102 lines
2.3 KiB
C++
102 lines
2.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(efield,FixEfield)
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#else
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#ifndef LMP_FIX_EFIELD_H
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#define LMP_FIX_EFIELD_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixEfield : public Fix {
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public:
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FixEfield(class LAMMPS *, int, char **);
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~FixEfield();
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int setmask();
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void init();
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void setup(int);
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void min_setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double memory_usage();
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double compute_scalar();
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double compute_vector(int);
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private:
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double ex,ey,ez;
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int varflag;
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char *xstr,*ystr,*zstr,*estr;
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int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle;
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int nlevels_respa;
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double qe2f;
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double fdotx;
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int qflag,muflag;
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int maxatom;
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double **efield;
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int force_flag;
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double fsum[4],fsum_all[4];
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix efield requires atom attribute q or mu
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Self-explanatory.
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E: Variable name for fix efield does not exist
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Self-explanatory.
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E: Variable for fix efield is invalid style
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Only equal-style or atom-style variables can be used.
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E: Fix efield with dipoles cannot use atom-style variables
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This feature is not yet supported.
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W: The minimizer does not re-orient dipoles when using fix efield
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Self-explanatory.
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E: Cannot use variable energy with constant efield in fix efield
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Self-explanatory.
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E: Must use variable energy with fix efield
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One or more variables are defined for fix efield, which require
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variable energy when using the minimizer.
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*/
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