git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/REPLICA/temper.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 COMMAND_CLASS
+
+CommandStyle(temper,Temper)
+
+#else
+
+#ifndef LMP_TEMPER_H
+#define LMP_TEMPER_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class Temper : protected Pointers {
+ public:
+  Temper(class LAMMPS *);
+  ~Temper();
+  void command(int, char **);
+
+ private:
+  int me,me_universe;          // my proc ID in world and universe
+  int iworld,nworlds;          // world info
+  double boltz;                // copy from output->boltz
+  MPI_Comm roots;              // MPI comm with 1 root proc from each world
+  class RanPark *ranswap,*ranboltz;  // RNGs for swapping and Boltz factor
+  int nevery;                  // # of timesteps between swaps
+  int nswaps;                  // # of tempering swaps to perform
+  int seed_swap;               // 0 = toggle swaps, n = RNG for swap direction
+  int seed_boltz;              // seed for Boltz factor comparison
+  int whichfix;                // index of temperature fix to use
+  int fixstyle;                // what kind of temperature fix is used
+
+  int my_set_temp;             // which set temp I am simulating
+  double *set_temp;            // static list of replica set temperatures
+  int *temp2world;             // temp2world[i] = world simulating set temp i
+  int *world2temp;             // world2temp[i] = temp simulated by world i
+  int *world2root;             // world2root[i] = root proc of world i
+
+  void scale_velocities(int, int);
+  void print_status();
+};
+
+}
+
+#endif
+#endif