190 lines
4.6 KiB
C++
190 lines
4.6 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(deposit,FixDeposit);
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// clang-format on
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#else
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#ifndef LMP_FIX_DEPOSIT_H
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#define LMP_FIX_DEPOSIT_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixDeposit : public Fix {
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public:
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FixDeposit(class LAMMPS *, int, char **);
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~FixDeposit();
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int setmask();
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void init();
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void setup_pre_exchange();
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void pre_exchange();
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void write_restart(FILE *);
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void restart(char *);
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void *extract(const char *, int &);
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private:
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int ninsert, ntype, nfreq, seed;
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int iregion, globalflag, localflag, maxattempt, rateflag, scaleflag, targetflag;
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int mode, rigidflag, shakeflag, idnext, distflag, orientflag;
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double lo, hi, deltasq, nearsq, rate, sigma;
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double vxlo, vxhi, vylo, vyhi, vzlo, vzhi;
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double xlo, xhi, ylo, yhi, zlo, zhi, xmid, ymid, zmid;
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double rx, ry, rz, tx, ty, tz;
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char *idregion;
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char *idrigid, *idshake;
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class Molecule **onemols;
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int nmol, natom_max;
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double *molfrac;
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double **coords;
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imageint *imageflags;
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class Fix *fixrigid, *fixshake;
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double oneradius;
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int ninserted;
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bigint nfirst;
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tagint maxtag_all, maxmol_all;
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class RanPark *random;
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void find_maxid();
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void options(int, char **);
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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: Invalid atom type in fix deposit command
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Self-explanatory.
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E: Must specify a region in fix deposit
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The region keyword must be specified with this fix.
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E: Fix deposit region does not support a bounding box
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Not all regions represent bounded volumes. You cannot use
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such a region with the fix deposit command.
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E: Fix deposit region cannot be dynamic
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Only static regions can be used with fix deposit.
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E: Deposition region extends outside simulation box
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Self-explanatory.
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E: Cannot use fix_deposit unless atoms have IDs
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Self-explanatory.
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E: Fix deposit molecule must have coordinates
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The defined molecule does not specify coordinates.
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E: Fix deposit molecule must have atom types
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The defined molecule does not specify atom types.
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E: Invalid atom type in fix deposit mol command
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The atom types in the defined molecule are added to the value
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specified in the create_atoms command, as an offset. The final value
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for each atom must be between 1 to N, where N is the number of atom
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types.
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E: Fix deposit molecule template ID must be same as atom_style template ID
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When using atom_style template, you cannot deposit molecules that are
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not in that template.
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E: Cannot use fix deposit rigid and not molecule
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Self-explanatory.
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E: Cannot use fix deposit shake and not molecule
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Self-explanatory.
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E: Cannot use fix deposit rigid and shake
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These two attributes are conflicting.
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E: Region ID for fix deposit does not exist
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Self-explanatory.
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E: Fix deposit rigid fix does not exist
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UNDOCUMENTED
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E: Fix deposit and fix rigid/small not using same molecule template ID
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Self-explanatory.
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E: Fix deposit shake fix does not exist
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Self-explanatory.
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E: Fix deposit and fix shake not using same molecule template ID
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Self-explanatory.
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W: Fix deposit near setting < possible overlap separation %g
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This test is performed for finite size particles with a diameter, not
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for point particles. The near setting is smaller than the particle
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diameter which can lead to overlaps.
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E: Unknown particle distribution in fix deposit
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UNDOCUMENTED
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W: Particle deposition was unsuccessful
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The fix deposit command was not able to insert as many atoms as
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needed. The requested volume fraction may be too high, or other atoms
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may be in the insertion region.
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E: Too many total atoms
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See the setting for bigint in the src/lmptype.h file.
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E: New atom IDs exceed maximum allowed ID
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See the setting for tagint in the src/lmptype.h file.
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E: Molecule template ID for fix deposit does not exist
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Self-explanatory.
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U: Fix pour rigid fix does not exist
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Self-explanatory.
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*/
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