mirror of https://github.com/lammps/lammps.git
add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too)
This commit is contained in:
Axel Kohlmeyer
parent
89f0116eab
commit
2351f99bef
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@ -2,3 +2,8 @@
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add_executable(test_simple_commands test_simple_commands.cpp)
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target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
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add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
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add_executable(test_reset_mol_ids test_reset_mol_ids.cpp)
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target_compile_definitions(test_reset_mol_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
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target_link_libraries(test_reset_mol_ids PRIVATE lammps GTest::GMock GTest::GTest)
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add_test(NAME ResetMolIDs COMMAND test_reset_mol_ids WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
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@ -0,0 +1 @@
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../force-styles/tests/data.fourmol
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@ -0,0 +1 @@
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../force-styles/tests/in.fourmol
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@ -0,0 +1,250 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "atom.h"
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#include "fmt/format.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "output.h"
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#include "update.h"
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#include "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdio>
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#include <mpi.h>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::MatchesRegex;
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#define GETIDX(i) lmp->atom->map(i)
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#define TEST_FAILURE(...) \
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if (Info::has_exceptions()) { \
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ASSERT_ANY_THROW({__VA_ARGS__}); \
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} else { \
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ASSERT_DEATH({__VA_ARGS__}, ""); \
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}
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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class ResetMolIDsTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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void SetUp() override
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{
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const char *args[] = {"ResetMolIDsTest", "-log", "none", "-nocite", "-echo", "screen"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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Info *info = new Info(lmp);
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if (info->has_style("atom","full")) {
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lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
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lmp->input->one("include ${input_dir}/in.fourmol");
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}
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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};
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TEST_F(ResetMolIDsTest, Plain)
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{
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if (lmp->atom->natoms == 0) GTEST_SKIP();
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auto molid = lmp->atom->molecule;
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ASSERT_EQ(molid[GETIDX(1)], 1);
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ASSERT_EQ(molid[GETIDX(2)], 1);
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ASSERT_EQ(molid[GETIDX(3)], 1);
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ASSERT_EQ(molid[GETIDX(4)], 1);
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ASSERT_EQ(molid[GETIDX(5)], 1);
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ASSERT_EQ(molid[GETIDX(6)], 1);
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ASSERT_EQ(molid[GETIDX(7)], 1);
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ASSERT_EQ(molid[GETIDX(8)], 2);
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ASSERT_EQ(molid[GETIDX(9)], 2);
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ASSERT_EQ(molid[GETIDX(10)], 2);
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ASSERT_EQ(molid[GETIDX(11)], 2);
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ASSERT_EQ(molid[GETIDX(12)], 2);
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ASSERT_EQ(molid[GETIDX(13)], 2);
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ASSERT_EQ(molid[GETIDX(14)], 2);
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ASSERT_EQ(molid[GETIDX(15)], 2);
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ASSERT_EQ(molid[GETIDX(16)], 2);
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ASSERT_EQ(molid[GETIDX(17)], 2);
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ASSERT_EQ(molid[GETIDX(18)], 3);
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ASSERT_EQ(molid[GETIDX(19)], 3);
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ASSERT_EQ(molid[GETIDX(20)], 3);
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ASSERT_EQ(molid[GETIDX(21)], 4);
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ASSERT_EQ(molid[GETIDX(22)], 4);
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ASSERT_EQ(molid[GETIDX(23)], 4);
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ASSERT_EQ(molid[GETIDX(24)], 5);
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ASSERT_EQ(molid[GETIDX(25)], 5);
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ASSERT_EQ(molid[GETIDX(26)], 5);
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ASSERT_EQ(molid[GETIDX(27)], 6);
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ASSERT_EQ(molid[GETIDX(28)], 6);
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ASSERT_EQ(molid[GETIDX(29)], 6);
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// the original data file has two different molecule IDs
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// for two residues of the same molecule/fragment.
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("reset_mol_ids all");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(molid[GETIDX(1)], 1);
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ASSERT_EQ(molid[GETIDX(2)], 1);
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ASSERT_EQ(molid[GETIDX(3)], 1);
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ASSERT_EQ(molid[GETIDX(4)], 1);
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ASSERT_EQ(molid[GETIDX(5)], 1);
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ASSERT_EQ(molid[GETIDX(6)], 1);
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ASSERT_EQ(molid[GETIDX(7)], 1);
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ASSERT_EQ(molid[GETIDX(8)], 1);
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ASSERT_EQ(molid[GETIDX(9)], 1);
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ASSERT_EQ(molid[GETIDX(10)], 1);
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ASSERT_EQ(molid[GETIDX(11)], 1);
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ASSERT_EQ(molid[GETIDX(12)], 1);
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ASSERT_EQ(molid[GETIDX(13)], 1);
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ASSERT_EQ(molid[GETIDX(14)], 1);
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ASSERT_EQ(molid[GETIDX(15)], 1);
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ASSERT_EQ(molid[GETIDX(16)], 1);
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ASSERT_EQ(molid[GETIDX(17)], 1);
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ASSERT_EQ(molid[GETIDX(18)], 2);
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ASSERT_EQ(molid[GETIDX(19)], 2);
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ASSERT_EQ(molid[GETIDX(20)], 2);
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ASSERT_EQ(molid[GETIDX(21)], 3);
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ASSERT_EQ(molid[GETIDX(22)], 3);
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ASSERT_EQ(molid[GETIDX(23)], 3);
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ASSERT_EQ(molid[GETIDX(24)], 4);
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ASSERT_EQ(molid[GETIDX(25)], 4);
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ASSERT_EQ(molid[GETIDX(26)], 4);
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ASSERT_EQ(molid[GETIDX(27)], 5);
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ASSERT_EQ(molid[GETIDX(28)], 5);
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ASSERT_EQ(molid[GETIDX(29)], 5);
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}
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TEST_F(ResetMolIDsTest, DeletePlusAtomID)
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{
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if (lmp->atom->natoms == 0) GTEST_SKIP();
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auto molid = lmp->atom->molecule;
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// delete two water molecules
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("group allwater molecule 3:6");
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lmp->input->one("group twowater molecule 4:6:2");
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lmp->input->one("delete_atoms group twowater compress no bond yes");
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lmp->input->one("reset_mol_ids all");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(lmp->atom->natoms, 23);
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ASSERT_EQ(lmp->atom->map_tag_max, 26);
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EXPECT_EQ(molid[GETIDX(1)], 1);
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EXPECT_EQ(molid[GETIDX(2)], 1);
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EXPECT_EQ(molid[GETIDX(3)], 1);
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EXPECT_EQ(molid[GETIDX(4)], 1);
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EXPECT_EQ(molid[GETIDX(5)], 1);
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EXPECT_EQ(molid[GETIDX(6)], 1);
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EXPECT_EQ(molid[GETIDX(7)], 1);
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EXPECT_EQ(molid[GETIDX(8)], 1);
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EXPECT_EQ(molid[GETIDX(9)], 1);
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EXPECT_EQ(molid[GETIDX(10)], 1);
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EXPECT_EQ(molid[GETIDX(11)], 1);
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EXPECT_EQ(molid[GETIDX(12)], 1);
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EXPECT_EQ(molid[GETIDX(13)], 1);
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EXPECT_EQ(molid[GETIDX(14)], 1);
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EXPECT_EQ(molid[GETIDX(15)], 1);
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EXPECT_EQ(molid[GETIDX(16)], 1);
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EXPECT_EQ(molid[GETIDX(17)], 1);
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EXPECT_EQ(molid[GETIDX(18)], 2);
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EXPECT_EQ(molid[GETIDX(19)], 2);
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EXPECT_EQ(molid[GETIDX(20)], 2);
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EXPECT_EQ(molid[GETIDX(24)], 3);
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EXPECT_EQ(molid[GETIDX(25)], 3);
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EXPECT_EQ(molid[GETIDX(26)], 3);
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// now also check and reset the atom ids
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EXPECT_GE(GETIDX(1), 0);
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EXPECT_GE(GETIDX(2), 0);
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EXPECT_GE(GETIDX(3), 0);
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EXPECT_GE(GETIDX(4), 0);
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EXPECT_GE(GETIDX(5), 0);
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EXPECT_GE(GETIDX(6), 0);
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EXPECT_GE(GETIDX(7), 0);
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EXPECT_GE(GETIDX(8), 0);
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EXPECT_GE(GETIDX(9), 0);
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EXPECT_GE(GETIDX(10), 0);
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EXPECT_GE(GETIDX(11), 0);
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EXPECT_GE(GETIDX(12), 0);
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EXPECT_GE(GETIDX(13), 0);
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EXPECT_GE(GETIDX(14), 0);
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EXPECT_GE(GETIDX(15), 0);
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EXPECT_GE(GETIDX(16), 0);
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EXPECT_GE(GETIDX(17), 0);
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EXPECT_GE(GETIDX(18), 0);
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EXPECT_GE(GETIDX(19), 0);
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EXPECT_GE(GETIDX(20), 0);
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EXPECT_EQ(GETIDX(21), -1);
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EXPECT_EQ(GETIDX(22), -1);
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EXPECT_EQ(GETIDX(23), -1);
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EXPECT_GE(GETIDX(24), 0);
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EXPECT_GE(GETIDX(25), 0);
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EXPECT_GE(GETIDX(26), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("reset_ids");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_EQ(lmp->atom->map_tag_max, 23);
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for (int i = 1; i <= 23; ++i)
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EXPECT_GE(GETIDX(i), 0);
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}
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// TEST_FAILURE(lmp->input->one("reset_mol_ids all"););
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// ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Unknown command.*"));
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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