whitespace fixes

doc/src/Developer_grid.rst

@@ -305,7 +305,7 @@ The *setup_grid()* method is called after the first constructor
 (above) to partition the grid across processors, which determines
 which grid cells each processor owns.  It also calculates how many
 ghost grid cells in each dimension and each direction each processor
-needs to store. 
+needs to store.
 
 Note that this method is NOT called if the second constructor above is
 used.  In that case, the caller assigns owned and ghost cells to each
@@ -528,7 +528,7 @@ The *ghost_adjacent()* method returns a 1 if every processor can
 perform the necessary owned/ghost communication with only its nearest
 neighbor processors (4 in 2d, 6 in 3d).  It returns a 0 if any
 processor's ghost cells extend further than nearest neighbor
-processors.  
+processors.
 
 This can be checked by callers who have the option to change the
 global grid size to insure more efficient nearest-neighbor-only

doc/src/Howto_grid.rst

@@ -50,7 +50,7 @@ grid <dump>` output files as input.
    Nov 2022) to add a section in the :doc:`Developer <Developer>`
    section of the manual with a detailed description of how to use
    these classes.
-        
+
 ----------
 
 These are the commands which currently define or use distributed

doc/src/compute_temp.rst

@@ -104,9 +104,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/partial <compute_temp_partial>`, :doc:`compute
-     temp/region <compute_temp_region>`, :doc:`compute pressure
-     <compute_pressure>`
+:doc:`compute temp/partial <compute_temp_partial>`,
+:doc:`compute temp/region <compute_temp_region>`,
+:doc:`compute pressure <compute_pressure>`
 
 Default
 """""""

src/KSPACE/pppm.cpp

@@ -868,7 +868,7 @@ void PPPM::deallocate()
   memory->destroy(gc_buf2);
 
   memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out);
-  
+
   if (differentiation_flag == 1) {
     memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
     memory->destroy(sf_precoeff1);
@@ -882,7 +882,7 @@ void PPPM::deallocate()
     memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
     memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
   }
-  
+
   memory->destroy(density_fft);
   memory->destroy(greensfn);
   memory->destroy(work1);

src/KSPACE/pppm_dipole.cpp

@@ -205,7 +205,7 @@ void PPPMDipole::init()
     gc_dipole->set_stencil_atom(-nlower,nupper);
     gc_dipole->set_shift_atom(shiftatom_lo,shiftatom_hi);
     gc_dipole->set_zfactor(slab_volfactor);
-    
+
     gc_dipole->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                           nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
 
@@ -541,7 +541,7 @@ void PPPMDipole::allocate()
   gc_dipole->set_stencil_atom(-nlower,nupper);
   gc_dipole->set_shift_atom(shiftatom_lo,shiftatom_hi);
   gc_dipole->set_zfactor(slab_volfactor);
-    
+
   gc_dipole->setup_grid(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
                         nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
 

src/KSPACE/pppm_disp.cpp

@@ -409,7 +409,7 @@ void PPPMDisp::init()
 
   double acc;
   double acc_6,acc_real_6,acc_kspace_6;
-      
+
   int iteration = 0;
   if (function[0]) {
 
@@ -524,7 +524,7 @@ void PPPMDisp::init()
 
     final_accuracy_6(acc_6,acc_real_6,acc_kspace_6);
   }
-  
+
   // allocate K-space dependent memory
 
   allocate();
@@ -559,7 +559,7 @@ void PPPMDisp::init()
     int ngrid_max,nfft_both_max;
     MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
     MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
-    
+
     if (me == 0) {
       std::string mesg = fmt::format("  Coulomb G vector (1/distance)= {:.16g}\n",
                                      g_ewald);
@@ -576,14 +576,14 @@ void PPPMDisp::init()
       utils::logmesg(lmp,mesg);
     }
   }
-  
+
   // print dipserion stats
 
   if (function[1] + function[2] + function[3]) {
     int ngrid_6_max,nfft_both_6_max;
     MPI_Allreduce(&ngrid_6,&ngrid_6_max,1,MPI_INT,MPI_MAX,world);
     MPI_Allreduce(&nfft_both_6,&nfft_both_6_max,1,MPI_INT,MPI_MAX,world);
-  
+
     if (me == 0) {
       std::string mesg = fmt::format("  Dispersion G vector (1/distance)= "
                                    "{:.16}\n",g_ewald_6);

src/dump_grid.cpp

@@ -78,9 +78,9 @@ DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) :
   dimension = domain->dimension;
 
   // for 2d, set nzgrid = 1 for dump grid and grid/vtk files
-  
+
   if (dimension == 2) nzgrid = 1;
-  
+
   // computes and fixes which the dump accesses
 
   ncompute = 0;
@@ -661,11 +661,11 @@ int DumpGrid::parse_fields(int narg, char **arg)
 
     // arg is not a valid Grid reference
     // assume it's an additional dump grid option and return
-    
+
     if (iflag < 0) return iarg;
 
     // grid reference is to a compute or fix
-    
+
     if (iflag == ArgInfo::COMPUTE) {
       auto icompute = lmp->modify->get_compute_by_id(id);
       field2index[iarg] = add_compute(id,icompute);

src/dump_grid_vtk.cpp

@@ -79,7 +79,7 @@ void DumpGridVTK::write_header(bigint ndump)
   if (me) return;
 
   xyz_grid();
-  
+
   fprintf(fp,"<?xml version=\"1.0\"\?>\n");
   fprintf(fp,"<VTKFile type=\"RectilinearGrid\">\n");
   fprintf(fp,"<RectilinearGrid WholeExtent=\"0 %d 0 %d 0 %d\" "
@@ -90,7 +90,7 @@ void DumpGridVTK::write_header(bigint ndump)
   fprintf(fp,"<Coordinates>\n");
 
   // coords of center point of grid cells in each of xyz dimensions
-  
+
   fprintf(fp,"<DataArray type=\"Float32\" format=\"ascii\">\n");
   for (int i = 0; i <= nxgrid; i++)
     fprintf(fp,"%g ",xcoord[i]);
@@ -103,9 +103,9 @@ void DumpGridVTK::write_header(bigint ndump)
   for (int i = 0; i <= nzgrid; i++)
     fprintf(fp,"%g ",zcoord[i]);
   fprintf(fp,"\n</DataArray>\n");
-  
+
   fprintf(fp,"</Coordinates>\n");
-  
+
   fprintf(fp,"<CellData>\n");
   if (mode == SCALAR)
     fprintf(fp,"<DataArray type=\"Float32\" Name=\"Scalar\" format=\"ascii\">\n");
@@ -155,10 +155,10 @@ void DumpGridVTK::xyz_grid()
   double dx = domain->prd[0] / nxgrid;
   double dy = domain->prd[1] / nygrid;
   double dz = domain->prd[2] / nzgrid;
-  
+
   for (int ix = 0; ix <= nxgrid; ix++)
     xcoord[ix] = boxlo[0] + ix*dx;
-  
+
   for (int iy = 0; iy <= nygrid; iy++)
     ycoord[iy] = boxlo[1] + iy*dy;
 

src/dump_grid_vtk.h

@@ -32,7 +32,7 @@ class DumpGridVTK : public DumpGrid {
  protected:
   int mode;
   double *xcoord,*ycoord,*zcoord;
-  
+
   // methods
 
   void init_style() override;

src/dump_image.cpp

@@ -126,7 +126,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   gridflag = NO;
   lineflag = triflag = bodyflag = fixflag = NO;
   id_grid_compute = id_grid_fix = nullptr;
-  
+
   if (atom->nbondtypes == 0) bondflag = NO;
   else {
     bondflag = YES;
@@ -490,7 +490,7 @@ void DumpImage::init_style()
         error->all(FLERR,"Dump image and grid fix not computed at compatible times");
     }
   }
-  
+
   // check image variables
 
   if (thetastr) {
@@ -625,7 +625,7 @@ void DumpImage::write()
 
   // pack grid gbuf with grid cell values
   // ngrid = # of grid cells this proc owns
-  
+
   if (gridflag) {
     if (domain->dimension == 2) {
       if (grid_compute)
@@ -700,7 +700,7 @@ void DumpImage::write()
           for (int ix = nxlo_in; ix <= nxhi_in; ix++)
             gbuf[n++] = array2d[iy][ix][index];
       }
-      
+
     } else if (domain->dimension == 3) {
       if (grid_index == 0) {
         double ***vec3d;
@@ -715,7 +715,7 @@ void DumpImage::write()
           for (int iy = nylo_in; iy <= nyhi_in; iy++)
             for (int ix = nxlo_in; ix <= nxhi_in; ix++)
               gbuf[n++] = vec3d[iz][iy][ix];
-        
+
         }
     } else {
       double ****array3d;
@@ -919,7 +919,7 @@ void DumpImage::create_image()
   // 2 triangles for 2d rectangle, 12 triangles for 3d cube surface
   // grid_cell_corners_2d/3d calculates orthogonal vs triclinic corner pts
   // for 3d, outward normals on all 6 faces
-  
+
   if (gridflag) {
     int n = 0;
     if (domain->dimension == 2) {
@@ -1358,7 +1358,7 @@ void DumpImage::grid_cell_corners_2d(int ix, int iy)
 {
   double *boxlo = domain->boxlo;
   double *prd = domain->prd;
-  
+
   if (!domain->triclinic) {
     double xdelta = prd[0] / nxgrid;
     double ydelta = prd[1] / nygrid;
@@ -1389,12 +1389,12 @@ void DumpImage::grid_cell_corners_2d(int ix, int iy)
 }
 
 /* ---------------------------------------------------------------------- */
-  
+
 void DumpImage::grid_cell_corners_3d(int ix, int iy, int iz)
 {
   double *boxlo = domain->boxlo;
   double *prd = domain->prd;
-  
+
   if (!domain->triclinic) {
     double xdelta = prd[0] / nxgrid;
     double ydelta = prd[1] / nygrid;

src/dump_image.h

@@ -91,7 +91,7 @@ class DumpImage : public DumpCustom {
   double *gbuf;
   int ngrid,maxgrid;
   double gcorners[8][3];
-  
+
   class AtomVecLine *avec_line;    // ptrs to atom style (sub)classes
   class AtomVecTri *avec_tri;
   class AtomVecBody *avec_body;

src/fix_ave_grid.cpp

@@ -143,13 +143,13 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
 
       // if arg is not a per-atom or per-grid value
       // then it's an optional arg after the values
-      
+
       ArgInfo argi(arg[iarg]);
       if (argi.get_type() == ArgInfo::NONE || argi.get_type() == ArgInfo::UNKNOWN) break;
       if (argi.get_dim() > 1) error->all(FLERR,"Invalid fix ave/grid command");
 
       // atom value has no colon
-      
+
       if (!strchr(arg[iarg],':')) {
         modeatom = 1;
         ids[nvalues] = argi.copy_name();

src/grid3d.cpp

@@ -537,7 +537,7 @@ void Grid3d::ghost_grid()
   // OFFSET allows generation of negative indices with static_cast
   // out xyz lo/hi = index range of owned + ghost cells
   // if zextra, nz and effective prd[2] are both larger, so dzinv is the same
-  
+
   double dxinv = nx / prd[0];
   double dyinv = ny / prd[1];
   double dzinv = nz / prd[2];

src/utils.cpp

@@ -887,27 +887,27 @@ int utils::check_grid_reference(char *errstr, char *ref, int nevery,
   auto name = argi.get_name();
 
   switch (argi.get_type()) {
-    
+
     case ArgInfo::UNKNOWN: {
       lmp->error->all(FLERR,"%s grid reference %s is invalid",errstr,ref);
     } break;
-      
+
     // compute value = c_ID
 
     case ArgInfo::COMPUTE: {
 
       // split name = idcompute:gname:dname into 3 strings
-  
+
       auto words = parse_grid_id(FLERR,name,lmp->error);
       const auto &idcompute = words[0];
       const auto &gname = words[1];
       const auto &dname = words[2];
-      
+
       auto icompute = lmp->modify->get_compute_by_id(idcompute);
       if (!icompute) lmp->error->all(FLERR,"{} compute ID {} not found",errstr,idcompute);
       if (icompute->pergrid_flag == 0)
         lmp->error->all(FLERR,"{} compute {} does not compute per-grid info",errstr,idcompute);
-      
+
       int dim;
       igrid = icompute->get_grid_by_name(gname,dim);
       if (igrid < 0)

src/utils.h

@@ -401,7 +401,7 @@ namespace utils {
 
   int check_grid_reference(char *errstr, char *ref, int nevery,
                            char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp);
-  
+
   /*! Parse grid reference into 3 sub-strings
    *
    * Format of grid ID reference = id:gname:dname