute property/chunk angmom/chunk ,com/chunk, dipole/chunk

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-10-01 13:35:19 -04:00
parent eeff6aa06c
commit 3980344b67
1 changed files with 113 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

118
unittest/commands/test_compute_chunk.cpp
View File

@ -23,7 +23,8 @@
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
bool verbose = false;
static constexpr double EPSILON = 1.0e-6;
namespace LAMMPS_NS {
@ -103,9 +104,8 @@ TEST_F(ComputeChunkTest, ChunkAtom)
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("dump d1 all custom 1 binsph.lammpstrj id c_binsph");
command("dump d2 all custom 1 bincyl.lammpstrj id c_bincyl");
command("dump d3 all custom 1 types.lammpstrj id c_types");
command("dump 1 all custom 1 compute_chunk_atom.lammpstrj "
"id c_bin1d c_bin2d c_bin3d c_binsph c_bincyl c_mols c_types c_tags");
command("run 0 post no");
END_HIDE_OUTPUT();
@ -145,15 +145,123 @@ TEST_F(ComputeChunkTest, ChunkAtom)
"compress yes units box");
END_HIDE_OUTPUT();
EXPECT_EQ(get_scalar("bin1d"), 5);
EXPECT_EQ(get_scalar("bin3d"), 150);
EXPECT_EQ(get_scalar("bin3d"), 12);
cbin1d = get_peratom("bin1d");
tag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cbin1d[i], chalf1d[(int)tag[i]]);
}
// cleanup
platform::unlink("compute_chunk_atom.lammpstrj");
}
TEST_F(ComputeChunkTest, PropertyChunk)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("uncompute bin3d");
command("compute bin3d all chunk/atom bin/3d x lower 3.0 y lower 3.0 z lower 3.0 "
"compress yes units box");
command("compute prop1 all property/chunk bin1d count");
command("compute prop2 all property/chunk bin2d count");
command("compute prop3 all property/chunk bin3d id count");
command("fix hist1 all ave/time 1 1 1 c_prop1 mode vector");
command("fix hist2 all ave/time 1 1 1 c_prop2 mode vector");
command("fix hist3 all ave/time 1 1 1 c_prop3[*] mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cprop1 = get_vector("prop1");
EXPECT_EQ(cprop1[0], 0);
EXPECT_EQ(cprop1[1], 7);
EXPECT_EQ(cprop1[2], 16);
EXPECT_EQ(cprop1[3], 6);
EXPECT_EQ(cprop1[4], 0);
auto cprop2 = get_vector("prop2");
int nempty = 0;
int ncount = 0;
for (int i = 0; i < 25; ++i) {
if (cprop2[i] == 0)
++nempty;
else
ncount += cprop2[i];
}
EXPECT_EQ(nempty, 17);
EXPECT_EQ(ncount, 29);
auto cprop3 = get_array("prop3");
EXPECT_EQ(cprop3[0][0], 34);
EXPECT_EQ(cprop3[1][0], 38);
EXPECT_EQ(cprop3[2][0], 43);
EXPECT_EQ(cprop3[3][0], 58);
EXPECT_EQ(cprop3[4][0], 59);
EXPECT_EQ(cprop3[5][0], 62);
EXPECT_EQ(cprop3[6][0], 63);
EXPECT_EQ(cprop3[7][0], 67);
EXPECT_EQ(cprop3[8][0], 68);
EXPECT_EQ(cprop3[9][0], 69);
EXPECT_EQ(cprop3[10][0], 82);
EXPECT_EQ(cprop3[11][0], 88);
EXPECT_EQ(cprop3[0][1], 3);
EXPECT_EQ(cprop3[1][1], 2);
EXPECT_EQ(cprop3[2][1], 2);
EXPECT_EQ(cprop3[3][1], 2);
EXPECT_EQ(cprop3[4][1], 1);
EXPECT_EQ(cprop3[5][1], 2);
EXPECT_EQ(cprop3[6][1], 4);
EXPECT_EQ(cprop3[7][1], 3);
EXPECT_EQ(cprop3[8][1], 1);
EXPECT_EQ(cprop3[9][1], 3);
EXPECT_EQ(cprop3[10][1], 3);
EXPECT_EQ(cprop3[11][1], 3);
}
TEST_F(ComputeChunkTest, ChunkComputes)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("compute ang all angmom/chunk mols");
command("compute com all com/chunk mols");
command("compute dip all dipole/chunk mols geometry");
command("fix hist1 all ave/time 1 1 1 c_ang[*] c_com[*] c_dip[*] mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cang = get_array("ang");
auto ccom = get_array("com");
auto cdip = get_array("dip");
EXPECT_NEAR(cang[0][0], -0.0190698, EPSILON);
EXPECT_NEAR(cang[0][1], -0.0281453, EPSILON);
EXPECT_NEAR(cang[0][2], -0.0335739, EPSILON);
EXPECT_NEAR(cang[5][0], 0.00767837, EPSILON);
EXPECT_NEAR(cang[5][1], -0.00303138, EPSILON);
EXPECT_NEAR(cang[5][2], 0.00740977, EPSILON);
EXPECT_NEAR(ccom[1][0], 2.2705137, EPSILON);
EXPECT_NEAR(ccom[1][1], -1.2103888, EPSILON);
EXPECT_NEAR(ccom[1][2], -0.585817, EPSILON);
EXPECT_NEAR(ccom[5][0], -1.9828469, EPSILON);
EXPECT_NEAR(ccom[5][1], -4.1735122, EPSILON);
EXPECT_NEAR(ccom[5][2], 2.0485, EPSILON);
EXPECT_NEAR(cdip[0][3], 0.359122, EPSILON);
EXPECT_NEAR(cdip[1][3], 0.684537, EPSILON);
EXPECT_NEAR(cdip[2][3], 0.502726, EPSILON);
EXPECT_NEAR(cdip[3][3], 0.508459, EPSILON);
EXPECT_NEAR(cdip[4][3], 0.497574, EPSILON);
EXPECT_NEAR(cdip[5][3], 0.49105, EPSILON);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)