replace string compare with enums, fix memory leak, formatting cleanup

src/compute_coord_atom.cpp

@@ -36,16 +36,15 @@ using namespace LAMMPS_NS;
 
 ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
-  cstyle(NULL), id_orientorder(NULL), typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL)
+  typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL),
+  id_orientorder(NULL), normv(NULL)
 {
   if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command");
 
-  int n = strlen(arg[3]) + 1;
+  cstyle = NONE;
-  cstyle = new char[n];
-  strcpy(cstyle,arg[3]);
-
-  if (strcmp(cstyle,"cutoff") == 0) {
 
+  if (strcmp(arg[3],"cutoff") == 0) {
+    cstyle = CUTOFF;
     double cutoff = force->numeric(FLERR,arg[4]);
     cutsq = cutoff*cutoff;
 
@@ -68,14 +67,13 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
         ncol++;
         iarg++;
       }
-
     }
 
-    } else if (strcmp(cstyle,"orientorder") == 0) {
+  } else if (strcmp(arg[3],"orientorder") == 0) {
-
+    cstyle = ORIENT;
     if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command");
 
-      n = strlen(arg[4]) + 1;
+    int n = strlen(arg[4]) + 1;
     id_orientorder = new char[n];
     strcpy(id_orientorder,arg[4]);
 
@@ -112,13 +110,14 @@ ComputeCoordAtom::~ComputeCoordAtom()
   delete [] typehi;
   memory->destroy(cvec);
   memory->destroy(carray);
+  delete [] id_orientorder;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeCoordAtom::init()
 {
-  if (strcmp(cstyle,"orientorder") == 0) {
+  if (cstyle == ORIENT) {
     int iorientorder = modify->find_compute(id_orientorder);
     c_orientorder = (ComputeOrientOrderAtom*)(modify->compute[iorientorder]);
     cutsq = c_orientorder->cutsq;
@@ -126,7 +125,8 @@ void ComputeCoordAtom::init()
     //  communicate real and imaginary 2*l+1 components of the normalized vector
     comm_forward = 2*(2*l+1);
     if (c_orientorder->iqlcomp < 0)
-      error->all(FLERR,"Compute coord/atom requires components option in compute orientorder/atom be defined");
+      error->all(FLERR,"Compute coord/atom requires components "
+                 "option in compute orientorder/atom be defined");
   }
 
   if (force->pair == NULL)
@@ -188,7 +188,7 @@ void ComputeCoordAtom::compute_peratom()
     }
   }
 
-  if (strcmp(cstyle,"orientorder") == 0) {
+  if (cstyle == ORIENT) {
     if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
       c_orientorder->compute_peratom();
       c_orientorder->invoked_flag |= INVOKED_PERATOM;
@@ -217,7 +217,7 @@ void ComputeCoordAtom::compute_peratom()
   int *type = atom->type;
   int *mask = atom->mask;
 
-  if (strcmp(cstyle,"cutoff") == 0) {
+  if (cstyle == CUTOFF) {
 
     if (ncol == 1) {
 
@@ -281,7 +281,7 @@ void ComputeCoordAtom::compute_peratom()
       }
     }
 
-  } else if (strcmp(cstyle,"orientorder") == 0) {
+  } else if (cstyle == ORIENT) {
 
     for (ii = 0; ii < inum; ii++) {
       i = ilist[ii];
@@ -296,7 +296,6 @@ void ComputeCoordAtom::compute_peratom()
         for (jj = 0; jj < jnum; jj++) {
           j = jlist[jj];
           j &= NEIGHMASK;
-	
           delx = xtmp - x[j][0];
           dely = ytmp - x[j][1];
           delz = ztmp - x[j][2];

src/compute_coord_atom.h

@@ -34,6 +34,7 @@ class ComputeCoordAtom : public Compute {
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
   double memory_usage();
+  enum {NONE,CUTOFF,ORIENT};
 
  private:
   int nmax,ncol;
@@ -45,10 +46,10 @@ class ComputeCoordAtom : public Compute {
   double **carray;
 
   class ComputeOrientOrderAtom *c_orientorder;
-  char *cstyle,*id_orientorder;
+  char *id_orientorder;
   double threshold;
   double **normv;
-  int nqlist,l;
+  int cstyle,nqlist,l;
 };
 
 }

src/compute_orientorder_atom.cpp

@@ -46,7 +46,8 @@ using namespace std;
 
 ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
-  distsq(NULL), nearest(NULL), rlist(NULL), qlist(NULL), qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
+  qlist(NULL), distsq(NULL), nearest(NULL), rlist(NULL),
+  qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
 {
   if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");
 
@@ -73,18 +74,20 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
   while (iarg < narg) {
     if (strcmp(arg[iarg],"nnn") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
-      if (strcmp(arg[iarg+1],"NULL") == 0) 
+      if (strcmp(arg[iarg+1],"NULL") == 0) {
         nnn = 0;
-      else {
+      } else {
         nnn = force->numeric(FLERR,arg[iarg+1]);
         if (nnn <= 0)
           error->all(FLERR,"Illegal compute orientorder/atom command");
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"degrees") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
       nqlist = force->numeric(FLERR,arg[iarg+1]);
-      if (nqlist <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (nqlist <= 0)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
       memory->destroy(qlist);
       memory->create(qlist,nqlist,"orientorder/atom:qlist");
       iarg += 2;
@@ -99,22 +102,27 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
       iarg += nqlist;
       if (strcmp(arg[iarg],"components") == 0) {
         qlcompflag = 1;
-        if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
+        if (iarg+2 > narg)
+          error->all(FLERR,"Illegal compute orientorder/atom command");
         qlcomp = force->numeric(FLERR,arg[iarg+1]);
-        if (qlcomp <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
+        if (qlcomp <= 0)
+          error->all(FLERR,"Illegal compute orientorder/atom command");
         iqlcomp = -1;
         for (int iw = 0; iw < nqlist; iw++)
           if (qlcomp == qlist[iw]) {
             iqlcomp = iw;
             break;
           }
-        if (iqlcomp < 0) error->all(FLERR,"Illegal compute orientorder/atom command");
+        if (iqlcomp < 0)
+          error->all(FLERR,"Illegal compute orientorder/atom command");
         iarg += 2;
       }
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
       double cutoff = force->numeric(FLERR,arg[iarg+1]);
-      if (cutoff <= 0.0) error->all(FLERR,"Illegal compute orientorder/atom command");
+      if (cutoff <= 0.0)
+        error->all(FLERR,"Illegal compute orientorder/atom command");
       cutsq = cutoff*cutoff;
       iarg += 2;
     } else error->all(FLERR,"Illegal compute orientorder/atom command");