add support for writing/reading equilibrium bond/angle data

unittest/force-styles/angle_style.cpp

@@ -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;

unittest/force-styles/bond_style.cpp

@@ -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;

unittest/force-styles/test_config.h

@@ -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;

unittest/force-styles/test_config_reader.cpp

@@ -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);
 }

unittest/force-styles/test_config_reader.h

@@ -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);