/* This test ensures that the compel protocol can be run, that all of
* the swapcoords parameters from the .mdp file are understood, and that
* the swap state variables can be written to and read from checkpoint. */
TEST_F(CompelTest, SwapCanRun)
{
std::string name = "OctaneSandwich";
useTopGroAndNdxFromDatabase(name.c_str());
mdpInputFileName = fileManager_.getInputFilePath((name + ".mdp").c_str());
EXPECT_EQ(0, callGrompp());
cptFileName = fileManager_.getTemporaryFilePath(".cpt");
groOutputFileName = fileManager_.getTemporaryFilePath(".gro");
swapFileName = fileManager_.getTemporaryFilePath("swap.xvg");
::gmx::test::CommandLine swapCaller;
swapCaller.append("mdrun");
swapCaller.addOption("-c", groOutputFileName);
swapCaller.addOption("-swap", swapFileName);
// Do an initial mdrun that writes a checkpoint file
::gmx::test::CommandLine firstCaller(swapCaller);
firstCaller.addOption("-cpo", cptFileName);
ASSERT_EQ(0, callMdrun(firstCaller));
// Continue mdrun from that checkpoint file
::gmx::test::CommandLine secondCaller(swapCaller);
secondCaller.addOption("-cpi", cptFileName);
nsteps = 2;
ASSERT_EQ(0, callMdrun(secondCaller));
}
int
SimulationRunner::callMdrun()
{
CommandLine caller;
caller.append("mdrun");
return callMdrun(caller);
}
int
MdrunTestFixture::callMdrun()
{
CommandLine caller;
caller.append("mdrun");
return callMdrun(caller);
}
