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

make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-05-05 05:21:18 -04:00
parent 8d38ec4f18
commit 7ec7745640
3 changed files with 116 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

39
unittest/c-library/test_library_properties.cpp
View File

@ -303,6 +303,15 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_every"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_delay"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_dist_check"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_ago"), -1);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondlist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nanglelist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedrallist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimproperlist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
@ -313,7 +322,7 @@ TEST_F(LibraryProperties, setting)
std::string input = path_join(INPUT_DIR, "in.fourmol");
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
lammps_command(lmp, "run 3 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
@ -328,6 +337,15 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_every"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_delay"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_dist_check"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_ago"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondlist"), 24);
EXPECT_EQ(lammps_extract_setting(lmp, "nanglelist"), 30);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedrallist"), 31);
EXPECT_EQ(lammps_extract_setting(lmp, "nimproperlist"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
@ -584,17 +602,36 @@ TEST_F(LibraryProperties, neighlist)
EXPECT_DOUBLE_EQ(minval, 1.0);
EXPECT_DOUBLE_EQ(maxval, 2.1);
char errbuf[128];
lammps_set_show_error(lmp, 0);
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_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 1);
EXPECT_EQ(lammps_get_last_error_message(lmp, errbuf, 128), 1);
errbuf[69] = '\0';
EXPECT_THAT(std::string(errbuf),
StrEq("ERROR: lammps_find_pair_neighlist(): Pair style lj/cut does not exist"));
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 1);
EXPECT_EQ(lammps_get_last_error_message(lmp, errbuf, 128), 1);
errbuf[66] = '\0';
EXPECT_THAT(std::string(errbuf),
StrEq("ERROR: lammps_find_compute_neighlist(): Compute xxx does not exist"));
// full neighbor list for 4 type 1 atoms
// all have 3 type 1 atom neighbors