211 lines
4.8 KiB
C++
211 lines
4.8 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/time,FixAveTime);
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// clang-format on
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#else
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#ifndef LMP_FIX_AVE_TIME_H
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#define LMP_FIX_AVE_TIME_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveTime : public Fix {
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public:
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FixAveTime(class LAMMPS *, int, char **);
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~FixAveTime() 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_scalar() override;
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double compute_vector(int) 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, irepeat;
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bigint nvalid, nvalid_last;
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int *which, *argindex, *value2index, *offcol;
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int *varlen; // 1 if value is from variable-length compute
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char **ids;
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FILE *fp;
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int nrows;
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int any_variable_length;
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int all_variable_length;
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int lockforever;
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int ave, nwindow, startstep, mode;
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int noff, overwrite;
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int *offlist;
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char *format, *format_user;
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char *title1, *title2, *title3;
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bigint filepos;
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int norm, iwindow, window_limit;
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double *vector;
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double *vector_total;
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double **vector_list;
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double *column;
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double **array;
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double **array_total;
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double ***array_list;
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int column_length(int);
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void invoke_scalar(bigint);
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void invoke_vector(bigint);
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void options(int, int, char **);
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void allocate_arrays();
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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: No values in fix ave/time command
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Self-explanatory.
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E: Invalid fix ave/time off column
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Self-explanatory.
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E: Compute ID for fix ave/time does not exist
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Self-explanatory.
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E: Fix ave/time compute does not calculate a scalar
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Self-explanatory.
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E: Fix ave/time compute does not calculate a vector
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Self-explanatory.
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E: Fix ave/time 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 ave/time compute does not calculate an array
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Self-explanatory.
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E: Fix ave/time compute array is accessed out-of-range
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An index for the array is out of bounds.
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E: Fix ID for fix ave/time does not exist
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Self-explanatory.
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E: Fix ave/time fix does not calculate a scalar
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Self-explanatory.
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E: Fix ave/time fix does not calculate a vector
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Self-explanatory.
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E: Fix ave/time fix vector cannot be variable length
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Self-explanatory.
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E: Fix ave/time 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/time not computed at compatible time
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Fixes generate their values on specific timesteps. Fix ave/time
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is requesting a value on a non-allowed timestep.
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E: Fix ave/time fix does not calculate an array
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Self-explanatory.
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E: Fix ave/time fix array cannot be variable length
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Self-explanatory.
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E: Fix ave/time fix array is accessed out-of-range
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An index for the array is out of bounds.
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E: Variable name for fix ave/time does not exist
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Self-explanatory.
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E: Fix ave/time variable is not equal-style variable
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Self-explanatory.
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E: Fix ave/time variable is not vector-style variable
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UNDOCUMENTED
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E: Fix ave/time mode vector variable cannot be indexed
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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: Fix ave/time cannot set output array intensive/extensive from these inputs
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One of more of the vector inputs has individual elements which are
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flagged as intensive or extensive. Such an input cannot be flagged as
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all intensive/extensive when turned into an array by fix ave/time.
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E: Invalid timestep reset for fix ave/time
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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 time averaged data
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Something in the output to the file triggered an error.
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E: Fix ave/time vector-style variable changed length
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UNDOCUMENTED
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E: Fix ave/time columns are inconsistent lengths
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Self-explanatory.
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E: Cannot open fix ave/time 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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U: Fix ave/time cannot use variable with vector mode
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Variables produce scalar values.
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*/
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