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fix_setforce.h
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Mon, Nov 11, 07:46

fix_setforce.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 FIX_CLASS
FixStyle(setforce,FixSetForce)
#else
#ifndef LMP_FIX_SET_FORCE_H
#define LMP_FIX_SET_FORCE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixSetForce : public Fix {
public:
FixSetForce(class LAMMPS *, int, char **);
virtual ~FixSetForce();
int setmask();
virtual void init();
void setup(int);
void min_setup(int);
virtual void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_vector(int);
double memory_usage();
protected:
double xvalue,yvalue,zvalue;
int varflag,iregion;
char *xstr,*ystr,*zstr;
char *idregion;
int xvar,yvar,zvar,xstyle,ystyle,zstyle;
double foriginal[3],foriginal_all[3];
int force_flag;
int nlevels_respa;
int maxatom;
double **sforce;
};
}
#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: Region ID for fix setforce does not exist
Self-explanatory.
E: Variable name for fix setforce does not exist
Self-explanatory.
E: Variable for fix setforce is invalid style
Only equal-style variables can be used.
E: Cannot use non-zero forces in an energy minimization
Fix setforce cannot be used in this manner. Use fix addforce
instead.
*/

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