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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 global scalar
double *vector; // computed global 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 size_vector; // N = size of global vector
int peratom_flag; // 0/1 if compute_peratom() function exists
int size_peratom; // 0 = scalar_atom, N = size of vector_atom
int extscalar; // 0/1 if scalar is intensive/extensive
int extvector; // 0/1/-1 if vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component
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
int pressatomflag; // 1 if Compute calculates per-atom virial
int peflag; // 1 if Compute calculates PE (uses Force energies)
int peatomflag; // 1 if Compute calculates per-atom PE
int tempbias; // 0/1 if Compute temp includes self/extra bias
char *id_pre; // ID of pre-compute the Compute may store
int timeflag; // 1 if Compute stores list of timesteps it's called on
int ntime; // # of entries in time list
int maxtime; // max # of entries time list can hold
int *tlist; // time list of steps the Compute is called on
int invoked_flag; // 1 if invoked or accessed this step, 0 if not
int invoked_scalar; // last timestep on which compute_scalar() was invoked
int invoked_vector; // ditto for compute_vector()
int invoked_peratom; // ditto for compute_peratom()
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)
Compute(class LAMMPS *, int, char **);
virtual ~Compute();
void modify_params(int, char **);
void reset_extra_dof();
virtual void init() = 0;
virtual void init_list(int, class NeighList *) {}
virtual double compute_scalar() {return 0.0;}
virtual void compute_vector() {}
virtual void compute_peratom() {}
virtual int pack_comm(int, int *, double *, int, 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 dof_remove(int) {return 0;}
virtual void remove_bias(int, double *) {}
virtual void remove_bias_all() {}
virtual void restore_bias(int, double *) {}
virtual void restore_bias_all() {}
void addstep(int);
int matchstep(int);
void clearstep();
virtual double memory_usage() {return 0.0;}
protected:
int extra_dof; // extra DOF for temperature computes
int dynamic; // recount atoms for temperature computes
int thermoflag; // 1 if include fix PE for PE computes
};
}
#endif
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