Merge pull request #4467 from evoyiatzis/patch-2

extend fix adapt to treat improper angles

unittest/force-styles/test_improper_style.cpp

@@ -720,3 +720,44 @@ TEST(ImproperStyle, numdiff)
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 }
+
+TEST(ImproperStyle, extract)
+{
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = nullptr;
+    try {
+        lmp = init_lammps(args, test_config, true);
+    } catch (std::exception &e) {
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+        FAIL() << e.what();
+    }
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    auto *improper = lmp->force->improper;
+    void *ptr   = nullptr;
+    int dim     = 0;
+    for (auto extract : test_config.extract) {
+        ptr = improper->extract(extract.first.c_str(), dim);
+        EXPECT_NE(ptr, nullptr);
+        EXPECT_EQ(dim, extract.second);
+    }
+    ptr = improper->extract("does_not_exist", dim);
+    EXPECT_EQ(ptr, nullptr);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+}

unittest/force-styles/tests/improper-class2.yaml

@@ -14,7 +14,9 @@ improper_coeff: ! |
   1  75.0 169
   2  45.0  10
   *  aa 75 42 31 125.4 130.01 115.06
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 1375.7372366975192
 init_stress: ! |-

unittest/force-styles/tests/improper-cossq.yaml

@@ -13,7 +13,9 @@ improper_style: cossq
 improper_coeff: ! |
   1  75.0 120.2
   2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 47.901206451962224
 init_stress: ! |-

unittest/force-styles/tests/improper-cvff.yaml

@@ -13,7 +13,10 @@ improper_style: cvff
 improper_coeff: ! |
   1  75.0 -1 5
   2  45.0 +1 2
-extract: ! ""
+extract: ! |
+  k 1
+  d 1
+  n 1
 natoms: 29
 init_energy: 89.33266688553577
 init_stress: ! |2-

unittest/force-styles/tests/improper-distance.yaml

@@ -13,7 +13,9 @@ improper_style: distance
 improper_coeff: ! |
   1  75.0 120.2
   2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k2 1
+  k4 1
 natoms: 29
 init_energy: 0.0747454910197192
 init_stress: ! |-

unittest/force-styles/tests/improper-distharm.yaml

@@ -13,7 +13,9 @@ improper_style: distharm
 improper_coeff: ! |
   1  75.0 5.5
   2  45.0 6.2
-extract: ! ""
+extract: ! |
+  k 1
+  d0 1
 natoms: 29
 init_energy: 3973.601605432119
 init_stress: ! |2-

unittest/force-styles/tests/improper-fourier.yaml

@@ -13,7 +13,11 @@ improper_style: fourier
 improper_coeff: ! |
   1  75.0 0.9 0.2 0.3 1
   2  45.0 0.5 0.1 0.8 0
-extract: ! ""
+extract: ! |
+  k 1
+  C0 1
+  C1 1
+  C2 1
 natoms: 29
 init_energy: 376.7915390602297
 init_stress: ! |2-

unittest/force-styles/tests/improper-harmonic.yaml

@@ -13,7 +13,9 @@ improper_style: harmonic
 improper_coeff: ! |
   1  75.0 120.2
   2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  chi0 1
 natoms: 29
 init_energy: 369.34096479618404
 init_stress: ! |2-

unittest/force-styles/tests/improper-inversion_harmonic.yaml

@@ -13,7 +13,9 @@ improper_style: inversion/harmonic
 improper_coeff: ! |
   1  75.0 0.1
   2  45.0 1.0
-extract: ! ""
+extract: ! |
+  k 1
+  w0 1
 natoms: 29
 init_energy: 0.35230115027159387
 init_stress: ! |-

unittest/force-styles/tests/improper-ring.yaml

@@ -13,7 +13,9 @@ improper_style: ring
 improper_coeff: ! |
   1  75.0 120.2
   2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 31535.23771704055
 init_stress: ! |-

unittest/force-styles/tests/improper-sqdistharm.yaml

@@ -13,7 +13,8 @@ improper_style: sqdistharm
 improper_coeff: ! |
   1  75.0 5.5
   2  45.0 6.2
-extract: ! ""
+extract: ! |
+  k 1
 natoms: 29
 init_energy: 3997.62616072489
 init_stress: ! |2-

unittest/force-styles/tests/improper-umbrella.yaml

@@ -13,7 +13,9 @@ improper_style: umbrella
 improper_coeff: ! |
   1  75.0 120.2
   2  45.0  59.5
-extract: ! ""
+extract: ! |
+  k 1
+  w0 1
 natoms: 29
 init_energy: 120.51735030260785
 init_stress: ! |2-