enable and apply clang-format, improve error messages.

src/fix_wall.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,11 +30,11 @@ using namespace FixConst;
 enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 };
 enum { NONE = 0, EDGE, CONSTANT, VARIABLE };
 
+static const char *wallpos[] = {"xlo", "xhi", "ylo", "yhi", "zlo", "zhi"};
+
 /* ---------------------------------------------------------------------- */
 
-FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
+FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall(0)
-  Fix(lmp, narg, arg),
-  nwall(0)
 {
   scalar_flag = 1;
   vector_flag = 1;
@@ -70,24 +69,34 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
       if (iarg + 4 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
 
       int newwall;
-      if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
+      if (strcmp(arg[iarg], "xlo") == 0) {
-      else if (strcmp(arg[iarg],"xhi") == 0) newwall = XHI;
+        newwall = XLO;
-      else if (strcmp(arg[iarg],"ylo") == 0) newwall = YLO;
+      } else if (strcmp(arg[iarg], "xhi") == 0) {
-      else if (strcmp(arg[iarg],"yhi") == 0) newwall = YHI;
+        newwall = XHI;
-      else if (strcmp(arg[iarg],"zlo") == 0) newwall = ZLO;
+      } else if (strcmp(arg[iarg], "ylo") == 0) {
-      else if (strcmp(arg[iarg],"zhi") == 0) newwall = ZHI;
+        newwall = YLO;
-
+      } else if (strcmp(arg[iarg], "yhi") == 0) {
-      for (int m = 0; (m < nwall) && (m < 6); m++)
+        newwall = YHI;
+      } else if (strcmp(arg[iarg], "zlo") == 0) {
+        newwall = ZLO;
+      } else if (strcmp(arg[iarg], "zhi") == 0) {
+        newwall = ZHI;
+      }
+      for (int m = 0; (m < nwall) && (m < 6); m++) {
         if (newwall == wallwhich[m])
-          error->all(FLERR,"Wall defined twice in fix wall command");
+          error->all(FLERR, "{} wall defined twice in fix {} command", wallpos[newwall], style);
-
+      }
       wallwhich[nwall] = newwall;
+
       if (strcmp(arg[iarg + 1], "EDGE") == 0) {
         xstyle[nwall] = EDGE;
         int dim = wallwhich[nwall] / 2;
         int side = wallwhich[nwall] % 2;
-        if (side == 0) coord0[nwall] = domain->boxlo[dim];
+        if (side == 0) {
-        else coord0[nwall] = domain->boxhi[dim];
+          coord0[nwall] = domain->boxlo[dim];
+        } else {
+          coord0[nwall] = domain->boxhi[dim];
+        }
       } else if (utils::strmatch(arg[iarg + 1], "^v_")) {
         xstyle[nwall] = VARIABLE;
         xstr[nwall] = utils::strdup(arg[iarg + 1] + 2);
@@ -140,44 +149,48 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
         iarg += 5;
       }
     } else if (strcmp(arg[iarg], "units") == 0) {
-    } else if (strcmp(arg[iarg],"units") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
+      if (strcmp(arg[iarg + 1], "box") == 0)
-      if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
+        scaleflag = 0;
-      else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
+      else if (strcmp(arg[iarg + 1], "lattice") == 0)
-      else error->all(FLERR,"Illegal fix wall command");
+        scaleflag = 1;
+      else
+        error->all(FLERR, "Illegal fix {} command", style);
       iarg += 2;
     } else if (strcmp(arg[iarg], "fld") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
       fldflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "pbc") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
       pbcflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix wall command");
+    } else
+      error->all(FLERR, "Illegal fix {} command", style);
   }
 
   size_vector = nwall;
 
   // error checks
 
-  if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
+  if (nwall == 0) error->all(FLERR, "Illegal fix {} command: no walls defined", style);
-  for (int m = 0; m < nwall; m++)
+  for (int m = 0; m < nwall; m++) {
     if (cutoff[m] <= 0.0)
-      error->all(FLERR,"Fix wall cutoff <= 0.0");
+      error->all(FLERR, "Fix {} cutoff <= 0.0 for {} wall", style, wallpos[wallwhich[m]]);
+  }
 
   for (int m = 0; m < nwall; m++)
     if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->dimension == 2)
-      error->all(FLERR,"Cannot use fix wall zlo/zhi for a 2d simulation");
+      error->all(FLERR, "Cannot use fix {} zlo/zhi for a 2d simulation", style);
 
   if (!pbcflag) {
     for (int m = 0; m < nwall; m++) {
       if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
-        error->all(FLERR,"Cannot use fix wall in periodic dimension");
+        error->all(FLERR, "Cannot use {} wall in periodic x dimension", wallpos[wallwhich[m]]);
       if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
-        error->all(FLERR,"Cannot use fix wall in periodic dimension");
+        error->all(FLERR, "Cannot use {} wall in periodic y dimension", wallpos[wallwhich[m]]);
       if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
-        error->all(FLERR,"Cannot use fix wall in periodic dimension");
+        error->all(FLERR, "Cannot use {} wall in periodic z dimension", wallpos[wallwhich[m]]);
     }
   }
 
@@ -192,14 +205,17 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
       xscale = domain->lattice->xlattice;
       yscale = domain->lattice->ylattice;
       zscale = domain->lattice->zlattice;
-    }
+    } else
-    else xscale = yscale = zscale = 1.0;
+      xscale = yscale = zscale = 1.0;
 
     for (int m = 0; m < nwall; m++) {
       if (xstyle[m] != CONSTANT) continue;
-      if (wallwhich[m] < YLO) coord0[m] *= xscale;
+      if (wallwhich[m] < YLO)
-      else if (wallwhich[m] < ZLO) coord0[m] *= yscale;
+        coord0[m] *= xscale;
-      else coord0[m] *= zscale;
+      else if (wallwhich[m] < ZLO)
+        coord0[m] *= yscale;
+      else
+        coord0[m] *= zscale;
     }
   }
 
@@ -211,8 +227,10 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
   for (int m = 0; m < nwall; m++) {
     if (xstyle[m] == VARIABLE) xflag = 1;
     if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) varflag = 1;
-    if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE;
+    if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE)
-    else wstyle[m] = CONSTANT;
+      wstyle[m] = VARIABLE;
+    else
+      wstyle[m] = CONSTANT;
   }
 
   eflag = 0;
@@ -229,6 +247,8 @@ FixWall::~FixWall()
     delete[] xstr[m];
     delete[] estr[m];
     delete[] sstr[m];
+    delete[] lstr[m];
+    delete[] tstr[m];
   }
 }
 
@@ -240,8 +260,10 @@ int FixWall::setmask()
 
   // FLD implicit needs to invoke wall forces before pair style
 
-  if (fldflag) mask |= PRE_FORCE;
+  if (fldflag)
-  else mask |= POST_FORCE;
+    mask |= PRE_FORCE;
+  else
+    mask |= POST_FORCE;
 
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
@@ -255,22 +277,19 @@ void FixWall::init()
   for (int m = 0; m < nwall; m++) {
     if (xstyle[m] == VARIABLE) {
       xindex[m] = input->variable->find(xstr[m]);
-      if (xindex[m] < 0)
+      if (xindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
-        error->all(FLERR,"Variable name for fix wall does not exist");
       if (!input->variable->equalstyle(xindex[m]))
         error->all(FLERR, "Variable for fix wall is invalid style");
     }
     if (estyle[m] == VARIABLE) {
       eindex[m] = input->variable->find(estr[m]);
-      if (eindex[m] < 0)
+      if (eindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
-        error->all(FLERR,"Variable name for fix wall does not exist");
       if (!input->variable->equalstyle(eindex[m]))
         error->all(FLERR, "Variable for fix wall is invalid style");
     }
     if (sstyle[m] == VARIABLE) {
       sindex[m] = input->variable->find(sstr[m]);
-      if (sindex[m] < 0)
+      if (sindex[m] < 0) error->all(FLERR, "Variable name for fix wall does not exist");
-        error->all(FLERR,"Variable name for fix wall does not exist");
       if (!input->variable->equalstyle(sindex[m]))
         error->all(FLERR, "Variable for fix wall is invalid style");
     }
@@ -339,20 +358,22 @@ void FixWall::post_force(int vflag)
   for (int m = 0; m < nwall; m++) {
     if (xstyle[m] == VARIABLE) {
       coord = input->variable->compute_equal(xindex[m]);
-      if (wallwhich[m] < YLO) coord *= xscale;
+      if (wallwhich[m] < YLO)
-      else if (wallwhich[m] < ZLO) coord *= yscale;
+        coord *= xscale;
-      else coord *= zscale;
+      else if (wallwhich[m] < ZLO)
-    } else coord = coord0[m];
+        coord *= yscale;
+      else
+        coord *= zscale;
+    } else
+      coord = coord0[m];
     if (wstyle[m] == VARIABLE) {
       if (estyle[m] == VARIABLE) {
         epsilon[m] = input->variable->compute_equal(eindex[m]);
-        if (epsilon[m] < 0.0)
+        if (epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
-          error->all(FLERR,"Variable evaluation in fix wall gave bad value");
       }
       if (sstyle[m] == VARIABLE) {
         sigma[m] = input->variable->compute_equal(sindex[m]);
-        if (sigma[m] < 0.0)
+        if (sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
-          error->all(FLERR,"Variable evaluation in fix wall gave bad value");
       }
       precompute(m);
     }