Apply more clang-tidy-11

diff --git a/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp b/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
index ac610f06c5491a22809e87ac1b45a650c9d5ad3c..2b3df2ac8109c91d04f91b34d7c766b9abf1021c 100644 (file)
--- a/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
+++ b/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
@@ -110,7 +110,7 @@ ArrayRef<const real> FreeEnergyPerturbationData::constLambdaView()
     return lambda_;
 }
 
-int FreeEnergyPerturbationData::currentFEPState()
+int FreeEnergyPerturbationData::currentFEPState() const
 {
     return currentFEPState_;
 }

diff --git a/src/gromacs/modularsimulator/freeenergyperturbationdata.h b/src/gromacs/modularsimulator/freeenergyperturbationdata.h
index 98d9cfc80e5155a170783d0bf01288dfb9e583b7..dbf80e938724ae636a6579fcc5a6e164f0f1c40c 100644 (file)
--- a/src/gromacs/modularsimulator/freeenergyperturbationdata.h
+++ b/src/gromacs/modularsimulator/freeenergyperturbationdata.h
@@ -84,7 +84,7 @@ public:
     //! Get a const view of the current lambda vector
     ArrayRef<const real> constLambdaView();
     //! Get the current FEP state
-    int currentFEPState();
+    int currentFEPState() const;
     //! Update MDAtoms (public because it's called by DomDec - see #3700)
     void updateMDAtoms();
 

diff --git a/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp b/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
index 4bdcff78920276da78f21887d0f9a68b83baa607..95a6150088f437db7c526775182c641d661beb7d 100644 (file)
--- a/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
+++ b/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
@@ -136,7 +136,7 @@ void ParrinelloRahmanBarostat::scheduleTask(Step                       step,
 
 void ParrinelloRahmanBarostat::integrateBoxVelocityEquations(Step step)
 {
-    auto box = statePropagatorData_->constBox();
+    const auto* box = statePropagatorData_->constBox();
     parrinellorahman_pcoupl(fplog_,
                             step,
                             inputrec_,
@@ -155,7 +155,7 @@ void ParrinelloRahmanBarostat::integrateBoxVelocityEquations(Step step)
 void ParrinelloRahmanBarostat::scaleBoxAndPositions()
 {
     // Propagate the box by the box velocities
-    auto box = statePropagatorData_->box();
+    auto* box = statePropagatorData_->box();
     for (int i = 0; i < DIM; i++)
     {
         for (int m = 0; m <= i; m++)
@@ -168,7 +168,7 @@ void ParrinelloRahmanBarostat::scaleBoxAndPositions()
     // Scale the coordinates
     const int start  = 0;
     const int homenr = mdAtoms_->mdatoms()->homenr;
-    auto      x      = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
+    auto*     x      = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
     for (int n = start; n < start + homenr; n++)
     {
         tmvmul_ur0(mu_, x[n], x[n]);
@@ -189,7 +189,7 @@ void ParrinelloRahmanBarostat::elementSetup()
 
     if (inputrecPreserveShape(inputrec_))
     {
-        auto      box  = statePropagatorData_->box();
+        auto*     box  = statePropagatorData_->box();
         const int ndim = inputrec_->epct == PressureCouplingType::SemiIsotropic ? 2 : 3;
         do_box_rel(ndim, inputrec_->deform, boxRel_, box, true);
     }
@@ -205,7 +205,7 @@ void ParrinelloRahmanBarostat::elementSetup()
         // the scaling matrix is calculated, without updating the box velocities.
         // The call to parrinellorahman_pcoupl is using nullptr for fplog (since we don't expect any
         // output here) and for the pressure (since it might not be calculated yet, and we don't need it).
-        auto box = statePropagatorData_->constBox();
+        const auto* box = statePropagatorData_->constBox();
         parrinellorahman_pcoupl(nullptr,
                                 initStep_,
                                 inputrec_,

diff --git a/src/gromacs/modularsimulator/propagator.cpp b/src/gromacs/modularsimulator/propagator.cpp
index ad04e4f23a6e2b20b0af339750bcad17e2011ad8..80b5b20cf6bad5b70efb209e98582cdabe0cfd91 100644 (file)
--- a/src/gromacs/modularsimulator/propagator.cpp
+++ b/src/gromacs/modularsimulator/propagator.cpp
@@ -192,9 +192,9 @@ void Propagator<IntegrationStage::PositionsOnly>::run()
 {
     wallcycle_start(wcycle_, WallCycleCounter::Update);
 
-    auto xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
-    auto x  = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
-    auto v  = as_rvec_array(statePropagatorData_->constVelocitiesView().paddedArrayRef().data());
+    auto*       xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
+    const auto* x = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
+    const auto* v = as_rvec_array(statePropagatorData_->constVelocitiesView().paddedArrayRef().data());
 
     int nth    = gmx_omp_nthreads_get(ModuleMultiThread::Update);
     int homenr = mdAtoms_->mdatoms()->homenr;
@@ -269,9 +269,9 @@ void Propagator<IntegrationStage::VelocitiesOnly>::run()
 {
     wallcycle_start(wcycle_, WallCycleCounter::Update);
 
-    auto v = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
-    auto f = as_rvec_array(statePropagatorData_->constForcesView().force().data());
-    auto invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
+    auto*       v = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
+    const auto* f = as_rvec_array(statePropagatorData_->constForcesView().force().data());
+    const auto* invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
 
     const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
                                      ? startVelocityScaling_[0]
@@ -350,11 +350,11 @@ void Propagator<IntegrationStage::LeapFrog>::run()
 {
     wallcycle_start(wcycle_, WallCycleCounter::Update);
 
-    auto xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
-    auto x  = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
-    auto v  = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
-    auto f  = as_rvec_array(statePropagatorData_->constForcesView().force().data());
-    auto invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
+    auto*       xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
+    const auto* x = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
+    auto*       v = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
+    const auto* f = as_rvec_array(statePropagatorData_->constForcesView().force().data());
+    const auto* invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
 
     const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
                                      ? startVelocityScaling_[0]
@@ -435,11 +435,11 @@ void Propagator<IntegrationStage::VelocityVerletPositionsAndVelocities>::run()
 {
     wallcycle_start(wcycle_, WallCycleCounter::Update);
 
-    auto xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
-    auto x  = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
-    auto v  = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
-    auto f  = as_rvec_array(statePropagatorData_->constForcesView().force().data());
-    auto invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
+    auto*       xp = as_rvec_array(statePropagatorData_->positionsView().paddedArrayRef().data());
+    const auto* x = as_rvec_array(statePropagatorData_->constPositionsView().paddedArrayRef().data());
+    auto*       v = as_rvec_array(statePropagatorData_->velocitiesView().paddedArrayRef().data());
+    const auto* f = as_rvec_array(statePropagatorData_->constForcesView().force().data());
+    const auto* invMassPerDim = mdAtoms_->mdatoms()->invMassPerDim;
 
     const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
                                      ? startVelocityScaling_[0]

diff --git a/src/testutils/cmdlinetest.cpp b/src/testutils/cmdlinetest.cpp
index a03b895abb3cf4de20cd90889f74cf0543ba7fe0..bbea96a5a8a3659ae01c6a5a094290e79ff10614 100644 (file)
--- a/src/testutils/cmdlinetest.cpp
+++ b/src/testutils/cmdlinetest.cpp
@@ -156,7 +156,7 @@ CommandLine::~CommandLine() {}
 
 void CommandLine::initFromArray(const ArrayRef<const char* const>& cmdline)
 {
-    impl_.reset(new Impl(cmdline));
+    impl_ = std::make_unique<Impl>(cmdline);
 }
 
 void CommandLine::append(const char* arg)

diff --git a/src/testutils/refdata.cpp b/src/testutils/refdata.cpp
index ba119355582df7668eebbd5f8fac110632ebe68f..075a028761ae41b642f1b492fe090530c245c332 100644 (file)
--- a/src/testutils/refdata.cpp
+++ b/src/testutils/refdata.cpp
@@ -96,7 +96,7 @@ public:
     TestReferenceDataImpl(ReferenceDataMode mode, bool bSelfTestMode);
 
     //! Performs final reference data processing when test ends.
-    void onTestEnd(bool testPassed);
+    void onTestEnd(bool testPassed) const;
 
     //! Full path of the reference data file.
     std::string fullFilename_;
@@ -334,7 +334,7 @@ TestReferenceDataImpl::TestReferenceDataImpl(ReferenceDataMode mode, bool bSelfT
     }
 }
 
-void TestReferenceDataImpl::onTestEnd(bool testPassed)
+void TestReferenceDataImpl::onTestEnd(bool testPassed) const
 {
     if (!bInUse_)
     {