add support for writing/reading equilibrium bond/angle data

2020-05-28 22:20:43 -04:00
parent 6ed4103365
commit 47e4da4903
5 changed files with 33 additions and 3 deletions
--- a/unittest/force-styles/angle_style.cpp
+++ b/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;