git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_temp_profile.h

@@ -0,0 +1,59 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef COMPUTE_TEMP_PROFILE_H
+#define COMPUTE_TEMP_PROFILE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTempProfile : public Compute {
+ public:
+  ComputeTempProfile(class LAMMPS *, int, char **);
+  ~ComputeTempProfile();
+  void init();
+  double compute_scalar();
+  void compute_vector();
+
+  void remove_bias(int, double *);
+  void remove_bias_all();
+  void restore_bias(int, double *);
+  void restore_bias_all();
+  double memory_usage();
+
+ private:
+  int xflag,yflag,zflag,ncount;
+  int nbinx,nbiny,nbinz,nbins;
+  int ivx,ivy,ivz;
+  int fix_dof;
+  double tfactor;
+
+  int box_change,triclinic;
+  int *periodicity;
+  double *boxlo,*boxhi,*prd;
+  double invdelta[3];
+
+  int maxatom;
+  int *bin;
+  double **vbin,**binave;
+  
+  void dof_compute();
+  void bin_average();
+  void bin_setup();
+  void bin_assign();
+};
+
+}
+
+#endif