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lammps/src/USER-SMD/fix_smd_setvel.h
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fix_smd_setvel.h
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/* ----------------------------------------------------------------------
*
* *** Smooth Mach Dynamics ***
*
* This file is part of the USER-SMD package for LAMMPS.
* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
*
* ----------------------------------------------------------------------- */
/* -*- 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(smd/setvelocity,FixSMDSetVel)
#else
#ifndef LMP_FIX_SMD_SET_VELOCITY_H
#define LMP_FIX_SMD_SET_VELOCITY_H
#include "fix.h"
namespace LAMMPS_NS {
class FixSMDSetVel : public Fix {
public:
FixSMDSetVel(class LAMMPS *, int, char **);
~FixSMDSetVel();
int setmask();
void init();
void setup(int);
void min_setup(int);
//void initial_integrate(int);
void post_force(int);
double compute_vector(int);
double memory_usage();
private:
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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