include-what-you-use updates

src/angle_write.cpp

@@ -25,7 +25,6 @@
 #include "error.h"
 #include "force.h"
 #include "input.h"
-#include "lammps.h"
 #include "math_const.h"
 #include "update.h"
 

src/atom_vec_sphere.cpp

@@ -19,8 +19,6 @@
 #include "math_const.h"
 #include "modify.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 

src/compute_aggregate_atom.cpp

@@ -31,7 +31,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/compute_cluster_atom.cpp

@@ -25,7 +25,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/compute_cna_atom.cpp

@@ -29,7 +29,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/compute_count_type.cpp

@@ -14,12 +14,12 @@
 #include "compute_count_type.h"
 
 #include "atom.h"
-#include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "group.h"
 #include "update.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 enum { ATOM, BOND, ANGLE, DIHEDRAL, IMPROPER };

src/compute_dipole_chunk.h

@@ -23,7 +23,6 @@ ComputeStyle(dipole/chunk,ComputeDipoleChunk);
 #include "compute_chunk.h"
 
 namespace LAMMPS_NS {
-class Fix;
 
 class ComputeDipoleChunk : public ComputeChunk {
  public:
@@ -43,8 +42,6 @@ class ComputeDipoleChunk : public ComputeChunk {
 
   void allocate() override;
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif

src/compute_erotate_sphere_atom.cpp

@@ -12,28 +12,25 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_erotate_sphere_atom.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
-static constexpr double INERTIA = 0.4;          // moment of inertia prefactor for sphere
+static constexpr double INERTIA = 0.4;    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
-ComputeErotateSphereAtom::
+ComputeErotateSphereAtom::ComputeErotateSphereAtom(LAMMPS *lmp, int narg, char **arg) :
-ComputeErotateSphereAtom(LAMMPS *lmp, int narg, char **arg) :
+    Compute(lmp, narg, arg), erot(nullptr)
-  Compute(lmp, narg, arg),
-  erot(nullptr)
 {
-  if (narg != 3)
+  if (narg != 3) error->all(FLERR, "Illegal compute erotate/sphere//atom command");
-    error->all(FLERR,"Illegal compute erotate/sphere//atom command");
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -41,9 +38,9 @@ ComputeErotateSphereAtom(LAMMPS *lmp, int narg, char **arg) :
   // error check
 
   if (!atom->omega_flag)
-    error->all(FLERR,"Compute erotate/sphere/atom requires atom attribute omega");
+    error->all(FLERR, "Compute erotate/sphere/atom requires atom attribute omega");
   if (!atom->radius_flag)
-    error->all(FLERR,"Compute erotate/sphere/atom requires atom attribute radius");
+    error->all(FLERR, "Compute erotate/sphere/atom requires atom attribute radius");
 
   nmax = 0;
 }
@@ -76,7 +73,7 @@ void ComputeErotateSphereAtom::compute_peratom()
   if (atom->nmax > nmax) {
     memory->destroy(erot);
     nmax = atom->nmax;
-    memory->create(erot,nmax,"erotate/sphere/atom:erot");
+    memory->create(erot, nmax, "erotate/sphere/atom:erot");
     vector_atom = erot;
   }
 
@@ -91,10 +88,12 @@ void ComputeErotateSphereAtom::compute_peratom()
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
-      erot[i] = (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
+      erot[i] =
-                 omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i];
+          (omega[i][0] * omega[i][0] + omega[i][1] * omega[i][1] + omega[i][2] * omega[i][2]) *
+          radius[i] * radius[i] * rmass[i];
       erot[i] *= pfactor;
-    } else erot[i] = 0.0;
+    } else
+      erot[i] = 0.0;
   }
 }
 
@@ -104,6 +103,6 @@ void ComputeErotateSphereAtom::compute_peratom()
 
 double ComputeErotateSphereAtom::memory_usage()
 {
-  double bytes = (double)nmax * sizeof(double);
+  double bytes = (double) nmax * sizeof(double);
   return bytes;
 }

src/compute_ke_atom.cpp

@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_ke_atom.h"
+
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
@@ -19,7 +20,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "update.h"
-#include <cstring>
 
 using namespace LAMMPS_NS;
 

src/dihedral_write.cpp

@@ -25,7 +25,6 @@
 #include "error.h"
 #include "force.h"
 #include "input.h"
-#include "lammps.h"
 #include "math_const.h"
 #include "update.h"
 

src/dump_grid.cpp

@@ -23,7 +23,6 @@
 #include "grid3d.h"
 #include "memory.h"
 #include "modify.h"
-#include "region.h"
 #include "update.h"
 
 #include <cstring>

src/fix_deform.cpp

@@ -36,7 +36,6 @@
 #include <cstring>
 #include <unordered_map>
 #include <unordered_set>
-#include <vector>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

src/fix_enforce2d.cpp

@@ -17,7 +17,6 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
-#include "modify.h"
 #include "respa.h"
 #include "update.h"
 

src/fix_pair.cpp

@@ -23,6 +23,8 @@
 #include "update.h"
 #include "fmt/format.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/fix_press_langevin.cpp

@@ -24,7 +24,6 @@
 #include "error.h"
 #include "fix_deform.h"
 #include "force.h"
-#include "group.h"
 #include "irregular.h"
 #include "kspace.h"
 #include "modify.h"

src/fix_vector.cpp

@@ -22,6 +22,8 @@
 #include "update.h"
 #include "variable.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 

src/fix_wall_lj126.cpp

@@ -17,8 +17,6 @@
 #include "error.h"
 #include "math_special.h"
 
-#include <cmath>
-
 using namespace LAMMPS_NS;
 using MathSpecial::powint;
 

src/fix_wall_lj93.cpp

@@ -17,8 +17,6 @@
 #include "error.h"
 #include "math_special.h"
 
-#include <cmath>
-
 using namespace LAMMPS_NS;
 using MathSpecial::powint;
 

src/grid2d.cpp

@@ -23,6 +23,8 @@
 #include "memory.h"
 #include "pair.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 static constexpr int DELTA = 16;

src/grid3d.cpp

@@ -24,6 +24,8 @@
 #include "math_extra.h"
 #include "memory.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 static constexpr int DELTA = 16;

src/integrate.h

@@ -15,9 +15,9 @@
 #define LMP_INTEGRATE_H
 
 #include "pointers.h"
-#include "compute.h"
 
 namespace LAMMPS_NS {
+class Compute;
 
 class Integrate : protected Pointers {
  public:

src/lammps.cpp

@@ -66,7 +66,6 @@
 
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
-#include "lmpfftsettings.h"
 
 #if defined(LAMMPS_UPDATE)
 #define UPDATE_STRING " - " LAMMPS_UPDATE

src/min.h

@@ -15,9 +15,9 @@
 #define LMP_MIN_H
 
 #include "pointers.h"    // IWYU pragma: export
-#include "compute.h"
 
 namespace LAMMPS_NS {
+class Compute;
 
 class Min : protected Pointers {
  public:
@@ -116,7 +116,7 @@ class Min : protected Pointers {
   int narray;                         // # of arrays stored by fix_minimize
   class FixMinimize *fix_minimize;    // fix that stores auxiliary data
 
-  class Compute *pe_compute;    // compute for potential energy
+  Compute *pe_compute;    // compute for potential energy
   double ecurrent;              // current potential energy
 
   bigint ndoftotal;    // total dof for entire problem

src/npair_bin.cpp

@@ -23,6 +23,8 @@
 #include "neigh_list.h"
 #include "neighbor.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace NeighConst;