forked from lijiext/lammps
234 lines
4.9 KiB
C++
234 lines
4.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(ave/histo,FixAveHisto)
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#else
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#ifndef LMP_FIX_AVE_HISTO_H
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#define LMP_FIX_AVE_HISTO_H
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#include <stdio.h>
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveHisto : public Fix {
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public:
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FixAveHisto(class LAMMPS *, int, char **);
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virtual ~FixAveHisto();
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int setmask();
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void init();
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void setup(int);
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virtual void end_of_step();
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double compute_vector(int);
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double compute_array(int,int);
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protected:
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int me,nvalues;
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int nrepeat,nfreq,irepeat;
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bigint nvalid,nvalid_last;
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int *which,*argindex,*value2index;
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char **ids;
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FILE *fp;
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double lo,hi,binsize,bininv;
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int kind,beyond,overwrite;
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long filepos;
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double stats[4],stats_total[4],stats_all[4];
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double **stats_list;
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int nbins;
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double *bin,*bin_total,*bin_all;
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double **bin_list;
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double *coord;
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double *vector;
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int maxatom;
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int ave,nwindow,startstep,mode;
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char *title1,*title2,*title3;
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int iwindow,window_limit;
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void bin_one(double);
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void bin_vector(int, double *, int);
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void bin_atoms(double *, int);
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void options(int, int, char **);
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bigint nextvalid();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute ID for fix ave/histo does not exist
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Self-explanatory.
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E: Fix ID for fix ave/histo does not exist
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Self-explanatory.
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E: Fix ave/histo input is invalid compute
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Self-explanatory.
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E: Fix ave/histo input is invalid fix
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Self-explanatory.
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E: Fix ave/histo input is invalid variable
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Self-explanatory.
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E: Fix ave/histo inputs are not all global, peratom, or local
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All inputs in a single fix ave/histo command must be of the
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same style.
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E: Fix ave/histo cannot input per-atom values in scalar mode
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Self-explanatory.
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E: Fix ave/histo cannot input local values in scalar mode
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a global scalar
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a global vector
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Self-explanatory.
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E: Fix ave/histo compute vector is accessed out-of-range
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a global array
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Self-explanatory.
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E: Fix ave/histo compute array is accessed out-of-range
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Self-explanatory.
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E: Fix ave/histo compute does not calculate per-atom values
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a per-atom vector
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/histo compute does not calculate local values
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a local vector
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Self-explanatory.
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E: Fix ave/histo compute does not calculate a local array
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a global scalar
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a global vector
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Self-explanatory.
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E: Fix ave/histo fix vector is accessed out-of-range
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Self-explanatory.
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E: Fix for fix ave/histo not computed at compatible time
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Fixes generate their values on specific timesteps. Fix ave/histo is
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requesting a value on a non-allowed timestep.
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E: Fix ave/histo fix does not calculate a global array
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Self-explanatory.
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E: Fix ave/histo fix array is accessed out-of-range
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Self-explanatory.
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E: Fix ave/histo fix does not calculate per-atom values
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a per-atom vector
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/histo fix does not calculate local values
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a local vector
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Self-explanatory.
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E: Fix ave/histo fix does not calculate a local array
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Self-explanatory.
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E: Variable name for fix ave/histo does not exist
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Self-explanatory.
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E: Error writing file header
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Something in the output to the file triggered an error.
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E: Invalid timestep reset for fix ave/histo
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Resetting the timestep has invalidated the sequence of timesteps this
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fix needs to process.
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E: Error writing out histogram data
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Something in the output to the file triggered an error.
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E: Cannot open fix ave/histo file %s
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The specified file cannot be opened. Check that the path and name are
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correct.
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*/
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