Add lambda state to dhdl.xvg with AWH fep

[alexxy/gromacs.git] / src / gromacs / mdlib / tests / energyoutput.cpp

diff --git a/src/gromacs/mdlib/tests/energyoutput.cpp b/src/gromacs/mdlib/tests/energyoutput.cpp
index 51a06b9f769d93837b2399ba68fab5371452be6f..51aed47c64def29dd2bdbc518983c654fada1b64 100644 (file)
--- a/src/gromacs/mdlib/tests/energyoutput.cpp
+++ b/src/gromacs/mdlib/tests/energyoutput.cpp
@@ -162,10 +162,6 @@ public:
     t_state state_;
     //! PBC box
     matrix box_;
-    //! Virial from constraints
-    tensor constraintsVirial_;
-    //! Virial from force computation
-    tensor forceVirial_;
     //! Total virial
     tensor totalVirial_;
     //! Pressure
@@ -206,8 +202,6 @@ public:
         // Input record
         inputrec_.delta_t = 0.001;
 
-        // F_EQM
-        inputrec_.bQMMM = true;
         // F_RF_EXCL will not be tested - group scheme is not supported any more
         inputrec_.cutoff_scheme = CutoffScheme::Verlet;
         // F_COUL_RECIP
@@ -237,9 +231,6 @@ public:
         // Dipole (mu)
         inputrec_.ewald_geometry = EwaldGeometry::ThreeDC;
 
-        // GMX_CONSTRAINTVIR environment variable should also be
-        // set to print constraints and force virials separately.
-        gmxSetenv("GMX_CONSTRAINTVIR", "true", 1);
         // To print constrain RMSD, constraints algorithm should be set to LINCS.
         inputrec_.eConstrAlg = ConstraintAlgorithm::Lincs;
 
@@ -371,7 +362,7 @@ public:
         // TODO This object will always return zero as RMSD value.
         //      It is more relevant to have non-zero value for testing.
         constraints_ = makeConstraints(
-                mtop_, inputrec_, nullptr, false, nullptr, &cr_, false, nullptr, nullptr, nullptr, false);
+                mtop_, inputrec_, nullptr, false, nullptr, &cr_, false, nullptr, nullptr, nullptr, false, nullptr);
     }
 
     /*! \brief Helper function to generate synthetic data to output
@@ -463,25 +454,9 @@ public:
         box_[ZZ][YY] = (*testValue += 0.1);
         box_[ZZ][ZZ] = (*testValue += 0.1);
 
-        constraintsVirial_[XX][XX] = (*testValue += 0.1);
-        constraintsVirial_[XX][YY] = (*testValue += 0.1);
-        constraintsVirial_[XX][ZZ] = (*testValue += 0.1);
-        constraintsVirial_[YY][XX] = (*testValue += 0.1);
-        constraintsVirial_[YY][YY] = (*testValue += 0.1);
-        constraintsVirial_[YY][ZZ] = (*testValue += 0.1);
-        constraintsVirial_[ZZ][XX] = (*testValue += 0.1);
-        constraintsVirial_[ZZ][YY] = (*testValue += 0.1);
-        constraintsVirial_[ZZ][ZZ] = (*testValue += 0.1);
-
-        forceVirial_[XX][XX] = (*testValue += 0.1);
-        forceVirial_[XX][YY] = (*testValue += 0.1);
-        forceVirial_[XX][ZZ] = (*testValue += 0.1);
-        forceVirial_[YY][XX] = (*testValue += 0.1);
-        forceVirial_[YY][YY] = (*testValue += 0.1);
-        forceVirial_[YY][ZZ] = (*testValue += 0.1);
-        forceVirial_[ZZ][XX] = (*testValue += 0.1);
-        forceVirial_[ZZ][YY] = (*testValue += 0.1);
-        forceVirial_[ZZ][ZZ] = (*testValue += 0.1);
+        // Removing GMX_CONSTRVIR removed a total increment of 1.8
+        // To avoid unnecessary changes in reference data, we keep the increment
+        (*testValue += 1.8);
 
         totalVirial_[XX][XX] = (*testValue += 0.1);
         totalVirial_[XX][YY] = (*testValue += 0.1);
@@ -640,7 +615,6 @@ TEST_P(EnergyOutputTest, CheckOutput)
                                           tmass_,
                                           enerdata_.get(),
                                           nullptr,
-                                          nullptr,
                                           box_,
                                           PTCouplingArrays({ state_.boxv,
                                                              state_.nosehoover_xi,
@@ -648,8 +622,6 @@ TEST_P(EnergyOutputTest, CheckOutput)
                                                              state_.nhpres_xi,
                                                              state_.nhpres_vxi }),
                                           state_.fep_state,
-                                          constraintsVirial_,
-                                          forceVirial_,
                                           totalVirial_,
                                           pressure_,
                                           &ekindata_,
@@ -684,7 +656,7 @@ TEST_P(EnergyOutputTest, CheckOutput)
     checker_.checkString(TextReader::readFileToString(logFilename_), "log");
 }
 
-INSTANTIATE_TEST_CASE_P(WithParameters, EnergyOutputTest, ::testing::ValuesIn(parametersSets));
+INSTANTIATE_TEST_SUITE_P(WithParameters, EnergyOutputTest, ::testing::ValuesIn(parametersSets));
 
 } // namespace
 } // namespace test