145 lines
3.5 KiB
C++
145 lines
3.5 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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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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// clang-format off
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FixStyle(ave/correlate,FixAveCorrelate);
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// clang-format on
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#else
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#ifndef LMP_FIX_AVE_CORRELATE_H
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#define LMP_FIX_AVE_CORRELATE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveCorrelate : public Fix {
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public:
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FixAveCorrelate(class LAMMPS *, int, char **);
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~FixAveCorrelate() 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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private:
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int me, nvalues;
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int nrepeat, nfreq;
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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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int type, ave, startstep, overwrite;
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double prefactor;
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bigint filepos;
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int firstindex; // index in values ring of earliest time sample
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int lastindex; // index in values ring of latest time sample
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int nsample; // number of time samples in values ring
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int npair; // number of correlation pairs to calculate
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int *count;
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double **values, **corr;
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int *save_count; // saved values at Nfreq for output via compute_array()
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double **save_corr;
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void accumulate();
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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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/* 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: Cannot open fix ave/correlate 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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E: Compute ID for fix ave/correlate does not exist
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Self-explanatory.
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E: Fix ave/correlate compute does not calculate a scalar
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Self-explanatory.
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E: Fix ave/correlate compute does not calculate a vector
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Self-explanatory.
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E: Fix ave/correlate compute vector is accessed out-of-range
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The index for the vector is out of bounds.
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E: Fix ID for fix ave/correlate does not exist
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Self-explanatory.
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E: Fix ave/correlate fix does not calculate a scalar
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Self-explanatory.
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E: Fix ave/correlate fix does not calculate a vector
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Self-explanatory.
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E: Fix ave/correlate fix vector is accessed out-of-range
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The index for the vector is out of bounds.
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E: Fix for fix ave/correlate not computed at compatible time
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Fixes generate their values on specific timesteps. Fix ave/correlate
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is requesting a value on a non-allowed timestep.
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E: Variable name for fix ave/correlate does not exist
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Self-explanatory.
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E: Fix ave/correlate variable is not equal-style variable
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Self-explanatory.
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E: Fix ave/correlate variable is not vector-style variable
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UNDOCUMENTED
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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/correlate
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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 correlation data
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Something in the output to the file triggered an error.
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*/
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