85 lines
2.1 KiB
C++
85 lines
2.1 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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// clang-format off
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FixStyle(ave/histo,FixAveHisto);
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// clang-format on
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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 "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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~FixAveHisto() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void end_of_step() override;
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double compute_vector(int) override;
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double compute_array(int, int) override;
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protected:
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struct value_t {
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int which; // type of data: COMPUTE, FIX, VARIABLE
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int argindex; // 1-based index if data is vector, else 0
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std::string id; // compute/fix/variable ID
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union {
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class Compute *c;
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class Fix *f;
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int v;
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} val;
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};
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std::vector<value_t> values;
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int nvalues, nrepeat, nfreq, irepeat;
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bigint nvalid, nvalid_last;
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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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bigint 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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} // namespace LAMMPS_NS
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#endif
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#endif
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