Minor forcerec cleanup

* gmx_bool -> bool
* rename a variable
* rvec -> RVec
* more array and vector
* now has default destructor

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index 8c964b9945262683eeebcfbf276bade5a22beca3..081d603dc1e5f39c508f1468087a3af1e705630d 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -83,7 +83,7 @@ static void clearEwaldThreadOutput(ewald_corr_thread_t* ewc_t)
     clear_mat(ewc_t->vir_lj);
 }
 
-static void reduceEwaldThreadOuput(int nthreads, ewald_corr_thread_t* ewc_t)
+static void reduceEwaldThreadOuput(int nthreads, gmx::ArrayRef<ewald_corr_thread_t> ewc_t)
 {
     ewald_corr_thread_t& dest = ewc_t[0];
 

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index c2004aa45e39be603fa23b4ce85f92b3aac45da3..d2a3bd8692e60727fb143c1a74a42079dfc5ebce 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -213,7 +213,7 @@ static std::vector<cginfo_mb_t> init_cginfo_mb(const gmx_mtop_t& mtop, const t_f
         type_VDW[ai] = FALSE;
         for (int j = 0; j < fr->ntype; j++)
         {
-            type_VDW[ai] = type_VDW[ai] || fr->bBHAM || C6(fr->nbfp, fr->ntype, ai, j) != 0
+            type_VDW[ai] = type_VDW[ai] || fr->haveBuckingham || C6(fr->nbfp, fr->ntype, ai, j) != 0
                            || C12(fr->nbfp, fr->ntype, ai, j) != 0;
         }
     }
@@ -1040,7 +1040,7 @@ void init_forcerec(FILE*                            fplog,
         }
     }
 
-    forcerec->bBHAM = (mtop.ffparams.functype[0] == F_BHAM);
+    forcerec->haveBuckingham = (mtop.ffparams.functype[0] == F_BHAM);
 
     /* Neighbour searching stuff */
     forcerec->pbcType = inputrec.pbcType;
@@ -1151,7 +1151,7 @@ void init_forcerec(FILE*                            fplog,
     switch (interactionConst->vdwtype)
     {
         case VanDerWaalsType::Cut:
-            if (forcerec->bBHAM)
+            if (forcerec->haveBuckingham)
             {
                 forcerec->nbkernel_vdw_interaction = NbkernelVdwType::Buckingham;
             }
@@ -1189,9 +1189,6 @@ void init_forcerec(FILE*                            fplog,
                   enumValueToString(inputrec.coulombtype));
     }
 
-    forcerec->bvdwtab  = FALSE;
-    forcerec->bcoultab = FALSE;
-
     /* 1-4 interaction electrostatics */
     forcerec->fudgeQQ = mtop.ffparams.fudgeQQ;
 
@@ -1226,7 +1223,7 @@ void init_forcerec(FILE*                            fplog,
     if (forcerec->nbfp.empty())
     {
         forcerec->ntype = mtop.ffparams.atnr;
-        forcerec->nbfp  = makeNonBondedParameterLists(mtop.ffparams, forcerec->bBHAM);
+        forcerec->nbfp  = makeNonBondedParameterLists(mtop.ffparams, forcerec->haveBuckingham);
         if (EVDW_PME(interactionConst->vdwtype))
         {
             forcerec->ljpme_c6grid = makeLJPmeC6GridCorrectionParameters(mtop.ffparams, *forcerec);
@@ -1238,7 +1235,7 @@ void init_forcerec(FILE*                            fplog,
 
     /* Van der Waals stuff */
     if ((interactionConst->vdwtype != VanDerWaalsType::Cut)
-        && (interactionConst->vdwtype != VanDerWaalsType::User) && !forcerec->bBHAM)
+        && (interactionConst->vdwtype != VanDerWaalsType::User) && !forcerec->haveBuckingham)
     {
         if (interactionConst->rvdw_switch >= interactionConst->rvdw)
         {
@@ -1257,19 +1254,19 @@ void init_forcerec(FILE*                            fplog,
         }
     }
 
-    if (forcerec->bBHAM && EVDW_PME(interactionConst->vdwtype))
+    if (forcerec->haveBuckingham && EVDW_PME(interactionConst->vdwtype))
     {
         gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
     }
 
-    if (forcerec->bBHAM
+    if (forcerec->haveBuckingham
         && (interactionConst->vdwtype == VanDerWaalsType::Shift
             || interactionConst->vdwtype == VanDerWaalsType::Switch))
     {
         gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
     }
 
-    if (forcerec->bBHAM)
+    if (forcerec->haveBuckingham)
     {
         gmx_fatal(FARGS, "The Verlet cutoff-scheme does not (yet) support Buckingham");
     }
@@ -1394,12 +1391,12 @@ void init_forcerec(FILE*                            fplog,
     forcerec->print_force = print_force;
 
     forcerec->nthread_ewc = gmx_omp_nthreads_get(emntBonded);
-    snew(forcerec->ewc_t, forcerec->nthread_ewc);
+    forcerec->ewc_t.resize(forcerec->nthread_ewc);
 
     if (inputrec.eDispCorr != DispersionCorrectionType::No)
     {
         forcerec->dispersionCorrection = std::make_unique<DispersionCorrection>(
-                mtop, inputrec, forcerec->bBHAM, forcerec->ntype, forcerec->nbfp, *forcerec->ic, tabfn);
+                mtop, inputrec, forcerec->haveBuckingham, forcerec->ntype, forcerec->nbfp, *forcerec->ic, tabfn);
         forcerec->dispersionCorrection->print(mdlog);
     }
 
@@ -1415,8 +1412,4 @@ void init_forcerec(FILE*                            fplog,
 
 t_forcerec::t_forcerec() = default;
 
-t_forcerec::~t_forcerec()
-{
-    /* Note: This code will disappear when types are converted to C++ */
-    sfree(ewc_t);
-}
+t_forcerec::~t_forcerec() = default;

diff --git a/src/gromacs/mdrun/tpi.cpp b/src/gromacs/mdrun/tpi.cpp
index 819532068e54db33e48d006295fb29b4b3d72f83..056cbb29d4c3dbf277f8071ea1f2a39cf7f3b744 100644 (file)
--- a/src/gromacs/mdrun/tpi.cpp
+++ b/src/gromacs/mdrun/tpi.cpp
@@ -862,7 +862,7 @@ void LegacySimulator::do_tpi()
                 /* Determine the weighted energy contributions of each energy group */
                 e = 0;
                 sum_UgembU[e++] += epot * embU;
-                if (fr->bBHAM)
+                if (fr->haveBuckingham)
                 {
                     for (i = 0; i < ngid; i++)
                     {

diff --git a/src/gromacs/mdtypes/forcerec.h b/src/gromacs/mdtypes/forcerec.h
index ee8425551fd6f739db58f0e51466b4a9a19a64fe..de1c67659f1bae773b9a429f8ccbc5bcb9ac82be 100644 (file)
--- a/src/gromacs/mdtypes/forcerec.h
+++ b/src/gromacs/mdtypes/forcerec.h
@@ -107,16 +107,6 @@ class WholeMoleculeTransform;
  */
 #define GMX_CUTOFF_INF 1E+18
 
-/* enums for the neighborlist type */
-enum
-{
-    enbvdwNONE,
-    enbvdwLJ,
-    enbvdwBHAM,
-    enbvdwTAB,
-    enbvdwNR
-};
-
 struct cginfo_mb_t
 {
     int              cg_start = 0;
@@ -190,12 +180,12 @@ struct t_forcerec
     //! Tells whether atoms inside a molecule can be in different periodic images,
     //  i.e. whether we need to take into account PBC when computing distances inside molecules.
     //  This determines whether PBC must be considered for e.g. bonded interactions.
-    gmx_bool        bMolPBC     = FALSE;
+    bool            bMolPBC     = false;
     RefCoordScaling rc_scaling  = RefCoordScaling::No;
-    rvec            posres_com  = { 0 };
-    rvec            posres_comB = { 0 };
+    gmx::RVec       posres_com  = { 0, 0, 0 };
+    gmx::RVec       posres_comB = { 0, 0, 0 };
 
-    gmx_bool use_simd_kernels = FALSE;
+    bool use_simd_kernels = false;
 
     /* Interaction for calculated in kernels. In many cases this is similar to
      * the electrostatics settings in the inputrecord, but the difference is that
@@ -217,9 +207,9 @@ struct t_forcerec
     real rlist = 0;
 
     /* Charge sum for topology A/B ([0]/[1]) for Ewald corrections */
-    double qsum[2]  = { 0 };
-    double q2sum[2] = { 0 };
-    double c6sum[2] = { 0 };
+    std::array<double, 2> qsum  = { 0 };
+    std::array<double, 2> q2sum = { 0 };
+    std::array<double, 2> c6sum = { 0 };
 
     /* Dispersion correction stuff */
     std::unique_ptr<DispersionCorrection> dispersionCorrection;
@@ -227,10 +217,6 @@ struct t_forcerec
     /* Fudge factors */
     real fudgeQQ = 0;
 
-    /* Table stuff */
-    gmx_bool bcoultab = FALSE;
-    gmx_bool bvdwtab  = FALSE;
-
     std::unique_ptr<t_forcetable> pairsTable; /* for 1-4 interactions, [pairs] and [pairs_nb] */
 
     /* Free energy */
@@ -261,15 +247,15 @@ struct t_forcerec
     std::vector<ForceHelperBuffers> forceHelperBuffers;
 
     /* Data for PPPM/PME/Ewald */
-    struct gmx_pme_t* pmedata                = nullptr;
-    LongRangeVdW      ljpme_combination_rule = LongRangeVdW::Geom;
+    gmx_pme_t*   pmedata                = nullptr;
+    LongRangeVdW ljpme_combination_rule = LongRangeVdW::Geom;
 
     /* PME/Ewald stuff */
     std::unique_ptr<gmx_ewald_tab_t> ewald_table;
 
     /* Non bonded Parameter lists */
-    int               ntype = 0; /* Number of atom types */
-    gmx_bool          bBHAM = FALSE;
+    int               ntype          = 0; /* Number of atom types */
+    bool              haveBuckingham = false;
     std::vector<real> nbfp;
     std::vector<real> ljpme_c6grid; /* C6-values used on grid in LJPME */
 
@@ -312,8 +298,8 @@ struct t_forcerec
     gmx::GpuBonded* gpuBonded = nullptr;
 
     /* Ewald correction thread local virial and energy data */
-    int                         nthread_ewc = 0;
-    struct ewald_corr_thread_t* ewc_t       = nullptr;
+    int                              nthread_ewc = 0;
+    std::vector<ewald_corr_thread_t> ewc_t;
 
     gmx::ForceProviders* forceProviders = nullptr;
 

diff --git a/src/gromacs/nbnxm/kerneldispatch.cpp b/src/gromacs/nbnxm/kerneldispatch.cpp
index 24608cf4567dfbf504de9109924326931c61b30c..9b026403c9f5aab52ca98062a07c6443822bd077 100644 (file)
--- a/src/gromacs/nbnxm/kerneldispatch.cpp
+++ b/src/gromacs/nbnxm/kerneldispatch.cpp
@@ -466,8 +466,9 @@ void nonbonded_verlet_t::dispatchNonbondedKernel(gmx::InteractionLocality   iLoc
                     stepWork,
                     clearF,
                     enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR].data(),
-                    fr.bBHAM ? enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::BuckinghamSR].data()
-                             : enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR].data(),
+                    fr.haveBuckingham
+                            ? enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::BuckinghamSR].data()
+                            : enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR].data(),
                     wcycle_);
             break;
 
@@ -486,8 +487,9 @@ void nonbonded_verlet_t::dispatchNonbondedKernel(gmx::InteractionLocality   iLoc
                     nbat->out[0].f,
                     nbat->out[0].fshift.data(),
                     enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR].data(),
-                    fr.bBHAM ? enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::BuckinghamSR].data()
-                             : enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR].data());
+                    fr.haveBuckingham
+                            ? enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::BuckinghamSR].data()
+                            : enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR].data());
             break;
 
         default: GMX_RELEASE_ASSERT(false, "Invalid nonbonded kernel type passed!");