59 lines
1.3 KiB
C++
59 lines
1.3 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef FIX_CLASS
|
|
|
|
FixStyle(vector,FixVector)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_VECTOR_H
|
|
#define LMP_FIX_VECTOR_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixVector : public Fix {
|
|
public:
|
|
FixVector(class LAMMPS *, int, char **);
|
|
~FixVector();
|
|
int setmask();
|
|
void init();
|
|
void setup(int);
|
|
void end_of_step();
|
|
double compute_vector(int);
|
|
double compute_array(int,int);
|
|
|
|
private:
|
|
int nvalues;
|
|
int *which,*argindex,*value2index;
|
|
char **ids;
|
|
|
|
bigint nextstep,initialstep;
|
|
|
|
int ncount; // # of values currently in growing vector or array
|
|
int ncountmax; // max # of values vector/array can hold
|
|
double *vector;
|
|
double **array;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
*/
|