git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12075 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-AWPMD/atom_vec_wavepacket.cpp

@@ -1109,6 +1109,59 @@ int AtomVecWavepacket::write_vel_hybrid(FILE *fp, double *buf)
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   assign an index to named atom property and return index
+   return -1 if name is unknown to this atom style
+------------------------------------------------------------------------- */
+
+int AtomVecWavepacket::property_atom(char *name)
+{
+  if (strcmp(name,"spin") == 0) return 0;
+  if (strcmp(name,"eradius") == 0) return 1;
+  if (strcmp(name,"ervel") == 0) return 2;
+  if (strcmp(name,"erforce") == 0) return 3;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   pack per-atom data into buf for ComputePropertyAtom
+   index maps to data specific to this atom style
+------------------------------------------------------------------------- */
+
+void AtomVecWavepacket::pack_property_atom(int index, double *buf, 
+                                           int nvalues, int groupbit)
+{
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  int n = 0;
+
+  if (index == 0) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = spin[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 1) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = eradius[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 2) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = ervel[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 3) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = erforce[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */

src/USER-AWPMD/atom_vec_wavepacket.h

@@ -71,6 +71,8 @@ public:
   int pack_vel_hybrid(int, double *);
   void write_vel(FILE *, int, double **);
   int write_vel_hybrid(FILE *, double *);
+  int property_atom(char *);
+  void pack_property_atom(int, double *, int, int);
   bigint memory_usage();
 
 private:

src/USER-EFF/atom_vec_electron.cpp

@@ -973,6 +973,59 @@ int AtomVecElectron::write_vel_hybrid(FILE *fp, double *buf)
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   assign an index to named atom property and return index
+   return -1 if name is unknown to this atom style
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::property_atom(char *name)
+{
+  if (strcmp(name,"spin") == 0) return 0;
+  if (strcmp(name,"eradius") == 0) return 1;
+  if (strcmp(name,"ervel") == 0) return 2;
+  if (strcmp(name,"erforce") == 0) return 3;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   pack per-atom data into buf for ComputePropertyAtom
+   index maps to data specific to this atom style
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::pack_property_atom(int index, double *buf, 
+                                         int nvalues, int groupbit)
+{
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  int n = 0;
+
+  if (index == 0) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = spin[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 1) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = eradius[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 2) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = ervel[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 3) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = erforce[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */

src/USER-EFF/atom_vec_electron.h

@@ -66,6 +66,8 @@ class AtomVecElectron : public AtomVec {
   int pack_vel_hybrid(int, double *);
   void write_vel(FILE *, int, double **);
   int write_vel_hybrid(FILE *, double *);
+  int property_atom(char *);
+  void pack_property_atom(int, double *, int, int);
   bigint memory_usage();
 
  private:

src/compute_property_atom.cpp

@@ -338,6 +338,8 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
                    "vector does not exist");
       pack_choice[i] = &ComputePropertyAtom::pack_dname;
 
+    // check if atom style recognizes keyword
+
     } else {
       index[i] = atom->avec->property_atom(arg[iarg]);
       if (index[i] < 0)