/* ---------------------------------------------------------------------- This is the ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® DEM simulation engine, released by DCS Computing Gmbh, Linz, Austria http://www.dcs-computing.com, office@dcs-computing.com LIGGGHTS® is part of CFDEM®project: http://www.liggghts.com | http://www.cfdem.com Core developer and main author: Christoph Kloss, christoph.kloss@dcs-computing.com LIGGGHTS® is open-source, distributed under the terms of the GNU Public License, version 2 or later. It is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have received a copy of the GNU General Public License along with LIGGGHTS®. If not, see http://www.gnu.org/licenses . See also top-level README and LICENSE files. LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, the producer of the LIGGGHTS® software and the CFDEM®coupling software See http://www.cfdem.com/terms-trademark-policy for details. ------------------------------------------------------------------------- Contributing author and copyright for this file: This file is from LAMMPS LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. ------------------------------------------------------------------------- */ #ifdef FIX_CLASS FixStyle(ave/spatial,FixAveSpatial) #else #ifndef LMP_FIX_AVE_SPATIAL_H #define LMP_FIX_AVE_SPATIAL_H #include #include "fix.h" namespace LAMMPS_NS { class FixAveSpatial : public Fix { public: FixAveSpatial(class LAMMPS *, int, char **); ~FixAveSpatial(); int setmask(); void init(); void setup(int); void end_of_step(); double compute_array(int,int); double memory_usage(); void reset_timestep(bigint); private: int me,nvalues; int nrepeat,nfreq,irepeat; bigint nvalid; int ndim,normflag,regionflag,iregion,overwrite; char *tstring,*sstring,*idregion; int *which,*argindex,*value2index; char **ids; FILE *fp; FILE *fp2; bool write_ts_; class Region *region; int ave,nwindow,scaleflag; int norm,iwindow,window_limit; double xscale,yscale,zscale; double bin_volume; long filepos; int dim[3],originflag[3],nlayers[3]; double origin[3],delta[3]; double offset[3],invdelta[3]; int maxvar; double *varatom; int maxatom; int *bin; int nbins,maxbin; double **coord; double *count_one,*count_many,*count_sum; double **values_one,**values_many,**values_sum; double *count_total,**count_list; double **values_total,***values_list; int calcStd; int lowerLimit, upperLimit; void setup_bins(); void atom2bin1d(); void atom2bin2d(); void atom2bin3d(); bigint nextvalid(); }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Cannot use fix ave/spatial z for 2 dimensional model Self-explanatory. E: Same dimension twice in fix ave/spatial Self-explanatory. E: Region ID for fix ave/spatial does not exist Self-explanatory. E: Cannot open fix ave/spatial file %s The specified file cannot be opened. Check that the path and name are correct. E: Compute ID for fix ave/spatial does not exist Self-explanatory. E: Fix ave/spatial compute does not calculate per-atom values A compute used by fix ave/spatial must generate per-atom values. E: Fix ave/spatial compute does not calculate a per-atom vector A compute used by fix ave/spatial must generate per-atom values. E: Fix ave/spatial compute does not calculate a per-atom array Self-explanatory. E: Fix ave/spatial compute vector is accessed out-of-range The index for the vector is out of bounds. E: Fix ID for fix ave/spatial does not exist Self-explanatory. E: Fix ave/spatial fix does not calculate per-atom values A fix used by fix ave/spatial must generate per-atom values. E: Fix ave/spatial fix does not calculate a per-atom vector A fix used by fix ave/spatial must generate per-atom values. E: Fix ave/spatial fix does not calculate a per-atom array Self-explanatory. E: Fix ave/spatial fix vector is accessed out-of-range The index for the vector is out of bounds. E: Variable name for fix ave/spatial does not exist Self-explanatory. E: Fix ave/spatial variable is not atom-style variable A variable used by fix ave/spatial must generate per-atom values. E: Fix ave/spatial for triclinic boxes requires units reduced Self-explanatory. E: Fix ave/spatial settings invalid with changing box If the ave setting is "running" or "window" and the box size/shape changes during the simulation, then the units setting must be "reduced", else the number of bins may change. E: Fix for fix ave/spatial not computed at compatible time Fixes generate their values on specific timesteps. Fix ave/spatial is requesting a value on a non-allowed timestep. E: Fix ave/spatial missed timestep You cannot reset the timestep to a value beyond where the fix expects to next perform averaging. U: Use of fix ave/spatial with undefined lattice A lattice must be defined to use fix ave/spatial with units = lattice. */