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lammps/src/compute_temp_deform.h
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compute_temp_deform.h
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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/deform,ComputeTempDeform)
#else
#ifndef LMP_COMPUTE_TEMP_DEFORM_H
#define LMP_COMPUTE_TEMP_DEFORM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempDeform : public Compute {
public:
ComputeTempDeform(class LAMMPS *, int, char **);
virtual ~ComputeTempDeform();
void init();
void setup();
virtual double compute_scalar();
virtual void compute_vector();
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
protected:
double tfactor;
virtual void dof_compute();
};
}
#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.
W: Using compute temp/deform with inconsistent fix deform remap option
Fix nvt/sllod assumes deforming atoms have a velocity profile provided
by "remap v" or "remap none" as a fix deform option.
W: Using compute temp/deform with no fix deform defined
This is probably an error, since it makes little sense to use
compute temp/deform in this case.
*/
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