*/
TEST_F(ImdTest, ImdCanRun)
{
- std::string name = "spc2";
- runner_.useTopGroAndNdxFromDatabase(name.c_str());
- std::string mdpContents = "\
- -dt = 0.004\
- -nsteps = 2\
- -tcoupl = Berendsen\
- -tc-grps = System\
- -tau-t = 0.5\
- -ref-t = 300\
- -constraints = all-bonds\
- -cutoff-scheme = Verlet\
- -IMD-group = SecondWaterMolecule\
- ";
+ runner_.useTopGroAndNdxFromDatabase("spc2");
+ const std::string mdpContents = R"(
+ dt = 0.004
+ nsteps = 2
+ tcoupl = Berendsen
+ tc-grps = System
+ tau-t = 0.5
+ ref-t = 300
+ constraints = all-bonds
+ cutoff-scheme = Verlet
+ IMD-group = SecondWaterMolecule
+ )";
runner_.useStringAsMdpFile(mdpContents);
EXPECT_EQ(0, runner_.callGrompp());
* the swap state variables can be written to and read from checkpoint. */
TEST_F(CompelTest, SwapCanRun)
{
- std::string name = "OctaneSandwich";
- runner_.useTopGroAndNdxFromDatabase(name.c_str());
- std::string mdpContents = "\
- dt = 0.005\
- nsteps = 2\
- define = -DPOSRES\
- tcoupl = Berendsen\
- tc-grps = System\
- tau-t = 0.5\
- ref-t = 300\
- constraints = all-bonds\
- cutoff-scheme = Verlet\
- swapcoords = Z\
- swap_frequency = 1\
- split_group0 = Ch0\
- split_group1 = Ch1\
- massw_split0 = yes\
- massw_split1 = no\
- solvent_group = SOL\
- cyl0_r = 1\
- cyl0_up = 0.5\
- cyl0_down = 0.5\
- cyl1_r = 1\
- cyl1_up = 0.5\
- cyl1_down = 0.5\
- coupl_steps = 5\
- iontypes = 2\
- iontype0-name = NA+\
- iontype0-in-A = 8\
- iontype0-in-B = 11\
- iontype1-name = CL-\
- iontype1-in-A = -1\
- iontype1-in-B = -1\
- threshold = 1\
- ";
+ runner_.useTopGroAndNdxFromDatabase("OctaneSandwich");
+ const std::string mdpContents = R"(
+ dt = 0.005
+ nsteps = 2
+ define = -DPOSRES
+ tcoupl = Berendsen
+ tc-grps = System
+ tau-t = 0.5
+ ref-t = 300
+ constraints = all-bonds
+ cutoff-scheme = Verlet
+ swapcoords = Z
+ swap_frequency = 1
+ split_group0 = Ch0
+ split_group1 = Ch1
+ massw_split0 = yes
+ massw_split1 = no
+ solvent_group = SOL
+ cyl0_r = 1
+ cyl0_up = 0.5
+ cyl0_down = 0.5
+ cyl1_r = 1
+ cyl1_up = 0.5
+ cyl1_down = 0.5
+ coupl_steps = 5
+ iontypes = 2
+ iontype0-name = NA+
+ iontype0-in-A = 8
+ iontype0-in-B = 11
+ iontype1-name = CL-
+ iontype1-in-A = -1
+ iontype1-in-B = -1
+ threshold = 1
+ )";
+
runner_.useStringAsMdpFile(mdpContents);
EXPECT_EQ(0, runner_.callGrompp());