Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix

2022-09-28 22:09:26 -05:00
parent e22699197d
commit 1d4297e2dd
7 changed files with 597 additions and 50 deletions
--- a/unittest/fortran/wrap_extract_fix.cpp
+++ b/unittest/fortran/wrap_extract_fix.cpp
@ -0,0 +1,107 @@
+// unit tests for extracting compute data from a LAMMPS instance through the
+// Fortran wrapper
+#include <cstdio>
+
+#include "lammps.h"
+#include "library.h"
+#include <mpi.h>
+#include <string>
+#include <cstdlib>
+#include <cstdint>
+
+#include "gtest/gtest.h"
+
+// prototypes for Fortran reverse wrapper functions
+extern "C" {
+void *f_lammps_with_args();
+void f_lammps_close();
+void f_lammps_setup_extract_fix();
+double f_lammps_extract_fix_global_scalar();
+double f_lammps_extract_fix_global_vector(int);
+double f_lammps_extract_fix_global_array(int,int);
+double f_lammps_extract_fix_peratom_vector(int);
+double f_lammps_extract_fix_peratom_array(int,int);
+double f_lammps_extract_fix_local_vector(int);
+double f_lammps_extract_fix_local_array(int,int);
+}
+
+class LAMMPS_extract_fix : public ::testing::Test {
+protected:
+    LAMMPS_NS::LAMMPS *lmp;
+    LAMMPS_extract_fix()           = default;
+    ~LAMMPS_extract_fix() override = default;
+
+    void SetUp() override
+    {
+        ::testing::internal::CaptureStdout();
+        lmp                = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
+        std::string output = ::testing::internal::GetCapturedStdout();
+        EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
+    }
+    void TearDown() override
+    {
+        ::testing::internal::CaptureStdout();
+        f_lammps_close();
+        std::string output = ::testing::internal::GetCapturedStdout();
+        EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
+        lmp = nullptr;
+    }
+};
+
+TEST_F(LAMMPS_extract_fix, global_scalar)
+{
+   f_lammps_setup_extract_fix();
+   double *scalar = (double*) lammps_extract_fix(lmp, "recenter",
+      LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR, -1, -1);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_scalar(), *scalar);
+   lammps_free(scalar);
+};
+
+TEST_F(LAMMPS_extract_fix, global_vector)
+{
+   f_lammps_setup_extract_fix();
+   double *x = (double*) lammps_extract_fix(lmp, "recenter",
+      LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1);
+   double *y = (double*) lammps_extract_fix(lmp, "recenter",
+      LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1);
+   double *z = (double*) lammps_extract_fix(lmp, "recenter",
+      LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, -1);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(1), *x);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(2), *y);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(3), *z);
+   lammps_free(x);
+   lammps_free(y);
+   lammps_free(z);
+};
+
+TEST_F(LAMMPS_extract_fix, global_array)
+{
+   f_lammps_setup_extract_fix();
+   double natoms = lammps_get_natoms(lmp);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1,1), natoms);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1,2), natoms);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2,1), 0.0);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2,2), 1.0);
+};
+
+TEST_F(LAMMPS_extract_fix, peratom_vector)
+{
+   f_lammps_setup_extract_fix();
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(1), 1.5);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(2), 0.1);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(3), 0.5);
+};
+
+TEST_F(LAMMPS_extract_fix, peratom_array)
+{
+   f_lammps_setup_extract_fix();
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,1), 1.0);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,1), 1.0);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,1), 1.5);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,2), 0.2);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,2), 0.1);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,2), 0.1);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,3), 0.5);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,3), 0.5);
+   EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,3), 0.5);
+};