git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1643 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/Install.csh

@@ -5,6 +5,7 @@ if ($1 == 1) then
   cp style_asphere.h ..
 
   cp atom_vec_ellipsoid.cpp ..
+  cp compute_erotate_asphere.cpp ..
   cp compute_temp_asphere.cpp ..
   cp fix_npt_asphere.cpp ..
   cp fix_nve_asphere.cpp ..
@@ -13,6 +14,7 @@ if ($1 == 1) then
   cp pair_resquared.cpp ..
 
   cp atom_vec_ellipsoid.h ..
+  cp compute_erotate_asphere.h ..
   cp compute_temp_asphere.h ..
   cp fix_npt_asphere.h ..
   cp fix_nve_asphere.h ..
@@ -26,6 +28,7 @@ else if ($1 == 0) then
   touch ../style_asphere.h
 
   rm ../atom_vec_ellipsoid.cpp
+  rm ../compute_erotate_asphere.cpp
   rm ../compute_temp_asphere.cpp
   rm ../fix_npt_asphere.cpp
   rm ../fix_nve_asphere.cpp
@@ -34,6 +37,7 @@ else if ($1 == 0) then
   rm ../pair_resquared.cpp
 
   rm ../atom_vec_ellipsoid.h
+  rm ../compute_erotate_asphere.h
   rm ../compute_temp_asphere.h
   rm ../fix_npt_asphere.h
   rm ../fix_nve_asphere.h

src/ASPHERE/compute_erotate_asphere.cpp

@@ -0,0 +1,118 @@
+/* ----------------------------------------------------------------------
+   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 "mpi.h"
+#include "compute_erotate_asphere.h"
+#include "math_extra.h"
+#include "atom.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define INVOKED_SCALAR 1
+
+/* ---------------------------------------------------------------------- */
+
+ComputeERotateASphere::ComputeERotateASphere(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all("Illegal compute erotate/asphere command");
+
+  if (!atom->angmom_flag || !atom->quat_flag)
+    error->all("Compute erotate/asphere requires atom attributes angmom, quat");
+
+  scalar_flag = 1;
+  extscalar = 1;
+
+  inertia = 
+    memory->create_2d_double_array(atom->ntypes+1,3,"fix_temp_sphere:inertia");
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeERotateASphere::~ComputeERotateASphere()
+{
+  memory->destroy_2d_double_array(inertia);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeERotateASphere::init()
+{
+  pfactor = 0.5 * force->mvv2e;
+
+  if (!atom->shape)
+    error->all("Compute erotate/asphere requires atom attribute shape");
+
+  calculate_inertia();
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeERotateASphere::compute_scalar()
+{
+  invoked |= INVOKED_SCALAR;
+
+  double **quat = atom->quat;
+  double **angmom = atom->angmom;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  int itype;
+  double wbody[3];
+  double rot[3][3];
+  double erotate = 0.0;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      itype = type[i];
+
+      // wbody = angular velocity in body frame
+
+      MathExtra::quat_to_mat(quat[i],rot);
+      MathExtra::transpose_times_column3(rot,angmom[i],wbody);
+      wbody[0] /= inertia[itype][0];
+      wbody[1] /= inertia[itype][1];
+      wbody[2] /= inertia[itype][2];
+      
+      erotate += inertia[itype][0]*wbody[0]*wbody[0]+
+	inertia[itype][1]*wbody[1]*wbody[1]+
+	inertia[itype][2]*wbody[2]*wbody[2];
+    }
+
+  MPI_Allreduce(&erotate,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  scalar *= pfactor;
+  return scalar;
+}
+
+/* ----------------------------------------------------------------------
+   principal moments of inertia for ellipsoids
+------------------------------------------------------------------------- */
+
+void ComputeERotateASphere::calculate_inertia()
+{
+  double *mass = atom->mass;
+  double **shape = atom->shape;
+
+  for (int i = 1; i <= atom->ntypes; i++) {
+    inertia[i][0] = mass[i] * 
+      (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]) / 5.0;
+    inertia[i][1] = mass[i] * 
+      (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]) / 5.0;
+    inertia[i][2] = mass[i] * 
+      (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]) / 5.0;
+  }
+}

src/ASPHERE/compute_erotate_asphere.h

@@ -0,0 +1,37 @@
+/* ----------------------------------------------------------------------
+   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_EROTATE_ASPHERE_H
+#define COMPUTE_EROTATE_ASPHERE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeERotateASphere : public Compute {
+ public:
+  ComputeERotateASphere(class LAMMPS *, int, char **);
+  ~ComputeERotateASphere();
+  void init();
+  double compute_scalar();
+
+ private:
+  double pfactor;
+  double **inertia;
+
+  void calculate_inertia();
+};
+
+}
+
+#endif

src/ASPHERE/style_asphere.h

@@ -20,10 +20,12 @@ AtomStyle(ellipsoid,AtomVecEllipsoid)
 # endif
 
 #ifdef ComputeInclude
+#include "compute_erotate_asphere.h"
 #include "compute_temp_asphere.h"
 #endif
 
 #ifdef ComputeClass
+ComputeStyle(erotate/asphere,ComputeERotateASphere)
 ComputeStyle(temp/asphere,ComputeTempAsphere)
 #endif