add support for storing a global scalar and global vector

unittest/force-styles/test_config.h

@@ -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(){};
 

unittest/force-styles/test_config_reader.cpp

@@ -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);
+    }
+}
+

unittest/force-styles/test_config_reader.h

@@ -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

unittest/force-styles/test_fix_timestep.cpp

@@ -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;
@@ -377,7 +399,7 @@ TEST(FixTimestep, plain)
     }
     if (print_stats) std::cerr << "run_pos, normal_run, respa: " << stats << std::endl;
 
-    v                            = lmp->atom->v;
+    v = lmp->atom->v;
     ASSERT_EQ(nlocal + 1, v_ref.size());
     for (int i = 0; i < nlocal; ++i) {
         EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
@@ -565,7 +587,7 @@ TEST(FixTimestep, omp)
     }
     if (print_stats) std::cerr << "run_pos, normal_run, respa: " << stats << std::endl;
 
-    v                            = lmp->atom->v;
+    v = lmp->atom->v;
     ASSERT_EQ(nlocal + 1, v_ref.size());
     for (int i = 0; i < nlocal; ++i) {
         EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);