From f80cfc36ac35e7b0cbfb747d61d7d4a1e21e705a Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Tue, 11 May 2021 08:31:47 +0000 Subject: [PATCH] Apply more clang-tidy-11 --- .../freeenergyperturbationdata.cpp | 2 +- .../freeenergyperturbationdata.h | 2 +- .../parrinellorahmanbarostat.cpp | 10 +++--- src/gromacs/modularsimulator/propagator.cpp | 32 +++++++++---------- src/testutils/cmdlinetest.cpp | 2 +- src/testutils/refdata.cpp | 4 +-- 6 files changed, 26 insertions(+), 26 deletions(-) diff --git a/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp b/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp index ac610f06c5..2b3df2ac81 100644 --- a/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp +++ b/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -110,7 +110,7 @@ ArrayRef 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 98d9cfc80e..dbf80e9387 100644 --- 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 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 4bdcff7892..95a6150088 100644 --- 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 ad04e4f23a..80b5b20cf6 100644 --- a/src/gromacs/modularsimulator/propagator.cpp +++ b/src/gromacs/modularsimulator/propagator.cpp @@ -192,9 +192,9 @@ void Propagator::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::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::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::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 a03b895abb..bbea96a5a8 100644 --- a/src/testutils/cmdlinetest.cpp +++ b/src/testutils/cmdlinetest.cpp @@ -156,7 +156,7 @@ CommandLine::~CommandLine() {} void CommandLine::initFromArray(const ArrayRef& cmdline) { - impl_.reset(new Impl(cmdline)); + impl_ = std::make_unique(cmdline); } void CommandLine::append(const char* arg) diff --git a/src/testutils/refdata.cpp b/src/testutils/refdata.cpp index ba11935558..075a028761 100644 --- 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_) { -- 2.22.0