add support for writing/reading equilibrium bond/angle data (47e4da49) · Commits · 郑智淋 / lammps

unittest/force-styles/angle_style.cpp

+8 −0

Original line number	Diff line number	Diff line
		@@ -285,6 +285,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		}
		writer.emit_block("angle_coeff", block);

		// equilibrium angle
		std::stringstream eqstr;
		eqstr << lmp->force->angle->equilibrium_angle(1);
		for (std::size_t i=1; i < config.angle_coeff.size(); ++i) {
		eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
		}
		writer.emit("equilibrium", eqstr.str());

		// extract
		block.clear();
		std::stringstream outstr;

+8 −0

Original line number	Diff line number	Diff line
		@@ -285,6 +285,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		}
		writer.emit_block("bond_coeff", block);

		// equilibrium distance
		std::stringstream eqstr;
		eqstr << lmp->force->bond->equilibrium_distance(1);
		for (std::size_t i=1; i < config.bond_coeff.size(); ++i) {
		eqstr << " " << lmp->force->bond->equilibrium_distance(i+1);
		}
		writer.emit("equilibrium", eqstr.str());

		// extract
		block.clear();
		std::stringstream outstr;

+1 −0

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@ public:
		std::vector<std::string> angle_coeff;
		std::vector<std::string> dihedral_coeff;
		std::vector<std::string> improper_coeff;
		std::vector<double> equilibrium;
		std::vector<std::pair<std::string,int>> extract;
		int natoms;
		double init_energy;

+15 −3

Original line number	Diff line number	Diff line
		@@ -50,13 +50,11 @@ TestConfigReader::TestConfigReader(TestConfig & config)

		consumers["bond_style"] = &TestConfigReader::bond_style;
		consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
		consumers["init_energy"] = &TestConfigReader::init_energy;
		consumers["run_energy"] = &TestConfigReader::run_energy;

		consumers["angle_style"] = &TestConfigReader::angle_style;
		consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
		consumers["init_energy"] = &TestConfigReader::init_energy;
		consumers["run_energy"] = &TestConfigReader::run_energy;
		consumers["equilibrium"] = &TestConfigReader::equilibrium;
		}

		void TestConfigReader::prerequisites(const yaml_event_t & event) {
		@@ -220,6 +218,20 @@ void TestConfigReader::angle_coeff(const yaml_event_t & event) {
		}
		}

		void TestConfigReader::equilibrium(const yaml_event_t & event) {
		std::string vals = (char *)event.data.scalar.value;
		config.equilibrium.clear();
		std::size_t found = vals.find_first_of(" \t");
		while (found != std::string::npos) {
		double value = atof(vals.substr(0,found).c_str());
		config.equilibrium.push_back(value);
		printf("vals=%s ->",vals.c_str());
		vals = vals.substr(found+1);
		printf("%s\n",vals.c_str());
		found = vals.find_first_of(" \t");
		}
		}

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

+1 −0

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ public:
		void bond_coeff(const yaml_event_t & event);
		void angle_style(const yaml_event_t & event);
		void angle_coeff(const yaml_event_t & event);
		void equilibrium(const yaml_event_t & event);
		void init_vdwl(const yaml_event_t & event);
		void init_coul(const yaml_event_t & event);
		void run_vdwl(const yaml_event_t & event);