struct EnergyOutputTestParameters
{
//! Thermostat (enum)
- int temperatureCouplingScheme;
+ TemperatureCoupling temperatureCouplingScheme;
//! Barostat (enum)
- int pressureCouplingScheme;
+ PressureCoupling pressureCouplingScheme;
//! Integrator
int integrator;
//! Number of saved energy frames (to test averages output).
* Only several combinations of the parameters are used. Using all possible combinations will
* require ~10 MB of test data and ~2 sec to run the tests.
*/
-const EnergyOutputTestParameters parametersSets[] = { { etcNO, epcNO, eiMD, 1, false, false },
- { etcNO, epcNO, eiMD, 1, true, false },
- { etcNO, epcNO, eiMD, 1, false, true },
- { etcNO, epcNO, eiMD, 0, false, false },
- { etcNO, epcNO, eiMD, 10, false, false },
- { etcVRESCALE, epcNO, eiMD, 1, false, false },
- { etcNOSEHOOVER, epcNO, eiMD, 1, false, false },
- { etcNO, epcPARRINELLORAHMAN, eiMD, 1, false, false },
- { etcNO, epcMTTK, eiMD, 1, false, false },
- { etcNO, epcNO, eiVV, 1, false, false },
- { etcNO, epcMTTK, eiVV, 1, false, false } };
+const EnergyOutputTestParameters parametersSets[] = {
+ { TemperatureCoupling::No, PressureCoupling::No, eiMD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, eiMD, 1, true, false },
+ { TemperatureCoupling::No, PressureCoupling::No, eiMD, 1, false, true },
+ { TemperatureCoupling::No, PressureCoupling::No, eiMD, 0, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, eiMD, 10, false, false },
+ { TemperatureCoupling::VRescale, PressureCoupling::No, eiMD, 1, false, false },
+ { TemperatureCoupling::NoseHoover, PressureCoupling::No, eiMD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::ParrinelloRahman, eiMD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::Mttk, eiMD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, eiVV, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::Mttk, eiVV, 1, false, false }
+};
/*! \brief Test fixture to test energy output.
*