add support for storing a global scalar and global vector (2edad432) · Commits · 郑智淋 / lammps

unittest/force-styles/test_config.h

+4 −1

Original line number	Diff line number	Diff line
		@@ -58,6 +58,8 @@ public:
		double run_coul;
		stress_t init_stress;
		stress_t run_stress;
		double global_scalar;
		std::vector<double> global_vector;
		std::vector<coord_t> init_forces;
		std::vector<coord_t> run_forces;
		std::vector<coord_t> run_pos;
		@@ -70,7 +72,7 @@ public:
		pair_style("zero"), bond_style("zero"), angle_style("zero"), dihedral_style("zero"),
		improper_style("zero"), kspace_style("none"), natoms(0), init_energy(0), run_energy(0),
		init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}),
		run_stress({0, 0, 0, 0, 0, 0})
		run_stress({0, 0, 0, 0, 0, 0}), global_scalar(0)
		{
		prerequisites.clear();
		pre_commands.clear();
		@@ -87,6 +89,7 @@ public:
		restart_pos.clear();
		run_vel.clear();
		restart_vel.clear();
		global_vector.clear();
		}
		virtual ~TestConfig(){};

+23 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,9 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
		consumers["run_vdwl"] = &TestConfigReader::run_vdwl;
		consumers["run_coul"] = &TestConfigReader::run_coul;

		consumers["global_scalar"] = &TestConfigReader::global_scalar;
		consumers["global_vector"] = &TestConfigReader::global_vector;

		consumers["bond_style"] = &TestConfigReader::bond_style;
		consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
		consumers["angle_style"] = &TestConfigReader::angle_style;
		@@ -299,3 +302,23 @@ void TestConfigReader::run_energy(const yaml_event_t &event)
		{
		config.run_energy = atof((char *)event.data.scalar.value);
		}

		void TestConfigReader::global_scalar(const yaml_event_t &event)
		{
		config.global_scalar = atof((char *)event.data.scalar.value);
		}

		void TestConfigReader::global_vector(const yaml_event_t &event)
		{
		std::stringstream data((char *)event.data.scalar.value);
		config.global_vector.clear();
		double value;
		std::size_t num;
		data >> num;
		for (std::size_t i = 0; i < num; ++i) {
		data >> value;
		if (data.eof()) break;
		config.global_vector.push_back(value);
		}
		}

+2 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,6 @@ public:
		void run_forces(const yaml_event_t &event);
		void run_pos(const yaml_event_t &event);
		void run_vel(const yaml_event_t &event);
		void fix_style(const yaml_event_t &event);
		void pair_style(const yaml_event_t &event);
		void pair_coeff(const yaml_event_t &event);
		void bond_style(const yaml_event_t &event);
		@@ -52,6 +51,8 @@ public:
		void run_coul(const yaml_event_t &event);
		void init_energy(const yaml_event_t &event);
		void run_energy(const yaml_event_t &event);
		void global_scalar(const yaml_event_t &event);
		void global_vector(const yaml_event_t &event);
		};

		#endif

+24 −2

Original line number	Diff line number	Diff line
		@@ -231,6 +231,28 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		// natoms
		writer.emit("natoms", natoms);

		int ifix = lmp->modify->find_fix("test");
		if (ifix < 0) {
		std::cerr << "WARNING: no fix defined with fix ID 'test'\n";
		} else {
		Fix *fix = lmp->modify->fix[ifix];

		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		writer.emit("global_scalar", value);
		}

		// global vector
		if (fix->vector_flag) {
		int num = fix->size_vector;
		block = std::to_string(num);
		for (int i = 0; i < num; ++i)
		block += fmt::format(" {}", fix->compute_vector(i));
		writer.emit_block("global_vector", block);
		}
		}

		// run_pos
		block.clear();
		auto x = lmp->atom->x;