git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@255 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute.h

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+/* ----------------------------------------------------------------------
+   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_H
+#define COMPUTE_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class Compute : protected Pointers {
+ public:
+  char *id,*style;
+  int igroup,groupbit;
+
+  double scalar;            // computed scalar
+  double *vector;           // computed vector
+  double *scalar_atom;      // computed per-atom scalar
+  double **vector_atom;     // computed per-atom vector
+
+  int scalar_flag;          // 0/1 if compute_scalar() function exists
+  int vector_flag;          // 0/1 if compute_vector() function exists
+  int peratom_flag;         // 0/1 if compute_peratom() function exists
+  int size_vector;          // N = size of vector
+  int size_peratom;         // 0 = just scalar_atom, N = size of vector_atom
+
+  int extensive;      // 0/1 if scalar,vector are intensive/extensive values
+  int tempflag;       // 1 if Compute can be used as temperature
+                      // must have both compute_scalar, compute_vector
+  int pressflag;      // 1 if Compute can be used as pressure (uses virial)
+                      // must have both compute_scalar, compute_vector
+  char *id_pre;       // ID of Compute that needs to be computed before this
+  double dof;         // degrees-of-freedom for temperature
+
+  int comm_forward;     // size of forward communication (0 if none)
+  int comm_reverse;     // size of reverse communication (0 if none)
+  int neigh_half_once;  // 1 if requires half neighbor lists
+  int neigh_full_once;  // 1 if requires full neighbor lists
+
+  Compute(class LAMMPS *, int, char **);
+  virtual ~Compute();
+  void modify_params(int, char **);
+  virtual void init() = 0;
+  virtual double compute_scalar() {return 0.0;}
+  virtual void compute_vector() {}
+  virtual void compute_peratom() {}
+
+  virtual int pack_comm(int, int *, double *, int *) {return 0;}
+  virtual void unpack_comm(int, int, double *) {}
+  virtual int pack_reverse_comm(int, int, double *) {return 0;}
+  virtual void unpack_reverse_comm(int, int *, double *) {}
+
+  virtual int memory_usage() {return 0;}
+
+ protected:
+  int extra_dof,dynamic;
+};
+
+}
+
+#endif