sPuReMD: update tests.

sPuReMD/Makefile.am

@@ -20,9 +20,23 @@ check_PROGRAMS =
 TESTS =
 
 if BUILD_TEST
+check_PROGRAMS += tests/test_spuremd
+check_PROGRAMS += tests/test_lin_alg
 check_PROGRAMS += tests/test_vector
 TESTS += $(check_PROGRAMS)
 
+tests_test_spuremd_SOURCES = tests/test_spuremd.cpp
+tests_test_spuremd_CPPFLAGS = -Isrc $(GTEST_CPPFLAGS)
+tests_test_spuremd_CXXFLAGS = $(GTEST_CXXFLAGS)
+tests_test_spuremd_LDFLAGS = $(GTEST_LDFLAGS) $(GTEST_LIBS)
+tests_test_spuremd_LDADD = lib/libspuremd.la -lgtest
+
+tests_test_lin_alg_SOURCES = tests/test_lin_alg.cpp
+tests_test_lin_alg_CPPFLAGS = -Isrc $(GTEST_CPPFLAGS)
+tests_test_lin_alg_CXXFLAGS = $(GTEST_CXXFLAGS)
+tests_test_lin_alg_LDFLAGS = $(GTEST_LDFLAGS) $(GTEST_LIBS)
+tests_test_lin_alg_LDADD = -lgtest
+
 tests_test_vector_SOURCES = tests/test_vector.cpp
 tests_test_vector_CPPFLAGS = -Isrc $(GTEST_CPPFLAGS)
 tests_test_vector_CXXFLAGS = $(GTEST_CXXFLAGS)

sPuReMD/src/spuremd.h

@@ -29,6 +29,10 @@
 #include "mytypes.h"
 
 
+#ifdef __cplusplus
+extern "C"  {
+#endif
+
 void* setup( const char * const, const char * const,
         const char * const );
 
@@ -40,5 +44,9 @@ int cleanup( const void * const );
 
 reax_atom* get_atoms( const void * const );
 
+#ifdef __cplusplus
+}
+#endif
+
 
 #endif

sPuReMD/tests/test_lin_alg.cpp

+#include <gtest/gtest.h>
+
+#include "mytypes.h"
+#include "allocate.c"
+#include "lin_alg.c"
+#include "list.c"
+#include "tool_box.c"
+#include "vector.c"
+
+#define VEC_SIZE (100)
+
+
+namespace
+{
+    class LinAlgTest : public ::testing::Test
+    {
+        protected:
+            real *a, *res;
+            sparse_matrix *sm;
+
+            LinAlgTest( )
+            {
+                if ( !Allocate_Matrix( &sm, VEC_SIZE, VEC_SIZE ) ||
+                        (a = (real *) malloc( VEC_SIZE * sizeof(real))) == NULL ||
+                        (res = (real *) malloc( VEC_SIZE * sizeof(real))) == NULL )
+                {
+                    throw new std::bad_alloc( );
+                }
+            }
+
+            virtual ~LinAlgTest( )
+            {
+                if ( a != NULL )
+                {
+                    free( a );
+                }
+                if ( res != NULL )
+                {
+                    free( res );
+                }
+                if ( sm != NULL )
+                {
+                    Deallocate_Matrix( sm );
+                }
+
+            }
+
+            virtual void SetUp( )
+            {
+                for ( int i = 0; i < VEC_SIZE; ++i )
+                {
+                    a[i] = 1.0;
+                }
+
+                // set up sparse matrix which is an identity matrix in our case
+                for ( int i = 0; i < sm->n + 1; i++ )
+                {
+                    sm->start[i] = i;
+                }
+
+                for ( int i = 0; i < sm->start[sm->n]; i++ )
+                {
+                    sm->j[i] = i;
+                    sm->val[i] = 1.0;
+                }
+            }
+
+
+            virtual void TearDown( )
+            {
+
+            }
+    };
+
+
+    TEST_F(LinAlgTest, Sparse_MatVec)
+    {
+        Sparse_MatVec( sm, a, res );
+
+        for ( int i = 0; i < VEC_SIZE; ++i )
+        {
+            ASSERT_EQ( res[i], a[i] );
+        }
+    }
+}
+
+
+int main( int argc, char **argv )
+{
+    ::testing::InitGoogleTest( &argc, argv );
+    return RUN_ALL_TESTS( );
+}

sPuReMD/tests/test_spuremd.cpp

+#include <gtest/gtest.h>
+
+#include "spuremd.h"
+
+
+namespace
+{
+    class SPuReMDTest : public ::testing::Test
+    {
+        protected:
+            void *handle;
+
+            SPuReMDTest ( )
+            {
+            }
+
+            virtual ~SPuReMDTest ( )
+            {
+            }
+
+            virtual void SetUp( )
+            {
+            }
+
+            virtual void TearDown( )
+            {
+                if ( handle != NULL )
+                {
+                    cleanup( handle );
+                }
+            }
+    };
+
+
+    TEST_F(SPuReMDTest, water_6540)
+    {
+        handle = setup( "../data/benchmarks/water/water_6540.pdb", 
+                "../data/benchmarks/water/ffield.water",
+                "../environ/param.gpu.water" );
+
+        ASSERT_EQ( simulate( handle ), SPUREMD_SUCCESS );
+
+        //TODO: check energy after evolving system, e.g., 100 steps
+    }
+
+
+    TEST_F(SPuReMDTest, silica_6000)
+    {
+        handle = setup( "../data/benchmarks/silica/silica_6000.pdb", 
+                "../data/benchmarks/silica/ffield-bio",
+                "../environ/param.gpu.water" );
+
+        ASSERT_EQ( simulate( handle ), SPUREMD_SUCCESS );
+
+        //TODO: check energy after evolving system, e.g., 100 steps
+    }
+}
+
+
+int main( int argc, char **argv )
+{
+    ::testing::InitGoogleTest( &argc, argv );
+    return RUN_ALL_TESTS( );
+}