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#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( );
}