git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6790 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_restrain.h

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+/* ----------------------------------------------------------------------
+   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(restrain,FixRestrain)
+
+#else
+
+#ifndef LMP_FIX_RESTRAIN_H
+#define LMP_FIX_RESTRAIN_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixRestrain : public Fix {
+ public:
+  FixRestrain(class LAMMPS *, int, char **);
+  ~FixRestrain();
+  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 compute_scalar();
+
+ private:
+  int nlevels_respa;
+  int n_bonds, rstyle;
+  double k_start, k_stop, energy, energy_all;
+  int **atom_id;
+  double *target, *cos_shift, *sin_shift;
+
+  void restrain_dihedral();
+};
+
+}
+
+#endif
+#endif