apply clang-format to all headers with some exceptions

src/ASPHERE/compute_erotate_asphere.h

@@ -37,7 +37,7 @@ class ComputeERotateAsphere : public Compute {
   class AtomVecTri *avec_tri;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/compute_temp_asphere.h

@@ -48,7 +48,7 @@ class ComputeTempAsphere : public Compute {
   void dof_compute();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_nh_asphere.h

@@ -33,7 +33,7 @@ class FixNHAsphere : public FixNH {
   void nh_v_temp();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 

src/ASPHERE/fix_nph_asphere.h

@@ -30,7 +30,7 @@ class FixNPHAsphere : public FixNHAsphere {
   ~FixNPHAsphere() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_npt_asphere.h

@@ -30,7 +30,7 @@ class FixNPTAsphere : public FixNHAsphere {
   ~FixNPTAsphere() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_nve_asphere.h

@@ -36,7 +36,7 @@ class FixNVEAsphere : public FixNVE {
   class AtomVecEllipsoid *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/ASPHERE/fix_nve_asphere_noforce.h

@@ -35,7 +35,7 @@ class FixNVEAsphereNoforce : public FixNVENoforce {
   class AtomVecEllipsoid *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_nve_line.h

@@ -38,7 +38,7 @@ class FixNVELine : public FixNVE {
   class AtomVecLine *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_nve_tri.h

@@ -38,7 +38,7 @@ class FixNVETri : public FixNVE {
   class AtomVecTri *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/fix_nvt_asphere.h

@@ -30,7 +30,7 @@ class FixNVTAsphere : public FixNHAsphere {
   ~FixNVTAsphere() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/pair_gayberne.h

@@ -60,19 +60,16 @@ class PairGayBerne : public Pair {
   class AtomVecEllipsoid *avec;
 
   void allocate();
-  double gayberne_analytic(const int i, const int j, double a1[3][3],
+  double gayberne_analytic(const int i, const int j, double a1[3][3], double a2[3][3],
-                           double a2[3][3], double b1[3][3], double b2[3][3],
+                           double b1[3][3], double b2[3][3], double g1[3][3], double g2[3][3],
-                           double g1[3][3], double g2[3][3], double *r12,
+                           double *r12, const double rsq, double *fforce, double *ttor,
-                           const double rsq, double *fforce, double *ttor,
                            double *rtor);
-  double gayberne_lj(const int i, const int j, double a1[3][3],
+  double gayberne_lj(const int i, const int j, double a1[3][3], double b1[3][3], double g1[3][3],
-                     double b1[3][3],double g1[3][3],double *r12,
+                     double *r12, const double rsq, double *fforce, double *ttor);
-                     const double rsq, double *fforce, double *ttor);
+  void compute_eta_torque(double m[3][3], double m2[3][3], double *s, double ans[3][3]);
-  void compute_eta_torque(double m[3][3], double m2[3][3],
-                          double *s, double ans[3][3]);
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/ASPHERE/pair_line_lj.h

@@ -58,7 +58,7 @@ class PairLineLJ : public Pair {
   void discretize(int, double);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/ASPHERE/pair_resquared.h

@@ -77,14 +77,11 @@ class PairRESquared : public Pair {
 
   void precompute_i(const int i, RE2Vars &ws);
   double det_prime(const double m[3][3], const double m2[3][3]);
-  double resquared_analytic(const int i, const int j,
+  double resquared_analytic(const int i, const int j, const RE2Vars &wi, const RE2Vars &wj,
-                            const RE2Vars &wi, const RE2Vars &wj,
+                            const double *r, const double rsq, double *fforce, double *ttor,
-                            const double *r, const double rsq,
-                            double *fforce, double *ttor,
                             double *rtor);
-  double resquared_lj(const int i, const int j, const RE2Vars &wi,
+  double resquared_lj(const int i, const int j, const RE2Vars &wi, const double *r,
-                      const double *r, const double rsq, double *fforce,
+                      const double rsq, double *fforce, double *ttor, bool calc_torque);
-                      double *ttor, bool calc_torque);
 
   double cr60;        // 60^1/3
   double b_alpha;     // 45/56
@@ -92,7 +89,7 @@ class PairRESquared : public Pair {
   double solv_f_r;    // 3.0/(4.0*PI*2025)
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/ASPHERE/pair_tri_lj.h

@@ -56,7 +56,7 @@ class PairTriLJ : public Pair {
   void discretize(int, double, double *, double *, double *);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/body_nparticle.h

@@ -20,8 +20,8 @@ BodyStyle(nparticle,BodyNparticle);
 #ifndef LMP_BODY_NPARTICLE_H
 #define LMP_BODY_NPARTICLE_H
 
-#include "body.h"
 #include "atom_vec_body.h"
+#include "body.h"
 
 namespace LAMMPS_NS {
 
@@ -49,7 +49,7 @@ class BodyNparticle : public Body {
   double **imdata;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/body_rounded_polygon.h

@@ -20,8 +20,8 @@ BodyStyle(rounded/polygon,BodyRoundedPolygon);
 #ifndef LMP_BODY_ROUNDED_POLYGON_H
 #define LMP_BODY_ROUNDED_POLYGON_H
 
-#include "body.h"
 #include "atom_vec_body.h"
+#include "body.h"
 
 namespace LAMMPS_NS {
 
@@ -53,7 +53,7 @@ class BodyRoundedPolygon : public Body {
   double **imdata;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/body_rounded_polyhedron.h

@@ -20,8 +20,8 @@ BodyStyle(rounded/polyhedron,BodyRoundedPolyhedron);
 #ifndef LMP_BODY_ROUNDED_POLYHEDRON_H
 #define LMP_BODY_ROUNDED_POLYHEDRON_H
 
-#include "body.h"
 #include "atom_vec_body.h"
+#include "body.h"
 
 namespace LAMMPS_NS {
 
@@ -55,7 +55,7 @@ class BodyRoundedPolyhedron : public Body {
   double **imdata;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/compute_body_local.h

@@ -45,7 +45,7 @@ class ComputeBodyLocal : public Compute {
   void reallocate(int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/compute_temp_body.h

@@ -46,7 +46,7 @@ class ComputeTempBody : public Compute {
   void dof_compute();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/fix_nh_body.h

@@ -33,7 +33,7 @@ class FixNHBody : public FixNH {
   void nh_v_temp();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 

src/BODY/fix_nph_body.h

@@ -30,7 +30,7 @@ class FixNPHBody : public FixNHBody {
   ~FixNPHBody() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/fix_npt_body.h

@@ -30,7 +30,7 @@ class FixNPTBody : public FixNHBody {
   ~FixNPTBody() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/fix_nve_body.h

@@ -36,7 +36,7 @@ class FixNVEBody : public FixNVE {
   class AtomVecBody *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/BODY/fix_nvt_body.h

@@ -30,7 +30,7 @@ class FixNVTBody : public FixNHBody {
   ~FixNVTBody() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/fix_wall_body_polygon.h

@@ -75,26 +75,21 @@ class FixWallBodyPolygon : public Fix {
 
   void body2space(int);
 
-  int vertex_against_wall(int ibody, double wall_pos, double** x,
+  int vertex_against_wall(int ibody, double wall_pos, double **x, double **f, double **torque,
-                          double** f, double** torque, int side,
+                          int side, Contact *contact_list, int &num_contacts, double *facc);
-                          Contact* contact_list, int &num_contacts,
-                          double* facc);
 
-  int compute_distance_to_wall(double* x0, double rradi, double wall_pos,
+  int compute_distance_to_wall(double *x0, double rradi, double wall_pos, int side, double &d,
-                               int side, double &d, double hi[3], int &contact);
+                               double hi[3], int &contact);
   double contact_separation(const Contact &c1, const Contact &c2);
-  void contact_forces(Contact& contact, double j_a, double** x,
+  void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom,
-                      double** v, double** angmom, double** f, double** torque,
+                      double **f, double **torque, double *vwall, double *facc);
-                      double* vwall, double* facc);
+  void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque);
-  void sum_torque(double* xm, double *x, double fx,
+  void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia,
-                  double fy, double fz, double* torque);
+                      double *quat, double *vi);
-  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
-                      double *inertia, double *quat, double* vi);
   void distance(const double *x2, const double *x1, double &r);
-
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/fix_wall_body_polyhedron.h

@@ -80,33 +80,27 @@ class FixWallBodyPolyhedron : public Fix {
 
   void body2space(int);
 
-  int edge_against_wall(int ibody, double wall_pos, int side, double* vwall,
+  int edge_against_wall(int ibody, double wall_pos, int side, double *vwall, double **x, double **f,
-     double** x, double** f, double** torque, Contact* contact_list,
+                        double **torque, Contact *contact_list, int &num_contacts, double *facc);
-     int &num_contacts, double* facc);
+  int sphere_against_wall(int i, double wall_pos, int side, double *vwall, double **x, double **v,
-  int sphere_against_wall(int i, double wall_pos, int side, double* vwall,
+                          double **f, double **angmom, double **torque);
-     double** x, double** v, double** f, double** angmom, double** torque);
 
-  int compute_distance_to_wall(int ibody, int edge_index, double *xmi,
+  int compute_distance_to_wall(int ibody, int edge_index, double *xmi, double rounded_radius_i,
-                               double rounded_radius_i, double wall_pos, int side,
+                               double wall_pos, int side, double *vwall, int &contact);
-                               double* vwall, int &contact);
   double contact_separation(const Contact &c1, const Contact &c2);
-  void contact_forces(int ibody, double j_a, double *xi, double *xj,
+  void contact_forces(int ibody, double j_a, double *xi, double *xj, double delx, double dely,
-                      double delx, double dely, double delz,
+                      double delz, double fx, double fy, double fz, double **x, double **v,
-                      double fx, double fy, double fz, double** x, double** v,
                       double **angmom, double **f, double **torque, double *vwall);
 
-  void contact_forces(Contact& contact, double j_a, double** x,
+  void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom,
-                      double** v, double** angmom, double** f, double** torque,
+                      double **f, double **torque, double *vwall, double *facc);
-                      double* vwall, double* facc);
+  void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque);
-  void sum_torque(double* xm, double *x, double fx,
+  void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia,
-                  double fy, double fz, double* torque);
+                      double *quat, double *vi);
-  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
-                      double *inertia, double *quat, double* vi);
   void distance(const double *x2, const double *x1, double &r);
-
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/pair_body_nparticle.h

@@ -54,7 +54,7 @@ class PairBodyNparticle : public Pair {
   void body2space(int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/pair_body_rounded_polygon.h

@@ -77,39 +77,34 @@ class PairBodyRoundedPolygon : public Pair {
   void body2space(int);
 
   // sphere-sphere interaction
-  void sphere_against_sphere(int i, int j, double delx, double dely, double delz,
+  void sphere_against_sphere(int i, int j, double delx, double dely, double delz, double rsq,
-                             double rsq, double k_n, double k_na,
+                             double k_n, double k_na, double **x, double **v, double **f,
-                             double** x, double** v, double** f, int evflag);
+                             int evflag);
   // vertex-edge interaction
-  int vertex_against_edge(int i, int j, double k_n, double k_na,
+  int vertex_against_edge(int i, int j, double k_n, double k_na, double **x, double **f,
-                          double** x, double** f, double** torque,
+                          double **torque, tagint *tag, Contact *contact_list, int &num_contacts,
-                          tagint* tag, Contact* contact_list,
+                          double &evdwl, double *facc);
-                          int &num_contacts, double &evdwl, double* facc);
   // compute distance between a point and an edge from another body
-  int compute_distance_to_vertex(int ibody, int edge_index, double* xmi,
+  int compute_distance_to_vertex(int ibody, int edge_index, double *xmi, double rounded_radius,
-                                 double rounded_radius, double* x0,
+                                 double *x0, double x0_rounded_radius, double cut_inner, double &d,
-                                 double x0_rounded_radius, double cut_inner,
+                                 double hi[3], double &t, int &contact);
-                                 double &d, double hi[3], double &t,
-                                 int &contact);
   // compute contact forces if contact points are detected
-  void contact_forces(Contact& contact, double j_a,
+  void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom,
-                      double** x, double** v, double** angmom, double** f,
+                      double **f, double **torque, double &evdwl, double *facc);
-                      double** torque, double &evdwl, double* facc);
 
   // compute the separation between two contacts
   double contact_separation(const Contact &c1, const Contact &c2);
 
   // accumulate torque to a body given a force at a given point
-  void sum_torque(double* xm, double *x, double fx,
+  void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque);
-                  double fy, double fz, double* torque);
   // helper functions
   int opposite_sides(double *x1, double *x2, double *a, double *b);
-  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
+  void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia,
-                      double *inertia, double *quat, double* vi);
+                      double *quat, double *vi);
   inline void distance(const double *x2, const double *x1, double &r);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/BODY/pair_body_rounded_polyhedron.h

@@ -34,8 +34,7 @@ class PairBodyRoundedPolyhedron : public Pair {
   void init_style();
   double init_one(int, int);
 
-  virtual void kernel_force(double R, int itype, int jtype,
+  virtual void kernel_force(double R, int itype, int jtype, double &energy, double &fpair);
-    double& energy, double& fpair);
 
   struct Contact {
     int ibody, jbody;     // body (i.e. atom) indices (not tags)
@@ -88,57 +87,46 @@ class PairBodyRoundedPolyhedron : public Pair {
   void body2space(int);
 
   // sphere-sphere interaction
-  void sphere_against_sphere(int ibody, int jbody, int itype, int jtype,
+  void sphere_against_sphere(int ibody, int jbody, int itype, int jtype, double delx, double dely,
-                             double delx, double dely, double delz, double rsq,
+                             double delz, double rsq, double **v, double **f, int evflag);
-                             double** v, double** f, int evflag);
   // sphere-edge interaction
-  void sphere_against_edge(int ibody, int jbody, int itype, int jtype,
+  void sphere_against_edge(int ibody, int jbody, int itype, int jtype, double **x, double **v,
-                           double** x, double** v, double** f, double** torque,
+                           double **f, double **torque, double **angmom, int evflag);
-                           double** angmom, int evflag);
   // sphere-face interaction
-  void sphere_against_face(int ibody, int jbody, int itype, int jtype,
+  void sphere_against_face(int ibody, int jbody, int itype, int jtype, double **x, double **v,
-                           double** x, double** v, double** f, double** torque,
+                           double **f, double **torque, double **angmom, int evflag);
-                           double** angmom, int evflag);
   // edge-edge interactions
-  int edge_against_edge(int ibody, int jbody, int itype, int jtype,
+  int edge_against_edge(int ibody, int jbody, int itype, int jtype, double **x,
-                        double** x,Contact* contact_list, int &num_contacts,
+                        Contact *contact_list, int &num_contacts, double &evdwl, double *facc);
-                        double &evdwl, double* facc);
   // edge-face interactions
-  int edge_against_face(int ibody, int jbody, int itype, int jtype,
+  int edge_against_face(int ibody, int jbody, int itype, int jtype, double **x,
-                        double** x, Contact* contact_list, int &num_contacts,
+                        Contact *contact_list, int &num_contacts, double &evdwl, double *facc);
-                        double &evdwl, double* facc);
 
   // a face vs. a single edge
-  int interaction_face_to_edge(int ibody, int face_index, double* xmi,
+  int interaction_face_to_edge(int ibody, int face_index, double *xmi, double rounded_radius_i,
-                               double rounded_radius_i, int jbody, int edge_index,
+                               int jbody, int edge_index, double *xmj, double rounded_radius_j,
-                               double* xmj, double rounded_radius_j,
+                               int itype, int jtype, double cut_inner, Contact *contact_list,
-                               int itype, int jtype, double cut_inner,
+                               int &num_contacts, double &energy, double *facc);
-                               Contact* contact_list, int &num_contacts,
-                               double& energy, double* facc);
   // an edge vs. an edge from another body
-  int interaction_edge_to_edge(int ibody, int edge_index_i, double* xmi,
+  int interaction_edge_to_edge(int ibody, int edge_index_i, double *xmi, double rounded_radius_i,
-                               double rounded_radius_i, int jbody, int edge_index_j,
+                               int jbody, int edge_index_j, double *xmj, double rounded_radius_j,
-                               double* xmj, double rounded_radius_j,
+                               int itype, int jtype, double cut_inner, Contact *contact_list,
-                               int itype, int jtype, double cut_inner,
+                               int &num_contacts, double &energy, double *facc);
-                               Contact* contact_list, int &num_contacts,
-                               double& energy, double* facc);
 
   // compute contact forces if contact points are detected
-  void contact_forces(int ibody, int jbody, double *xi, double *xj,
+  void contact_forces(int ibody, int jbody, double *xi, double *xj, double delx, double dely,
-    double delx, double dely, double delz, double fx, double fy, double fz,
+                      double delz, double fx, double fy, double fz, double **x, double **v,
-    double** x, double** v, double** angmom, double** f, double** torque,
+                      double **angmom, double **f, double **torque, double *facc);
-    double* facc);
 
   // compute force and torque between two bodies given a pair of interacting points
-  void pair_force_and_torque(int ibody, int jbody, double* pi, double* pj,
+  void pair_force_and_torque(int ibody, int jbody, double *pi, double *pj, double r,
-                             double r, double contact_dist, int itype, int jtype,
+                             double contact_dist, int itype, int jtype, double **x, double **v,
-                             double** x, double** v, double** f, double** torque,
+                             double **f, double **torque, double **angmom, int jflag,
-                             double** angmom, int jflag, double& energy, double* facc);
+                             double &energy, double *facc);
 
   // rescale the cohesive forces if a contact area is detected
-  void rescale_cohesive_forces(double** x, double** f, double** torque,
+  void rescale_cohesive_forces(double **x, double **f, double **torque, Contact *contact_list,
-                               Contact* contact_list, int &num_contacts,
+                               int &num_contacts, int itype, int jtype, double *facc);
-                               int itype, int jtype, double* facc);
 
   // compute the separation between two contacts
   double contact_separation(const Contact &c1, const Contact &c2);
@@ -150,29 +138,27 @@ class PairBodyRoundedPolyhedron : public Pair {
   void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque);
 
   // find the intersection point (if any) between an edge and a face
-  int edge_face_intersect(double* x1, double* x2, double* x3, double* a, double* b,
+  int edge_face_intersect(double *x1, double *x2, double *x3, double *a, double *b, double *hi1,
-                          double* hi1, double* hi2, double& d1, double& d2,
+                          double *hi2, double &d1, double &d2, int &inside_a, int &inside_b);
-                          int& inside_a, int& inside_b);
   // helper functions
   int opposite_sides(double *n, double *x0, double *a, double *b);
-  void project_pt_plane(const double* q, const double* p,
+  void project_pt_plane(const double *q, const double *p, const double *n, double *q_proj,
-                        const double* n, double* q_proj, double &d);
+                        double &d);
-  void project_pt_plane(const double* q, const double* x1, const double* x2,
+  void project_pt_plane(const double *q, const double *x1, const double *x2, const double *x3,
-                        const double* x3, double* q_proj, double &d, int& inside);
+                        double *q_proj, double &d, int &inside);
-  void project_pt_line(const double* q, const double* xi1, const double* xi2,
+  void project_pt_line(const double *q, const double *xi1, const double *xi2, double *h, double &d,
-                          double* h, double& d, double& t);
+                       double &t);
-  void inside_polygon(int ibody, int face_index, double* xmi,
+  void inside_polygon(int ibody, int face_index, double *xmi, const double *q1, const double *q2,
-                     const double* q1, const double* q2, int& inside1, int& inside2);
+                      int &inside1, int &inside2);
 
-  void distance_bt_edges(const double* x1, const double* x2,
+  void distance_bt_edges(const double *x1, const double *x2, const double *x3, const double *x4,
-                      const double* x3, const double* x4,
                          double *h1, double *h2, double &t1, double &t2, double &r);
-  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
+  void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia,
-                      double *inertia, double *quat, double* vi);
+                      double *quat, double *vi);
   void sanity_check();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/angle_class2.h

@@ -45,7 +45,7 @@ class AngleClass2 : public Angle {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/bond_class2.h

@@ -43,7 +43,7 @@ class BondClass2 : public Bond {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/dihedral_class2.h

@@ -50,7 +50,7 @@ class DihedralClass2 : public Dihedral {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/improper_class2.h

@@ -45,7 +45,7 @@ class ImproperClass2 : public Improper {
   double dot(double *, double *);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/pair_lj_class2.h

@@ -54,7 +54,7 @@ class PairLJClass2 : public Pair {
   virtual void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/pair_lj_class2_coul_cut.h

@@ -52,7 +52,7 @@ class PairLJClass2CoulCut : public Pair {
   virtual void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CLASS2/pair_lj_class2_coul_long.h

@@ -58,7 +58,7 @@ class PairLJClass2CoulLong : public Pair {
   virtual void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/fix_wall_colloid.h

@@ -35,7 +35,7 @@ class FixWallColloid : public FixWall {
   double coeff1[6], coeff2[6], coeff3[6], coeff4[6];
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_brownian.h

@@ -58,7 +58,7 @@ class PairBrownian : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_brownian_poly.h

@@ -33,7 +33,7 @@ class PairBrownianPoly : public PairBrownian {
   void init_style();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_colloid.h

@@ -53,7 +53,7 @@ class PairColloid : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_lubricate.h

@@ -59,7 +59,7 @@ class PairLubricate : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_lubricateU.h

@@ -74,7 +74,7 @@ class PairLubricateU : public Pair {
   double dot_vec_vec(int, double *, double *);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_lubricateU_poly.h

@@ -43,7 +43,7 @@ class PairLubricateUPoly : public PairLubricateU {
   void compute_Fh(double **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_lubricate_poly.h

@@ -32,7 +32,7 @@ class PairLubricatePoly : public PairLubricate {
   void init_style();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COLLOID/pair_yukawa_colloid.h

@@ -34,7 +34,7 @@ class PairYukawaColloid : public PairYukawa {
   double single(int, int, int, int, double, double, double, double &);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_atom_gz.h

@@ -41,7 +41,7 @@ class DumpAtomGZ : public DumpAtom {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_atom_zstd.h

@@ -47,7 +47,7 @@ class DumpAtomZstd : public DumpAtom {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_cfg_gz.h

@@ -41,7 +41,7 @@ class DumpCFGGZ : public DumpCFG {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_cfg_zstd.h

@@ -46,7 +46,7 @@ class DumpCFGZstd : public DumpCFG {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_custom_gz.h

@@ -41,7 +41,7 @@ class DumpCustomGZ : public DumpCustom {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_custom_zstd.h

@@ -48,7 +48,7 @@ class DumpCustomZstd : public DumpCustom {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_local_gz.h

@@ -41,7 +41,7 @@ class DumpLocalGZ : public DumpLocal {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_local_zstd.h

@@ -47,7 +47,7 @@ class DumpLocalZstd : public DumpLocal {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_xyz_gz.h

@@ -41,7 +41,7 @@ class DumpXYZGZ : public DumpXYZ {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/dump_xyz_zstd.h

@@ -47,7 +47,7 @@ class DumpXYZZstd : public DumpXYZ {
   virtual int modify_param(int, char **);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/COMPRESS/gz_file_writer.h

@@ -41,6 +41,6 @@ public:
 
   void setCompressionLevel(int level);
 };
-}
+}    // namespace LAMMPS_NS
 
 #endif

src/COMPRESS/zstd_file_writer.h

@@ -35,6 +35,7 @@ class ZstdFileWriter : public FileWriter {
   FILE *fp;
   char *out_buffer;
   size_t out_buffer_size;
+
  public:
   ZstdFileWriter();
   virtual ~ZstdFileWriter();
@@ -47,7 +48,7 @@ public:
   void setCompressionLevel(int level);
   void setChecksum(bool enabled);
 };
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/compute_temp_cs.h

@@ -60,7 +60,7 @@ class ComputeTempCS : public Compute {
   void vcm_pairs();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_born_coul_dsf_cs.h

@@ -30,7 +30,7 @@ class PairBornCoulDSFCS : public PairBornCoulDSF {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_born_coul_long_cs.h

@@ -30,7 +30,7 @@ class PairBornCoulLongCS : public PairBornCoulLong {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_born_coul_wolf_cs.h

@@ -30,7 +30,7 @@ class PairBornCoulWolfCS : public PairBornCoulWolf {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_buck_coul_long_cs.h

@@ -30,7 +30,7 @@ class PairBuckCoulLongCS : public PairBuckCoulLong {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_coul_long_cs.h

@@ -30,7 +30,7 @@ class PairCoulLongCS : public PairCoulLong {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_coul_wolf_cs.h

@@ -30,7 +30,7 @@ class PairCoulWolfCS : public PairCoulWolf {
   virtual void compute(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif /* LMP_PAIR_COUL_WOLF_CS_H_ */

src/CORESHELL/pair_lj_class2_coul_long_cs.h

@@ -34,7 +34,7 @@ class PairLJClass2CoulLongCS : public PairLJClass2CoulLong {
   void compute_outer(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/CORESHELL/pair_lj_cut_coul_long_cs.h

@@ -34,7 +34,7 @@ class PairLJCutCoulLongCS : public PairLJCutCoulLong {
   virtual void compute_outer(int, int);
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/DIPOLE/atom_vec_dipole.h

@@ -35,7 +35,7 @@ class AtomVecDipole : public AtomVec {
   double **mu;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/DIPOLE/pair_lj_cut_dipole_cut.h

@@ -48,7 +48,7 @@ class PairLJCutDipoleCut : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/DIPOLE/pair_lj_cut_dipole_long.h

@@ -54,7 +54,7 @@ class PairLJCutDipoleLong : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/DIPOLE/pair_lj_long_dipole_long.h

@@ -56,7 +56,7 @@ class PairLJLongDipoleLong : public Pair {
   void allocate();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/fix_gpu.h

@@ -37,8 +37,8 @@ class FixGPU : public Fix {
   void post_force_respa(int, int, int);
   double memory_usage();
 
-  double binsize(const double subx, const double suby,
+  double binsize(const double subx, const double suby, const double subz, const int nlocal,
-                 const double subz, const int nlocal, const double cut);
+                 const double cut);
 
  private:
   int _gpu_mode;
@@ -47,7 +47,7 @@ class FixGPU : public Fix {
   double _binsize;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/fix_nh_gpu.h

@@ -42,7 +42,7 @@ class FixNHGPU : public FixNH {
   virtual void nh_v_temp();
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 

src/GPU/fix_npt_gpu.h

@@ -34,7 +34,7 @@ class FixNPTGPU : public FixNHGPU {
   ~FixNPTGPU() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/fix_nve_asphere_gpu.h

@@ -46,7 +46,7 @@ class FixNVEAsphereGPU : public FixNVE {
   class AtomVecEllipsoid *avec;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/fix_nve_gpu.h

@@ -44,7 +44,7 @@ class FixNVEGPU : public FixNVE {
   int _nlocal_max, _respa_on;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/fix_nvt_gpu.h

@@ -34,7 +34,7 @@ class FixNVTGPU : public FixNHGPU {
   ~FixNVTGPU() {}
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/gpu_extra.h

@@ -18,8 +18,8 @@
 #ifndef LMP_GPU_EXTRA_H
 #define LMP_GPU_EXTRA_H
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 // ---------------------- OPENMP PREPROCESSOR STUFF ------------------
 #if defined(_OPENMP)
@@ -46,61 +46,50 @@
 
 namespace GPU_EXTRA {
 
-  inline void check_flag(int error_flag, LAMMPS_NS::Error *error,
+inline void check_flag(int error_flag, LAMMPS_NS::Error *error, MPI_Comm &world)
-                         MPI_Comm &world) {
+{
   int all_success;
   MPI_Allreduce(&error_flag, &all_success, 1, MPI_INT, MPI_MIN, world);
   if (all_success != 0) {
     if (all_success == -1)
-        error->all(FLERR,
+      error->all(FLERR, "The package gpu command is required for gpu styles");
-                   "The package gpu command is required for gpu styles");
     else if (all_success == -2)
-        error->all(FLERR,
+      error->all(FLERR, "Could not find/initialize a specified accelerator device");
-                   "Could not find/initialize a specified accelerator device");
     else if (all_success == -3)
       error->all(FLERR, "Insufficient memory on accelerator");
     else if (all_success == -4)
       error->all(FLERR, "GPU library not compiled for this accelerator");
     else if (all_success == -5)
-        error->all(FLERR,
+      error->all(FLERR, "Double precision is not supported on this accelerator");
-                   "Double precision is not supported on this accelerator");
     else if (all_success == -6)
       error->all(FLERR, "Unable to initialize accelerator for use");
     else if (all_success == -7)
-        error->all(FLERR,
+      error->all(FLERR, "Accelerator sharing is not currently supported on system");
-                   "Accelerator sharing is not currently supported on system");
     else if (all_success == -8)
-        error->all(FLERR,
+      error->all(FLERR, "GPU particle split must be set to 1 for this pair style.");
-                   "GPU particle split must be set to 1 for this pair style.");
     else if (all_success == -9)
-        error->all(FLERR,
+      error->all(FLERR, "CPU neighbor lists must be used for ellipsoid/sphere mix.");
-                   "CPU neighbor lists must be used for ellipsoid/sphere mix.");
     else if (all_success == -10)
-        error->all(FLERR,
+      error->all(FLERR, "Invalid threads_per_atom specified.");
-                   "Invalid threads_per_atom specified.");
     else if (all_success == -11)
-        error->all(FLERR,
+      error->all(FLERR, "Invalid custom OpenCL parameter string.");
-                   "Invalid custom OpenCL parameter string.");
     else if (all_success == -12)
-        error->all(FLERR,
+      error->all(FLERR, "Invalid OpenCL platform ID.");
-                   "Invalid OpenCL platform ID.");
     else if (all_success == -13)
-        error->all(FLERR,
+      error->all(FLERR, "Invalid device configuration.");
-                   "Invalid device configuration.");
     else if (all_success == -15)
-        error->all(FLERR,
+      error->all(FLERR, "P3M built for FP64 and GPU device is FP32 only.");
-                   "P3M built for FP64 and GPU device is FP32 only.");
     else
       error->all(FLERR, "Unknown error in GPU library");
   }
 }
 
-  inline void gpu_ready(LAMMPS_NS::Modify *modify, LAMMPS_NS::Error *error) {
+inline void gpu_ready(LAMMPS_NS::Modify *modify, LAMMPS_NS::Error *error)
+{
   int ifix = modify->find_fix("package_gpu");
-    if (ifix < 0)
+  if (ifix < 0) error->all(FLERR, "The package gpu command is required for gpu styles");
-      error->all(FLERR,"The package gpu command is required for gpu styles");
-  }
 }
+}    // namespace GPU_EXTRA
 
 #endif
 

src/GPU/pair_beck_gpu.h

@@ -40,7 +40,7 @@ class PairBeckGPU : public PairBeck {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_born_coul_long_cs_gpu.h

@@ -40,7 +40,7 @@ class PairBornCoulLongCSGPU : public PairBornCoulLongCS {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_born_coul_long_gpu.h

@@ -40,7 +40,7 @@ class PairBornCoulLongGPU : public PairBornCoulLong {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_born_coul_wolf_cs_gpu.h

@@ -40,7 +40,7 @@ class PairBornCoulWolfCSGPU : public PairBornCoulWolfCS {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_born_coul_wolf_gpu.h

@@ -40,7 +40,7 @@ class PairBornCoulWolfGPU : public PairBornCoulWolf {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_born_gpu.h

@@ -41,7 +41,7 @@ class PairBornGPU : public PairBorn {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_buck_coul_cut_gpu.h

@@ -40,7 +40,7 @@ class PairBuckCoulCutGPU : public PairBuckCoulCut {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_buck_coul_long_gpu.h

@@ -40,7 +40,7 @@ class PairBuckCoulLongGPU : public PairBuckCoulLong {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_buck_gpu.h

@@ -41,7 +41,7 @@ class PairBuckGPU : public PairBuck {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_colloid_gpu.h

@@ -40,7 +40,7 @@ class PairColloidGPU : public PairColloid {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_coul_cut_gpu.h

@@ -41,7 +41,7 @@ class PairCoulCutGPU : public PairCoulCut {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_coul_debye_gpu.h

@@ -41,7 +41,7 @@ class PairCoulDebyeGPU : public PairCoulDebye {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_coul_dsf_gpu.h

@@ -40,7 +40,7 @@ class PairCoulDSFGPU : public PairCoulDSF {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_coul_long_cs_gpu.h

@@ -41,7 +41,7 @@ class PairCoulLongCSGPU : public PairCoulLongCS {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_coul_long_gpu.h

@@ -41,7 +41,7 @@ class PairCoulLongGPU : public PairCoulLong {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_dpd_gpu.h

@@ -40,7 +40,7 @@ class PairDPDGPU : public PairDPD {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_dpd_tstat_gpu.h

@@ -40,7 +40,7 @@ class PairDPDTstatGPU : public PairDPDTstat {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_eam_alloy_gpu.h

@@ -50,7 +50,7 @@ public:
   bool fp_single;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/pair_eam_fs_gpu.h

@@ -50,7 +50,7 @@ public:
   bool fp_single;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/pair_eam_gpu.h

@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 class PairEAMGPU : public PairEAM {
  public:
-
   PairEAMGPU(class LAMMPS *);
   virtual ~PairEAMGPU();
   void compute(int, int);
@@ -47,7 +46,7 @@ class PairEAMGPU : public PairEAM {
   bool fp_single;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif
 #endif

src/GPU/pair_gauss_gpu.h

@@ -41,7 +41,7 @@ class PairGaussGPU : public PairGauss {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_gayberne_gpu.h

@@ -42,7 +42,7 @@ class PairGayBerneGPU : public PairGayBerne {
   double **quat;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif
 

src/GPU/pair_lj96_cut_gpu.h

@@ -40,7 +40,7 @@ class PairLJ96CutGPU : public PairLJ96Cut {
   double cpu_time;
 };
 
-}
+}    // namespace LAMMPS_NS
 #endif
 #endif