git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3562 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_property_local.cpp

@@ -0,0 +1,671 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_property_local.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+// customize by adding keyword
+// same list as in dump_custom.cpp
+
+enum{ID,MOL,TYPE,MASS,
+       X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
+       VX,VY,VZ,FX,FY,FZ,
+       Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
+       QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ};
+enum{NONE,BOND,ANGLE,DIHEDRAL,IMPROPER};
+
+#define DELTA 10000
+
+/* ---------------------------------------------------------------------- */
+
+ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg < 4) error->all("Illegal compute property/atom command");
+
+  local_flag = 1;
+  nvalues = narg - 3;
+  if (nvalues == 1) size_local_cols = 0;
+  else size_local_cols = nvalues;
+
+  pack_choice = new FnPtrPack[nvalues];
+
+  kindflag = NONE;
+
+  int i;
+  for (int iarg = 3; iarg < narg; iarg++) {
+    i = iarg-3;
+
+    if (strcmp(arg[iarg],"batom1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_batom1;
+      if (kindflag != NONE && kindflag != BOND) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = BOND;
+    } else if (strcmp(arg[iarg],"batom2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_batom2;
+      if (kindflag != NONE && kindflag != BOND) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = BOND;
+    } else if (strcmp(arg[iarg],"btype") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_btype;
+      if (kindflag != NONE && kindflag != BOND) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = BOND;
+
+    } else if (strcmp(arg[iarg],"aatom1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_aatom1;
+      if (kindflag != NONE && kindflag != ANGLE) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = ANGLE;
+    } else if (strcmp(arg[iarg],"aatom2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_aatom2;
+      if (kindflag != NONE && kindflag != ANGLE) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = ANGLE;
+    } else if (strcmp(arg[iarg],"aatom3") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_aatom3;
+      if (kindflag != NONE && kindflag != ANGLE) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = ANGLE;
+    } else if (strcmp(arg[iarg],"atype") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_atype;
+      if (kindflag != NONE && kindflag != ANGLE) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = ANGLE;
+
+    } else if (strcmp(arg[iarg],"datom1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_datom1;
+      if (kindflag != NONE && kindflag != DIHEDRAL) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = DIHEDRAL;
+    } else if (strcmp(arg[iarg],"datom2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_datom2;
+      if (kindflag != NONE && kindflag != DIHEDRAL) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = DIHEDRAL;
+    } else if (strcmp(arg[iarg],"datom3") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_datom3;
+      if (kindflag != NONE && kindflag != DIHEDRAL) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = DIHEDRAL;
+    } else if (strcmp(arg[iarg],"datom4") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_datom3;
+      if (kindflag != NONE && kindflag != DIHEDRAL) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = DIHEDRAL;
+    } else if (strcmp(arg[iarg],"dtype") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_dtype;
+      if (kindflag != NONE && kindflag != DIHEDRAL) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = DIHEDRAL;
+
+    } else if (strcmp(arg[iarg],"iatom1") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_iatom1;
+      if (kindflag != NONE && kindflag != IMPROPER) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = IMPROPER;
+    } else if (strcmp(arg[iarg],"iatom2") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_iatom2;
+      if (kindflag != NONE && kindflag != IMPROPER) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = IMPROPER;
+    } else if (strcmp(arg[iarg],"iatom3") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_iatom3;
+      if (kindflag != NONE && kindflag != IMPROPER) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = IMPROPER;
+    } else if (strcmp(arg[iarg],"iatom4") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_iatom3;
+      if (kindflag != NONE && kindflag != IMPROPER) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = IMPROPER;
+    } else if (strcmp(arg[iarg],"itype") == 0) {
+      pack_choice[i] = &ComputePropertyLocal::pack_itype;
+      if (kindflag != NONE && kindflag != IMPROPER) 
+	error->all("Compute property/local cannot use these inputs together");
+      kindflag = IMPROPER;
+
+    } else error->all("Invalid keyword in compute property/local command");
+  }
+
+  nmax = 0;
+  vector = NULL;
+  array = NULL;
+  indices = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputePropertyLocal::~ComputePropertyLocal()
+{
+  delete [] pack_choice;
+  memory->sfree(vector);
+  memory->destroy_2d_double_array(array);
+  memory->destroy_2d_int_array(indices);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::init()
+{
+  // do initial memory allocation so that memory_usage() is correct
+
+  if (kindflag == BOND) ncount = count_bonds(0);
+  else if (kindflag == ANGLE) ncount = count_angles(0);
+  else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0);
+  else if (kindflag == IMPROPER) ncount = count_impropers(0);
+
+  if (ncount > nmax) reallocate(ncount);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::compute_local()
+{
+  invoked_local = update->ntimestep;
+
+  // count local entries and generate list of indices
+
+  if (kindflag == BOND) ncount = count_bonds(0);
+  else if (kindflag == ANGLE) ncount = count_angles(0);
+  else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0);
+  else if (kindflag == IMPROPER) ncount = count_impropers(0);
+
+  if (ncount > nmax) reallocate(ncount);
+
+  if (kindflag == BOND) ncount = count_bonds(1);
+  else if (kindflag == ANGLE) ncount = count_angles(1);
+  else if (kindflag == DIHEDRAL) ncount = count_dihedrals(1);
+  else if (kindflag == IMPROPER) ncount = count_impropers(1);
+
+  // fill vector or array with local values
+
+  if (nvalues == 1) {
+    buf = vector;
+    (this->*pack_choice[0])(0);
+  } else {
+    buf = array[0];
+    for (int n = 0; n < nvalues; n++)
+      (this->*pack_choice[n])(n);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   count bonds on this proc
+   only count bond once if newton_bond is off
+   all atoms in interaction must be in group
+   all atoms in interaction must be known to proc
+   if bond is deleted (type = 0), do not count
+   if bond is turned off (type < 0), still count
+------------------------------------------------------------------------- */
+
+int ComputePropertyLocal::count_bonds(int flag)
+{
+  int *num_bond = atom->num_bond;
+  int **bond_atom = atom->bond_atom;
+  int **bond_type = atom->bond_type;
+  int *tag = atom->tag;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  int i,atom1,atom2;
+
+  int m = 0;
+  for (atom1 = 0; atom1 < nlocal; atom1++) {
+    if (!(mask[atom1] & groupbit)) continue;
+    for (i = 0; i < num_bond[atom1]; i++) {
+      atom2 = atom->map(bond_atom[atom1][i]);
+      if (atom2 < 0 || !(mask[atom2] & groupbit)) continue;
+      if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
+      if (bond_type[atom1][i] == 0) continue;
+
+      if (flag) {
+	indices[m][0] = atom1;
+	indices[m][1] = i;
+      }
+      m++;
+    }
+  }
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   count angles on this proc
+   only count if 2nd atom is the one storing the angle
+   all atoms in interaction must be in group
+   all atoms in interaction must be known to proc
+------------------------------------------------------------------------- */
+
+int ComputePropertyLocal::count_angles(int flag)
+{
+  int *num_angle = atom->num_angle;
+  int **angle_atom1 = atom->angle_atom1;
+  int **angle_atom2 = atom->angle_atom2;
+  int **angle_atom3 = atom->angle_atom3;
+  int **angle_type = atom->angle_type;
+  int *tag = atom->tag;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int i,atom1,atom2,atom3;
+
+  int m = 0;
+  for (atom2 = 0; atom2 < nlocal; atom2++) {
+    if (!(mask[atom2] & groupbit)) continue;
+    for (i = 0; i < num_angle[atom2]; i++) {
+      if (tag[atom2] != angle_atom2[atom2][i]) continue;
+      atom1 = atom->map(angle_atom1[atom2][i]);
+      if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
+      atom3 = atom->map(angle_atom3[atom2][i]);
+      if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
+
+      if (flag) {
+	indices[m][0] = atom2;
+	indices[m][1] = i;
+      }
+      m++;
+    }
+  }
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   count dihedrals on this proc
+   only count if 2nd atom is the one storing the dihedral
+   all atoms in interaction must be in group
+   all atoms in interaction must be known to proc
+------------------------------------------------------------------------- */
+
+int ComputePropertyLocal::count_dihedrals(int flag)
+{
+  int *num_dihedral = atom->num_dihedral;
+  int **dihedral_atom1 = atom->dihedral_atom1;
+  int **dihedral_atom2 = atom->dihedral_atom2;
+  int **dihedral_atom3 = atom->dihedral_atom3;
+  int **dihedral_atom4 = atom->dihedral_atom4;
+  int **dihedral_type = atom->dihedral_type;
+  int *tag = atom->tag;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int i,atom1,atom2,atom3,atom4;
+
+  int m = 0;
+  for (atom2 = 0; atom2 < nlocal; atom2++) {
+    if (!(mask[atom2] & groupbit)) continue;
+    for (i = 0; i < num_dihedral[atom2]; i++) {
+      if (tag[atom2] != dihedral_atom2[atom2][i]) continue;
+      atom1 = atom->map(dihedral_atom1[atom2][i]);
+      if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
+      atom3 = atom->map(dihedral_atom3[atom2][i]);
+      if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
+      atom4 = atom->map(dihedral_atom4[atom2][i]);
+      if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
+
+      if (flag) {
+	indices[m][0] = atom2;
+	indices[m][1] = i;
+      }
+      m++;
+    }
+  }
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   count impropers on this proc
+   only count if 2nd atom is the one storing the improper
+   all atoms in interaction must be in group
+   all atoms in interaction must be known to proc
+------------------------------------------------------------------------- */
+
+int ComputePropertyLocal::count_impropers(int flag)
+{
+  int *num_improper = atom->num_improper;
+  int **improper_atom1 = atom->improper_atom1;
+  int **improper_atom2 = atom->improper_atom2;
+  int **improper_atom3 = atom->improper_atom3;
+  int **improper_atom4 = atom->improper_atom4;
+  int **improper_type = atom->improper_type;
+  int *tag = atom->tag;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int i,atom1,atom2,atom3,atom4;
+
+  int m = 0;
+  for (atom2 = 0; atom2 < nlocal; atom2++) {
+    if (!(mask[atom2] & groupbit)) continue;
+    for (i = 0; i < num_improper[atom2]; i++) {
+      if (tag[atom2] != improper_atom2[atom2][i]) continue;
+      atom1 = atom->map(improper_atom1[atom2][i]);
+      if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
+      atom3 = atom->map(improper_atom3[atom2][i]);
+      if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
+      atom4 = atom->map(improper_atom4[atom2][i]);
+      if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
+
+      if (flag) {
+	indices[m][0] = atom2;
+	indices[m][1] = i;
+      }
+      m++;
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::reallocate(int n)
+{
+  // grow vector or array and indices array
+
+  size_local_rows = n;
+
+  while (nmax < n) nmax += DELTA;
+  if (nvalues == 1) {
+    memory->sfree(vector);
+    vector = (double *) memory->smalloc(nmax*sizeof(double),
+					"property/local:vector");
+    vector_local = vector;
+  } else {
+    memory->destroy_2d_double_array(array);
+    array = memory->create_2d_double_array(nmax,nvalues,
+					   "property/local:array");
+    array_local = array;
+  }
+
+  memory->destroy_2d_int_array(indices);
+  indices = memory->create_2d_int_array(nmax,2,"property/local:indices");
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputePropertyLocal::memory_usage()
+{
+  double bytes = nmax*nvalues * sizeof(double);
+  bytes += nmax*2 * sizeof(int);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   one method for every keyword compute property/local can output
+   the atom property is packed into buf starting at n with stride nvalues
+   customize a new keyword by adding a method
+------------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_batom1(int n)
+{
+  int i;
+  int *tag = atom->tag;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    buf[n] = tag[i];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_batom2(int n)
+{
+  int i,j;
+  int **bond_atom = atom->bond_atom;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = bond_atom[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_btype(int n)
+{
+  int i,j;
+  int **bond_type = atom->bond_type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = bond_type[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_aatom1(int n)
+{
+  int i,j;
+  int **angle_atom1 = atom->angle_atom1;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = angle_atom1[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_aatom2(int n)
+{
+  int i,j;
+  int **angle_atom2 = atom->angle_atom2;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = angle_atom2[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_aatom3(int n)
+{
+  int i,j;
+  int **angle_atom3 = atom->angle_atom3;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = angle_atom3[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_atype(int n)
+{
+  int i,j;
+  int **angle_type = atom->angle_type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = angle_type[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_datom1(int n)
+{
+  int i,j;
+  int **dihedral_atom1 = atom->dihedral_atom1;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = dihedral_atom1[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_datom2(int n)
+{
+  int i,j;
+  int **dihedral_atom2 = atom->dihedral_atom2;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = dihedral_atom2[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_datom3(int n)
+{
+  int i,j;
+  int **dihedral_atom3 = atom->dihedral_atom3;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = dihedral_atom3[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_datom4(int n)
+{
+  int i,j;
+  int **dihedral_atom4 = atom->dihedral_atom4;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = dihedral_atom4[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_dtype(int n)
+{
+  int i,j;
+  int **dihedral_type = atom->dihedral_type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = dihedral_type[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_iatom1(int n)
+{
+  int i,j;
+  int **improper_atom1 = atom->improper_atom1;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = improper_atom1[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_iatom2(int n)
+{
+  int i,j;
+  int **improper_atom2 = atom->improper_atom2;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = improper_atom2[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_iatom3(int n)
+{
+  int i,j;
+  int **improper_atom3 = atom->improper_atom3;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = improper_atom3[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_iatom4(int n)
+{
+  int i,j;
+  int **improper_atom4 = atom->improper_atom4;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = improper_atom4[i][j];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyLocal::pack_itype(int n)
+{
+  int i,j;
+  int **improper_type = atom->improper_type;
+
+  for (int m = 0; m < ncount; m++) {
+    i = indices[m][0];
+    j = indices[m][1];
+    buf[n] = improper_type[i][j];
+    n += nvalues;
+  }
+}

src/compute_property_local.h

@@ -0,0 +1,73 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef COMPUTE_PROPERTY_LOCAL_H
+#define COMPUTE_PROPERTY_LOCAL_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputePropertyLocal : public Compute {
+ public:
+  ComputePropertyLocal(class LAMMPS *, int, char **);
+  ~ComputePropertyLocal();
+  void init();
+  void compute_local();
+  double memory_usage();
+
+ private:
+  int nvalues,kindflag;
+
+  int nmax;
+  double *vector;
+  double **array;
+  double *buf;
+
+  int ncount;
+  int **indices;
+
+  int count_bonds(int);
+  int count_angles(int);
+  int count_dihedrals(int);
+  int count_impropers(int);
+  void reallocate(int);
+
+  typedef void (ComputePropertyLocal::*FnPtrPack)(int);
+  FnPtrPack *pack_choice;              // ptrs to pack functions
+
+  void pack_batom1(int);
+  void pack_batom2(int);
+  void pack_btype(int);
+
+  void pack_aatom1(int);
+  void pack_aatom2(int);
+  void pack_aatom3(int);
+  void pack_atype(int);
+
+  void pack_datom1(int);
+  void pack_datom2(int);
+  void pack_datom3(int);
+  void pack_datom4(int);
+  void pack_dtype(int);
+
+  void pack_iatom1(int);
+  void pack_iatom2(int);
+  void pack_iatom3(int);
+  void pack_iatom4(int);
+  void pack_itype(int);
+};
+
+}
+
+#endif

src/dump_custom.cpp

@@ -31,7 +31,7 @@
 using namespace LAMMPS_NS;
 
 // customize by adding keyword
-// same as in compute_property.cpp, also customize that command
+// same list as in compute_property.cpp, also customize that command
 
 enum{ID,MOL,TYPE,MASS,
        X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,

src/style.h

@@ -95,6 +95,7 @@ CommandStyle(write_restart,WriteRestart)
 #include "compute_reduce_region.h"
 #include "compute_erotate_sphere.h"
 #include "compute_property_atom.h"
+#include "compute_property_local.h"
 #include "compute_stress_atom.h"
 #include "compute_temp.h"
 #include "compute_temp_com.h"
@@ -126,6 +127,7 @@ ComputeStyle(reduce,ComputeReduce)
 ComputeStyle(reduce/region,ComputeReduceRegion)
 ComputeStyle(erotate/sphere,ComputeERotateSphere)
 ComputeStyle(property/atom,ComputePropertyAtom)
+ComputeStyle(property/local,ComputePropertyLocal)
 ComputeStyle(stress/atom,ComputeStressAtom)
 ComputeStyle(temp,ComputeTemp)
 ComputeStyle(temp/com,ComputeTempCOM)