git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10957 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-MISC/fix_ti_rs.h

@@ -0,0 +1,60 @@
+/* ----------------------------------------------------------------------
+   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(ti/rs,FixTIRS)
+
+#else
+
+#ifndef LMP_FIX_TI_RS_H
+#define LMP_FIX_TI_RS_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTIRS : public Fix {
+ public:
+  FixTIRS(class LAMMPS *, int, char **);
+  ~FixTIRS();
+  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);
+  virtual void initial_integrate(int);
+  double compute_vector(int);
+
+ private:
+  double switch_func(double);
+  double dswitch_func(double);
+
+  double lambda;       // Coupling parameter.
+  double dlambda;      // Lambda variation with t.
+  double l_initial;    // Lambda initial value.
+  double l_final;      // Lambda final value.
+  double linfo[2];     // Current lambda status.
+  int    t_switch;     // Total switching steps.
+  int    t_equil;      // Equilibration time.
+  int    t0;           // Initial time.
+  int    sf;           // Switching function option.
+  int    nlevels_respa;
+};
+
+}
+
+#endif
+#endif