Reimplement constant acceleration groups

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

diff --git a/src/gromacs/mdlib/tests/leapfrogtestdata.cpp b/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
index 38c891274d572de9a236157788556bf09f691353..cf80cda412530db1c9f349f97979d534dc18b612 100644 (file)
--- a/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
+++ b/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -83,6 +83,7 @@ LeapFrogTestData::LeapFrogTestData(int        numAtoms,
     f_(numAtoms),
     inverseMasses_(numAtoms),
     inverseMassesPerDim_(numAtoms),
+    kineticEnergyData_(numTCoupleGroups == 0 ? 1 : numTCoupleGroups, 0.0, 1),
     numTCoupleGroups_(numTCoupleGroups)
 {
     mdAtoms_.nr = numAtoms_;
@@ -123,34 +124,32 @@ LeapFrogTestData::LeapFrogTestData(int        numAtoms,
 
     if (numTCoupleGroups_ == 0)
     {
-        inputRecord_.etc = etcNO;
+        inputRecord_.etc = TemperatureCoupling::No;
         for (int i = 0; i < numAtoms_; i++)
         {
             mdAtoms_.cTC[i] = 0;
         }
-        kineticEnergyData_.ngtc = 1;
         t_grp_tcstat temperatureCouplingGroupData;
         temperatureCouplingGroupData.lambda = 1.0;
-        kineticEnergyData_.tcstat.emplace_back(temperatureCouplingGroupData);
+        kineticEnergyData_.tcstat[0]        = temperatureCouplingGroupData;
     }
     else
     {
-        inputRecord_.etc = etcYES;
+        inputRecord_.etc = TemperatureCoupling::Yes;
         for (int i = 0; i < numAtoms_; i++)
         {
             mdAtoms_.cTC[i] = i % numTCoupleGroups_;
         }
-        kineticEnergyData_.ngtc = numTCoupleGroups_;
-        for (int i = 0; i < numTCoupleGroups; i++)
+        for (int i = 0; i < numTCoupleGroups_; i++)
         {
             real         tCoupleLambda = 1.0 - (i + 1.0) / 10.0;
             t_grp_tcstat temperatureCouplingGroupData;
             temperatureCouplingGroupData.lambda = tCoupleLambda;
-            kineticEnergyData_.tcstat.emplace_back(temperatureCouplingGroupData);
+            kineticEnergyData_.tcstat[i]        = temperatureCouplingGroupData;
         }
     }
 
-    inputRecord_.eI      = eiMD;
+    inputRecord_.eI      = IntegrationAlgorithm::MD;
     inputRecord_.delta_t = timestep_;
 
     state_.flags = 0;
@@ -167,27 +166,23 @@ LeapFrogTestData::LeapFrogTestData(int        numAtoms,
     state_.box[ZZ][YY] = 0.0;
     state_.box[ZZ][ZZ] = 10.0;
 
-    kineticEnergyData_.bNEMD            = false;
-    kineticEnergyData_.cosacc.cos_accel = 0.0;
-
-    kineticEnergyData_.nthreads = 1;
-    snew(kineticEnergyData_.ekin_work_alloc, kineticEnergyData_.nthreads);
-    snew(kineticEnergyData_.ekin_work, kineticEnergyData_.nthreads);
-    snew(kineticEnergyData_.dekindl_work, kineticEnergyData_.nthreads);
-
     mdAtoms_.homenr                   = numAtoms_;
     mdAtoms_.haveVsites               = false;
     mdAtoms_.havePartiallyFrozenAtoms = false;
     mdAtoms_.cFREEZE                  = nullptr;
+    mdAtoms_.ptype                    = nullptr;
 
-    update_ = std::make_unique<Update>(&inputRecord_, nullptr);
-    update_->setNumAtoms(numAtoms);
+    update_ = std::make_unique<Update>(inputRecord_, nullptr);
+    update_->updateAfterPartition(numAtoms,
+                                  gmx::ArrayRef<const unsigned short>(),
+                                  gmx::arrayRefFromArray(mdAtoms_.cTC, mdAtoms_.nr),
+                                  gmx::ArrayRef<const unsigned short>());
 
     doPressureCouple_ = (nstpcouple != 0);
 
     if (doPressureCouple_)
     {
-        inputRecord_.epc        = epcPARRINELLORAHMAN;
+        inputRecord_.epc        = PressureCoupling::ParrinelloRahman;
         inputRecord_.nstpcouple = nstpcouple;
         dtPressureCouple_       = inputRecord_.nstpcouple * inputRecord_.delta_t;
 
@@ -205,7 +200,7 @@ LeapFrogTestData::LeapFrogTestData(int        numAtoms,
     }
     else
     {
-        inputRecord_.epc               = epcNO;
+        inputRecord_.epc               = PressureCoupling::No;
         velocityScalingMatrix_[XX][XX] = 1.0;
         velocityScalingMatrix_[XX][YY] = 0.0;
         velocityScalingMatrix_[XX][ZZ] = 0.0;