complete moving packages and styles around

src/fix_efield.h

@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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
+// clang-format off
+FixStyle(efield,FixEfield);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_EFIELD_H
+#define LMP_FIX_EFIELD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixEfield : public Fix {
+ public:
+  FixEfield(class LAMMPS *, int, char **);
+  ~FixEfield();
+  int setmask();
+  void init();
+  void setup(int);
+  void min_setup(int);
+  void post_force(int);
+  void post_force_respa(int, int, int);
+  void min_post_force(int);
+  double memory_usage();
+  double compute_scalar();
+  double compute_vector(int);
+
+ private:
+  double ex, ey, ez;
+  int varflag, iregion;
+  char *xstr, *ystr, *zstr, *estr;
+  char *idregion;
+  int xvar, yvar, zvar, evar, xstyle, ystyle, zstyle, estyle;
+  int ilevel_respa;
+  double qe2f;
+  int qflag, muflag;
+
+  int maxatom;
+  double **efield;
+
+  int force_flag;
+  double fsum[4], fsum_all[4];
+};
+
+}    // namespace LAMMPS_NS
+
+#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 efield does not exist
+
+Self-explanatory.
+
+E: Fix efield requires atom attribute q or mu
+
+The atom style defined does not have this attribute.
+
+E: Variable name for fix efield does not exist
+
+Self-explanatory.
+
+E: Variable for fix efield is invalid style
+
+The variable must be an equal- or atom-style variable.
+
+E: Region ID for fix aveforce does not exist
+
+Self-explanatory.
+
+E: Fix efield with dipoles cannot use atom-style variables
+
+This option is not supported.
+
+W: The minimizer does not re-orient dipoles when using fix efield
+
+This means that only the atom coordinates will be minimized,
+not the orientation of the dipoles.
+
+E: Cannot use variable energy with constant efield in fix efield
+
+LAMMPS computes the energy itself when the E-field is constant.
+
+E: Must use variable energy with fix efield
+
+You must define an energy when performing a minimization with a
+variable E-field.
+
+*/