Add triclinic tests for dump atom (b08751d6) · Commits · 郑智淋 / lammps

src/dump_atom.cpp

+10 −0

Original line number	Diff line number	Diff line
		@@ -197,6 +197,11 @@ void DumpAtom::header_binary(bigint ndump)

		void DumpAtom::header_binary_triclinic(bigint ndump)
		{
		// use negative ntimestep as marker for new format
		bigint fmtlen = strlen("DUMPATOM");
		bigint marker = -fmtlen;
		fwrite(&marker,sizeof(bigint),1,fp);
		fwrite("DUMPATOM",sizeof(char),fmtlen,fp);
		fwrite(&update->ntimestep,sizeof(bigint),1,fp);
		fwrite(&ndump,sizeof(bigint),1,fp);
		fwrite(&domain->triclinic,sizeof(int),1,fp);
		@@ -211,6 +216,11 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
		fwrite(&boxxz,sizeof(double),1,fp);
		fwrite(&boxyz,sizeof(double),1,fp);
		fwrite(&size_one,sizeof(int),1,fp);

		int len = strlen(columns);
		fwrite(&len, sizeof(int), 1, fp);
		fwrite(columns, sizeof(char), len, fp);

		if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
		else fwrite(&nprocs,sizeof(int),1,fp);
		}

unittest/formats/test_dump.cpp

+36 −0

Original line number	Diff line number	Diff line
		@@ -141,6 +141,20 @@ TEST_F(DumpAtomTest, run0)
		delete_file("dump_run0.melt");
		}

		TEST_F(DumpAtomTest, tricilinic_run0)
		{
		if (!verbose) ::testing::internal::CaptureStdout();

		command("change_box all triclinic");
		command("dump id all atom 1 dump_triclinic_run0.melt");
		command("run 0");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		ASSERT_FILE_EXISTS("dump_triclinic_run0.melt");
		ASSERT_EQ(count_lines("dump_triclinic_run0.melt"), 41);
		delete_file("dump_triclinic_run0.melt");
		}

		TEST_F(DumpAtomTest, binary_run0)
		{
		if(!BINARY2TXT_BINARY) GTEST_SKIP();
		@@ -162,6 +176,28 @@ TEST_F(DumpAtomTest, binary_run0)
		delete_file("dump_binary_run0.melt.bin.txt");
		}

		TEST_F(DumpAtomTest, binary_triclinic_run0)
		{
		if(!BINARY2TXT_BINARY) GTEST_SKIP();

		if (!verbose) ::testing::internal::CaptureStdout();
		command("change_box all triclinic");
		command("dump id0 all atom 1 dump_text_tri_run0.melt");
		command("dump id1 all atom 1 dump_binary_tri_run0.melt.bin");
		command("run 0");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		ASSERT_FILE_EXISTS("dump_text_tri_run0.melt");
		ASSERT_FILE_EXISTS("dump_binary_tri_run0.melt.bin");
		std::string cmdline = fmt::format("{} dump_binary_tri_run0.melt.bin", BINARY2TXT_BINARY);
		system(cmdline.c_str());
		ASSERT_FILE_EXISTS("dump_binary_tri_run0.melt.bin.txt");
		ASSERT_FILE_EQUAL("dump_text_tri_run0.melt", "dump_binary_tri_run0.melt.bin.txt");
		delete_file("dump_text_tri_run0.melt");
		delete_file("dump_binary_tri_run0.melt.bin");
		delete_file("dump_binary_tri_run0.melt.bin.txt");
		}

		TEST_F(DumpAtomTest, run1)
		{
		if (!verbose) ::testing::internal::CaptureStdout();

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