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/* -*- 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 COMPUTE_CLASS
ComputeStyle(temp/profile,ComputeTempProfile)
#else
#ifndef LMP_COMPUTE_TEMP_PROFILE_H
#define LMP_COMPUTE_TEMP_PROFILE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempProfile : public Compute {
public:
ComputeTempProfile(class LAMMPS *, int, char **);
~ComputeTempProfile();
void init();
void setup();
double compute_scalar();
void compute_vector();
void compute_array();
void remove_bias(int, double *);
void remove_bias_thr(int, double *, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_thr(int, double *, double *);
void restore_bias_all();
double memory_usage();
private:
int xflag,yflag,zflag,ncount,outflag;
int nbinx,nbiny,nbinz,nbins;
int ivx,ivy,ivz;
double tfactor;
int box_change,triclinic;
int *periodicity;
double *boxlo,*boxhi,*prd;
double invdelta[3];
int maxatom;
int *bin;
double **vbin,**binave;
double *tbin,*tbinall;
void dof_compute();
void bin_average();
void bin_setup();
void bin_assign();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute temp/profile cannot use vz for 2d systemx
Self-explanatory.
E: Compute temp/profile cannot bin z for 2d systems
Self-explanatory.
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/