apply clang-format

src/BPM/bond_bpm.cpp

@@ -319,8 +319,7 @@ void BondBPM::write_restart(FILE *fp)
 
 void BondBPM::read_restart(FILE *fp)
 {
-  if (comm->me == 0)
+  if (comm->me == 0) utils::sfread(FLERR, &overlay_flag, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &overlay_flag, sizeof(int), 1, fp, nullptr, error);
   MPI_Bcast(&overlay_flag, 1, MPI_INT, 0, world);
 }
 

src/BPM/bond_bpm_rotational.h

@@ -43,8 +43,8 @@ class BondBPMRotational : public BondBPM {
   double *Fcr, *Fcs, *Tct, *Tcb;
   int smooth_flag;
 
-  double elastic_forces(int, int, int, double, double, double, double *, double *,
+  double elastic_forces(int, int, int, double, double, double, double *, double *, double *,
-                        double *, double *, double *, double *);
+                        double *, double *, double *);
   void damping_forces(int, int, int, double *, double *, double *, double *, double *);
 
   void allocate();

src/BPM/bond_bpm_spring.cpp

@@ -356,8 +356,7 @@ void BondBPMSpring::write_restart_settings(FILE *fp)
 
 void BondBPMSpring::read_restart_settings(FILE *fp)
 {
-  if (comm->me == 0)
+  if (comm->me == 0) utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error);
   MPI_Bcast(&smooth_flag, 1, MPI_INT, 0, world);
 }
 

src/ELECTRODE/slab_dipole.cpp

@@ -37,8 +37,8 @@ using namespace MathConst;
 */
 SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom,
+void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom, int eflag_global,
-                              int eflag_global, double &energy, double *eatom)
+                              double &energy, double *eatom)
 {
   // compute local contribution to global dipole moment
   double *q = atom->q;
@@ -65,7 +65,8 @@ void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom
 
   // compute corrections
   double const e_slabcorr = MY_2PI *
-      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) / volume;
+      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) /
+      volume;
   double const qscale = qqrd2e * scale;
   if (eflag_global) energy += qscale * e_slabcorr;
 

src/INTEL/pair_buck_coul_cut_intel.h

@@ -15,7 +15,6 @@
    Contributing author: Rodrigo Canales (RWTH Aachen University)
 ------------------------------------------------------------------------- */
 
-
 #ifdef PAIR_CLASS
 // clang-format off
 PairStyle(buck/coul/cut/intel,PairBuckCoulCutIntel);

src/MISC/pair_list.cpp

@@ -172,7 +172,8 @@ void PairList::compute(int eflag, int vflag)
         const double dexp = exp(-par.param.morse.alpha * dr);
         fpair = 2.0 * par.param.morse.d0 * par.param.morse.alpha * (dexp * dexp - dexp) / r;
 
-        if (eflag_either) epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp + 1.0) - par.offset;
+        if (eflag_either)
+          epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp + 1.0) - par.offset;
 
       } else if (par.style == LJ126) {
 

src/MISC/pair_list.h

@@ -53,7 +53,6 @@ class PairList : public Pair {
     double k, b1, b2;
   };
 
-
   union param_u {
     harm_p harm;
     morse_p morse;

src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h

@@ -32,8 +32,7 @@ class PairLJCutCoulCutDielectricOMP : public PairLJCutCoulCutDielectric, public
   void compute(int, int) override;
 
  protected:
-  template <int EVFLAG, int EFLAG>
+  template <int EVFLAG, int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
-  void eval(int ifrom, int ito, ThrData *const thr);
 };
 
 }    // namespace LAMMPS_NS

src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h

@@ -32,8 +32,7 @@ class PairLJCutCoulDebyeDielectricOMP : public PairLJCutCoulDebyeDielectric, pub
   void compute(int, int) override;
 
  protected:
-  template <int EVFLAG, int EFLAG>
+  template <int EVFLAG, int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
-  void eval(int ifrom, int ito, ThrData *const thr);
 };
 
 }    // namespace LAMMPS_NS

src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h

@@ -33,8 +33,7 @@ class PairLJCutCoulLongDielectricOMP : public PairLJCutCoulLongDielectric, publi
   void compute(int, int) override;
 
  protected:
-  template <int EVFLAG, int EFLAG>
+  template <int EVFLAG, int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
-  void eval(int ifrom, int ito, ThrData *const thr);
 };
 
 }    // namespace LAMMPS_NS

src/bond.cpp

@@ -255,9 +255,8 @@ void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, double ebond, dou
    for virial, have delx,dely,delz and fx,fy,fz
 ------------------------------------------------------------------------- */
 
-void Bond::ev_tally_xyz(int i, int j, int nlocal, int newton_bond,
+void Bond::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, double ebond, double fx,
-                        double ebond, double fx, double fy, double fz,
+                        double fy, double fz, double delx, double dely, double delz)
-                        double delx, double dely, double delz)
 {
   double ebondhalf, v[6];
 

src/bond_hybrid.cpp

@@ -259,8 +259,7 @@ void BondHybrid::flags()
   for (m = 0; m < nstyles; m++) {
     if (styles[m]) comm_forward = MAX(comm_forward, styles[m]->comm_forward);
     if (styles[m]) comm_reverse = MAX(comm_reverse, styles[m]->comm_reverse);
-    if (styles[m]) comm_reverse_off = MAX(comm_reverse_off,
+    if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, styles[m]->comm_reverse_off);
-                                          styles[m]->comm_reverse_off);
   }
 
   init_svector();
@@ -276,8 +275,7 @@ void BondHybrid::init_svector()
   // allocate svector
 
   single_extra = 0;
-  for (int m = 0; m < nstyles; m++)
+  for (int m = 0; m < nstyles; m++) single_extra = MAX(single_extra, styles[m]->single_extra);
-    single_extra = MAX(single_extra,styles[m]->single_extra);
 
   if (single_extra) {
     delete[] svector;
@@ -420,9 +418,7 @@ void BondHybrid::copy_svector(int type)
   // there is only one style in bond style hybrid for a bond type
   Bond *this_style = styles[map[type]];
 
-  for (int l = 0; this_style->single_extra; ++l) {
+  for (int l = 0; this_style->single_extra; ++l) { svector[l] = this_style->svector[l]; }
-    svector[l] = this_style->svector[l];
-  }
 }
 
 /* ----------------------------------------------------------------------

src/dump.h

@@ -45,9 +45,15 @@ class Dump : protected Pointers {
   void init();
   virtual void write();
 
-  virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
+  virtual int pack_forward_comm(int, int *, double *, int, int *)
+  {
+    return 0;
+  }
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_reverse_comm(int, int, double *) { return 0; }
+  virtual int pack_reverse_comm(int, int, double *)
+  {
+    return 0;
+  }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
   void modify_params(int, char **);
@@ -151,11 +157,17 @@ class Dump : protected Pointers {
 
   virtual void init_style() = 0;
   virtual void openfile();
-  virtual int modify_param(int, char **) { return 0; }
+  virtual int modify_param(int, char **)
+  {
+    return 0;
+  }
   virtual void write_header(bigint) = 0;
   virtual int count();
   virtual void pack(tagint *) = 0;
-  virtual int convert_string(int, double *) { return 0; }
+  virtual int convert_string(int, double *)
+  {
+    return 0;
+  }
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 

src/fix_bond_history.cpp

@@ -87,8 +87,8 @@ void FixBondHistory::post_constructor()
 
   id_fix = utils::strdup(id + std::string("_FIX_PROP_ATOM"));
   id_array = utils::strdup(std::string("d2_") + id);
-  modify->add_fix(fmt::format("{} {} property/atom {} {} writedata no", id_fix, group->names[igroup], id_array,
+  modify->add_fix(fmt::format("{} {} property/atom {} {} writedata no", id_fix,
-                              nbond * ndata));
+                              group->names[igroup], id_array, nbond * ndata));
   int tmp1, tmp2;
   index = atom->find_custom(&id_array[3], tmp1, tmp2);
 }

src/fix_vector.cpp

@@ -47,8 +47,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
     val.id = argi.get_name();
     val.val.c = nullptr;
 
-    if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) ||
+    if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1))
-        (argi.get_dim() > 1))
       error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]);
 
     values.push_back(val);

src/library.cpp

@@ -3020,10 +3020,11 @@ Below is a brief C code demonstrating accessing this collected bond information.
 
 .. code-block:: c
 
+   #include "library.h"
+
+   #include <stdint.h>
    #include <stdio.h>
    #include <stdlib.h>
-   #include <stdint.h>
-   #include "library.h"
 
    int main(int argc, char **argv)
    {

src/memory.h

@@ -1,3 +1,4 @@
+// clang-format off
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -647,9 +648,8 @@ class Memory : protected Pointers {
 ------------------------------------------------------------------------- */
 
   template <typename TYPE>
-  TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi,
+  TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi, int n2lo, int n2hi, int n3lo,
-                                int n2lo, int n2hi, int n3lo, int n3hi, int n4,
+                                int n3hi, int n4, const char *name)
-                                const char *name)
   {
     if (n1lo > n1hi || n2lo > n2hi || n3lo > n3hi || n4 <= 0) return nullptr;
 
@@ -666,19 +666,20 @@ class Memory : protected Pointers {
   }
 
   template <typename TYPE>
-  TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/,
+  TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/, int /*n2lo*/,
-                                int /*n2lo*/, int /*n2hi*/,
+                                int /*n2hi*/, int /*n3lo*/, int /*n3hi*/, int /*n4*/,
-                                int /*n3lo*/, int /*n3hi*/, int /*n4*/,
                                 const char *name)
-  {fail(name); return nullptr;}
+  {
+    fail(name);
+    return nullptr;
+  }
 
 /* ----------------------------------------------------------------------
    free a 4d array with indices 1,2,3 offset
 ------------------------------------------------------------------------- */
 
   template <typename TYPE>
-  void destroy4d_offset_last(TYPE ****&array,
+  void destroy4d_offset_last(TYPE ****&array, int n1_offset, int n2_offset, int n3_offset)
-                             int n1_offset, int n2_offset, int n3_offset)
   {
     if (array == nullptr) return;
     sfree(&array[n1_offset][n2_offset][n3_offset][0]);

src/modify.cpp

@@ -806,10 +806,12 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
   //   since some fixes access domain settings in their constructor
   // nullptr must be last entry in this list
 
+  // clang-format off
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
      "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion",
      nullptr};
+  // clang-format on
 
   if (domain->box_exist == 0) {
     int m;