git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14912 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_property_atom.cpp

@@ -24,7 +24,7 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{MOLECULE,CHARGE,INTEGER,DOUBLE};
+enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE};
 
 /* ---------------------------------------------------------------------- */
 
@@ -43,6 +43,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
   molecule_flag = 0;
   q_flag = 0;
+  rmass_flag = 0;
 
   nvalue = 0;
   while (iarg < narg) {
@@ -64,6 +65,15 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       style[nvalue] = CHARGE;
       atom->q_flag = q_flag = 1;
       nvalue++;
+    } else if (strcmp(arg[iarg],"rmass") == 0) {
+      if (atom->rmass_flag)
+        error->all(FLERR,"Fix property/atom rmass when atom_style "
+                   "already has rmass attribute");
+      if (rmass_flag)
+        error->all(FLERR,"Fix property/atom cannot specify rmass twice");
+      style[nvalue] = RMASS;
+      atom->rmass_flag = rmass_flag = 1;
+      nvalue++;
     } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
       style[nvalue] = INTEGER;
       int tmp;
@@ -105,10 +115,12 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   if (border == 0) {
     int flag = 0;
     for (int i = 0; i < nvalue; i++)
-      if (style[i] == MOLECULE || style[i] == CHARGE) flag = 1;
+      if (style[i] == MOLECULE
+          || style[i] == CHARGE
+          || style[i] == RMASS) flag = 1;
     if (flag && comm->me == 0)
-      error->warning(FLERR,"Fix property/atom mol or charge w/out "
+      error->warning(FLERR,"Fix property/atom mol or charge or rmass"
-                     "ghost communication");
+                     "w/out ghost communication");
   }
 
   // store current atom style
@@ -149,6 +161,10 @@ FixPropertyAtom::~FixPropertyAtom()
       atom->q_flag = 0;
       memory->destroy(atom->q);
       atom->q = NULL;
+    } else if (style[m] == RMASS) {
+      atom->rmass_flag = 0;
+      memory->destroy(atom->rmass);
+      atom->rmass = NULL;
     } else if (style[m] == INTEGER) {
       atom->remove_custom(0,index[m]);
     } else if (style[m] == DOUBLE) {
@@ -251,6 +267,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
       for (j = 0; j < nvalue; j++) {
         if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]);
         else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
+        else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]);
         else if (style[j] == INTEGER)
           atom->ivector[index[j]][m] = atoi(values[j+1]);
         else if (style[j] == DOUBLE)
@@ -316,6 +333,9 @@ void FixPropertyAtom::write_data_section_pack(int mth, double **buf)
     } else if (style[m] == CHARGE) {
       double *q = atom->q;
       for (i = 0; i < nlocal; i++) buf[i][mp1] = q[i];
+    } else if (style[m] == RMASS) {
+      double *rmass = atom->rmass;
+      for (i = 0; i < nlocal; i++) buf[i][mp1] = rmass[i];
     } else if (style[m] == INTEGER) {
       int *ivec = atom->ivector[index[m]];
       for (i = 0; i < nlocal; i++) buf[i][mp1] = ubuf(ivec[i]).d;
@@ -374,6 +394,7 @@ double FixPropertyAtom::memory_usage()
   for (int m = 0; m < nvalue; m++) {
     if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
     else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double);
+    else if (style[m] == RMASS) bytes = atom->nmax * sizeof(double);
     else if (style[m] == INTEGER) bytes = atom->nmax * sizeof(int);
     else if (style[m] == DOUBLE) bytes = atom->nmax * sizeof(double);
   }
@@ -397,7 +418,10 @@ void FixPropertyAtom::grow_arrays(int nmax)
     } else if (style[m] == CHARGE) {
       memory->grow(atom->q,nmax,"atom:q");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
-      memset(&atom->q[nmax_old],0,nbytes);
+    } else if (style[m] == RMASS) {
+      memory->grow(atom->rmass,nmax,"atom:rmass");
+      size_t nbytes = (nmax-nmax_old) * sizeof(double);
+      memset(&atom->rmass[nmax_old],0,nbytes);
     } else if (style[m] == INTEGER) {
       memory->grow(atom->ivector[index[m]],nmax,"atom:ivector");
       size_t nbytes = (nmax-nmax_old) * sizeof(int);
@@ -423,6 +447,8 @@ void FixPropertyAtom::copy_arrays(int i, int j, int delflag)
       atom->molecule[j] = atom->molecule[i];
     else if (style[m] == CHARGE)
       atom->q[j] = atom->q[i];
+    else if (style[m] == RMASS)
+      atom->rmass[j] = atom->rmass[i];
     else if (style[m] == INTEGER)
       atom->ivector[index[m]][j] = atom->ivector[index[m]][i];
     else if (style[m] == DOUBLE)
@@ -452,6 +478,12 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
         j = list[i];
         buf[m++] = q[j];
       }
+    } else if (style[k] == RMASS) {
+      double *rmass = atom->rmass;
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = rmass[j];
+      }
     } else if (style[k] == INTEGER) {
       int *ivector = atom->ivector[index[k]];
       for (i = 0; i < n; i++) {
@@ -490,6 +522,11 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
       last = first + n;
       for (i = first; i < last; i++)
         q[i] = buf[m++];
+    } else if (style[k] == RMASS) {
+      double *rmass = atom->rmass;
+      last = first + n;
+      for (i = first; i < last; i++)
+        rmass[i] = buf[m++];
     } else if (style[k] == INTEGER) {
       int *ivector = atom->ivector[index[k]];
       last = first + n;
@@ -515,6 +552,7 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
   for (int m = 0; m < nvalue; m++) {
     if (style[m] == MOLECULE) buf[m] = ubuf(atom->molecule[i]).d;
     else if (style[m] == CHARGE) buf[m] = atom->q[i];
+    else if (style[m] == RMASS) buf[m] = atom->rmass[i];
     else if (style[m] == INTEGER) buf[m] = ubuf(atom->ivector[index[m]][i]).d;
     else if (style[m] == DOUBLE) buf[m] = atom->dvector[index[m]][i];
   }
@@ -532,6 +570,8 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
       atom->molecule[nlocal] = (tagint) ubuf(buf[m]).i;
     else if (style[m] == CHARGE)
       atom->q[nlocal] = buf[m];
+    else if (style[m] == RMASS)
+      atom->rmass[nlocal] = buf[m];
     else if (style[m] == INTEGER)
       atom->ivector[index[m]][nlocal] = (int) ubuf(buf[m]).i;
     else if (style[m] == DOUBLE)
@@ -552,6 +592,7 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
   for (int j = 0; j < nvalue; j++) {
     if (style[j] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
     else if (style[j] == CHARGE) buf[m++] = atom->q[i];
+    else if (style[j] == RMASS) buf[m++] = atom->rmass[i];
     else if (style[j] == INTEGER) buf[m++] = ubuf(atom->ivector[index[j]][i]).d;
     else if (style[j] == DOUBLE) buf[m++] = atom->dvector[index[j]][i];
   }
@@ -578,6 +619,8 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
       atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i;
     else if (style[i] == CHARGE)
       atom->q[nlocal] = extra[nlocal][m++];
+    else if (style[i] == RMASS)
+      atom->rmass[nlocal] = extra[nlocal][m++];
     else if (style[i] == INTEGER)
       atom->ivector[index[i]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
     else if (style[i] == DOUBLE)

src/fix_property_atom.h

@@ -52,7 +52,7 @@ class FixPropertyAtom : public Fix {
 
  private:
   int nvalue,border;
-  int molecule_flag,q_flag;
+  int molecule_flag,q_flag,rmass_flag;
   int *style,*index;
   char *astyle;