184 lines
4.4 KiB
C++
184 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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FixStyle(ave/spatial,FixAveSpatial)
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#else
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#ifndef LMP_FIX_AVE_SPATIAL_H
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#define LMP_FIX_AVE_SPATIAL_H
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#include "stdio.h"
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveSpatial : public Fix {
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public:
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FixAveSpatial(class LAMMPS *, int, char **);
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~FixAveSpatial();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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double compute_array(int,int);
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double memory_usage();
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void reset_timestep(bigint);
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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;
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int ndim,normflag,regionflag,iregion,overwrite;
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char *tstring,*sstring,*idregion;
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int *which,*argindex,*value2index;
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char **ids;
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FILE *fp;
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class Region *region;
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int ave,nwindow,scaleflag;
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int norm,iwindow,window_limit;
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double xscale,yscale,zscale;
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double bin_volume;
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long filepos;
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int dim[3],originflag[3],nlayers[3];
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double origin[3],delta[3];
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double offset[3],invdelta[3];
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int maxvar;
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double *varatom;
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int maxatom;
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int *bin;
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int nbins,maxbin;
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double **coord;
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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 setup_bins();
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void atom2bin1d();
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void atom2bin2d();
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void atom2bin3d();
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bigint nextvalid();
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};
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}
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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 use fix ave/spatial z for 2 dimensional model
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Self-explanatory.
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E: Same dimension twice in fix ave/spatial
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Self-explanatory.
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E: Region ID for fix ave/spatial does not exist
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Self-explanatory.
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E: Cannot open fix ave/spatial 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/spatial does not exist
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Self-explanatory.
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E: Fix ave/spatial compute does not calculate per-atom values
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A compute used by fix ave/spatial must generate per-atom values.
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E: Fix ave/spatial compute does not calculate a per-atom vector
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A compute used by fix ave/spatial must generate per-atom values.
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E: Fix ave/spatial compute does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/spatial 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/spatial does not exist
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Self-explanatory.
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E: Fix ave/spatial fix does not calculate per-atom values
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A fix used by fix ave/spatial must generate per-atom values.
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E: Fix ave/spatial fix does not calculate a per-atom vector
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A fix used by fix ave/spatial must generate per-atom values.
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E: Fix ave/spatial fix does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/spatial 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: Variable name for fix ave/spatial does not exist
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Self-explanatory.
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E: Fix ave/spatial variable is not atom-style variable
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A variable used by fix ave/spatial must generate per-atom values.
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E: Fix ave/spatial for triclinic boxes requires units reduced
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Self-explanatory.
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E: Fix ave/spatial settings invalid with changing box
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If the ave setting is "running" or "window" and the box size/shape
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changes during the simulation, then the units setting must be
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"reduced", else the number of bins may change.
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E: Fix for fix ave/spatial not computed at compatible time
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Fixes generate their values on specific timesteps. Fix ave/spatial is
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requesting a value on a non-allowed timestep.
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E: Fix ave/spatial missed timestep
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You cannot reset the timestep to a value beyond where the fix
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expects to next perform averaging.
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U: Use of fix ave/spatial with undefined lattice
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A lattice must be defined to use fix ave/spatial with units = lattice.
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*/
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