git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10351 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/atom.cpp

@@ -233,14 +233,19 @@ Atom::~Atom()
   // delete custom atom arrays
 
   for (int i = 0; i < nivector; i++) {
-    memory->destroy(ivector[i]);
     delete [] iname[i];
+    memory->destroy(ivector[i]);
   }
   for (int i = 0; i < ndvector; i++) {
-    memory->destroy(dvector[i]);
     delete [] dname[i];
+    memory->destroy(dvector[i]);
   }
 
+  memory->sfree(iname);
+  memory->sfree(dname);
+  memory->sfree(ivector);
+  memory->sfree(dvector);
+
   // delete per-type arrays
 
   delete [] mass;

src/compute_property_atom.cpp

@@ -43,6 +43,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   // customize a new keyword by adding to if statement
 
   pack_choice = new FnPtrPack[nvalues];
+  index = new int[nvalues];
 
   int i;
   for (int iarg = 3; iarg < narg; iarg++) {
@@ -336,6 +337,21 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
                                  "atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
 
+    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+      int flag;
+      index[i] = atom->find_custom(&arg[iarg][2],flag);
+      if (index[i] < 0 || flag != 0)
+        error->all(FLERR,"Compute property/atom floating point "
+                   "vector does not exist");
+      pack_choice[i] = &ComputePropertyAtom::pack_iname;
+    } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
+      int flag;
+      index[i] = atom->find_custom(&arg[iarg][2],flag);
+      if (index[i] < 0 || flag != 1)
+        error->all(FLERR,"Compute property/atom integer "
+                   "vector does not exist");
+      pack_choice[i] = &ComputePropertyAtom::pack_dname;
+
     } else error->all(FLERR,"Invalid keyword in compute property/atom command");
   }
 
@@ -349,6 +365,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 ComputePropertyAtom::~ComputePropertyAtom()
 {
   delete [] pack_choice;
+  delete [] index;
   memory->destroy(vector);
   memory->destroy(array);
 }
@@ -1667,3 +1684,33 @@ void ComputePropertyAtom::pack_corner3z(int n)
     n += nvalues;
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_iname(int n)
+{
+  int *ivector = atom->ivector[index[n]];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) buf[n] = ivector[i];
+    else buf[n] = 0.0;
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_dname(int n)
+{
+  double *dvector = atom->dvector[index[n]];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) buf[n] = dvector[i];
+    else buf[n] = 0.0;
+    n += nvalues;
+  }
+}

src/compute_property_atom.h

@@ -35,6 +35,7 @@ class ComputePropertyAtom : public Compute {
  private:
   int nvalues;
   int nmax;
+  int *index;
   double *vector;
   double **array;
   double *buf;
@@ -119,6 +120,9 @@ class ComputePropertyAtom : public Compute {
   void pack_corner3x(int);
   void pack_corner3y(int);
   void pack_corner3z(int);
+
+  void pack_iname(int);
+  void pack_dname(int);
 };
 
 }

src/set.cpp

@@ -43,7 +43,7 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
 enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
      DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,ANGMOM,
      DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
-     MESO_E,MESO_CV,MESO_RHO};
+     MESO_E,MESO_CV,MESO_RHO,INAME,DNAME};
 
 #define BIG INT_MAX
 
@@ -384,6 +384,28 @@ void Set::command(int narg, char **arg)
       set(MESO_RHO);
       iarg += 2;
 
+    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else ivalue = force->numeric(FLERR,arg[iarg+1]);
+      int flag;
+      index_custom = atom->find_custom(&arg[iarg][2],flag);
+      if (index_custom < 0 || flag != 0)
+        error->all(FLERR,"Set command integer vector does not exist");
+      set(INAME);
+      iarg += 2;
+
+    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else dvalue = force->numeric(FLERR,arg[iarg+1]);
+      int flag;
+      index_custom = atom->find_custom(&arg[iarg][2],flag);
+      if (index_custom < 0 || flag != 1)
+        error->all(FLERR,"Set command floating point vector does not exist");
+      set(DNAME);
+      iarg += 2;
+
     } else error->all(FLERR,"Illegal set command");
 
     // statistics
@@ -652,6 +674,16 @@ void Set::set(int keyword)
       atom->angmom[i][2] = zvalue;
     }
 
+    // set value for custom integer or double vector
+
+    else if (keyword == INAME) {
+      atom->ivector[index_custom][i] = ivalue;
+    }
+
+    else if (keyword == DNAME) {
+      atom->dvector[index_custom][i] = dvalue;
+    }
+
     count++;
   }
 

src/set.h

@@ -32,7 +32,7 @@ class Set : protected Pointers {
  private:
   char *id;
   int *select;
-  int style,ivalue,newtype,count;
+  int style,ivalue,newtype,count,index_custom;
   int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag;
   double dvalue,xvalue,yvalue,zvalue,wvalue,fraction;