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expose document and test more atom style property flags

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This commit is contained in:
Axel Kohlmeyer
2020-10-12 20:24:21 -04:00
parent a684f896de
commit ed885847a3
2 changed files with 38 additions and 0 deletions
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19
src/library.cpp
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@ -961,6 +961,18 @@ not recognized, the function returns -1.
- 1 if the atom style includes point dipoles. See :doc:`atom_style`.
* - rmass_flag
- 1 if the atom style includes per-atom masses, 0 if there are per-type masses. See :doc:`atom_style`.
* - radius_flag
- 1 if the atom style includes a per-atom radius. See :doc:`atom_style`.
* - sphere_flag
- 1 if the atom style describes extended particles that can rotate. See :doc:`atom_style`.
* - ellipsoid_flag
- 1 if the atom style describes extended particles that may be ellipsoidal. See :doc:`atom_style`.
* - omega_flag
- 1 if the atom style can store per-atom rotational velocities. See :doc:`atom_style`.
* - torque_flag
- 1 if the atom style can store per-atom torques. See :doc:`atom_style`.
* - angmom_flag
- 1 if the atom style can store per-atom angular momentum. See :doc:`atom_style`.
*See also*
:cpp:func:`lammps_extract_global`
@ -998,6 +1010,13 @@ int lammps_extract_setting(void *handle, const char *keyword)
if (strcmp(keyword,"q_flag") == 0) return lmp->atom->q_flag;
if (strcmp(keyword,"mu_flag") == 0) return lmp->atom->mu_flag;
if (strcmp(keyword,"rmass_flag") == 0) return lmp->atom->rmass_flag;
if (strcmp(keyword,"radius_flag") == 0) return lmp->atom->radius_flag;
if (strcmp(keyword,"sphere_flag") == 0) return lmp->atom->sphere_flag;
if (strcmp(keyword,"ellipsoid_flag") == 0) return lmp->atom->ellipsoid_flag;
if (strcmp(keyword,"omega_flag") == 0) return lmp->atom->omega_flag;
if (strcmp(keyword,"torque_flag") == 0) return lmp->atom->torque_flag;
if (strcmp(keyword,"angmom_flag") == 0) return lmp->atom->angmom_flag;
if (strcmp(keyword,"peri_flag") == 0) return lmp->atom->peri_flag;
return -1;
}

19
unittest/c-library/test_library_properties.cpp
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@ -198,6 +198,13 @@ TEST_F(LibraryProperties, setting)
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 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);
@ -217,10 +224,22 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 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);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "radius_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "sphere_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ellipsoid_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "omega_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "torque_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "angmom_flag"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");