94 lines
2.5 KiB
C++
94 lines
2.5 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/chunk,FixAveChunk);
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// clang-format on
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#else
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#ifndef LMP_FIX_AVE_CHUNK_H
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#define LMP_FIX_AVE_CHUNK_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveChunk : public Fix {
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public:
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FixAveChunk(class LAMMPS *, int, char **);
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~FixAveChunk() 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_array(int, int) override;
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double memory_usage() override;
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private:
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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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int normflag, scaleflag, overwrite, biasflag, colextra;
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bigint nvalid, nvalid_last;
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double adof, cdof;
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char *format, *format_user;
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char *tstring, *sstring, *id_bias;
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class Compute *tbias; // ptr to additional bias compute
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FILE *fp;
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int densityflag; // 1 if density/number or density/mass requested
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int volflag; // SCALAR/VECTOR for density normalization by volume
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double chunk_volume_scalar;
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double *chunk_volume_vec;
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int ave, nwindow;
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int normcount, iwindow, window_limit;
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int nchunk, maxchunk;
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char *idchunk;
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class ComputeChunkAtom *cchunk;
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int lockforever;
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bigint filepos;
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int maxvar;
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double *varatom;
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// one,many,sum vecs/arrays are used with a single Nfreq epoch
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// total,list vecs/arrays are used across epochs
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double *count_one, *count_many, *count_sum;
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double **values_one, **values_many, **values_sum;
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double *count_total, **count_list;
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double **values_total, ***values_list;
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void allocate();
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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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