110 lines
2.7 KiB
C++
110 lines
2.7 KiB
C++
/* -*- 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(append/atoms,FixAppendAtoms)
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#else
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#ifndef FIX_APPEND_ATOMS_H
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#define FIX_APPEND_ATOMS_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAppendAtoms : public Fix {
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public:
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FixAppendAtoms(class LAMMPS *, int, char **);
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~FixAppendAtoms();
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int setmask();
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void setup(int);
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void pre_exchange();
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void initial_integrate(int);
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void post_force(int);
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private:
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int get_spatial();
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int spatflag, xloflag, xhiflag, yloflag, yhiflag, zloflag, zhiflag;
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int ranflag, tempflag, xseed, tseed;
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double ranx, rany, ranz, t_target, t_period, t_extent;
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class RanMars *randomx;
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class RanMars *randomt;
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int scaleflag, freq;
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int nbasis;
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int *basistype;
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int advance,advance_sum;
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double size,spatlead;
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char *spatialid;
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double tfactor;
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double *gfactor1,*gfactor2;
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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: Fix append/atoms requires a lattice be defined
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Use the lattice command for this purpose.
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E: Only zhi currently implemented for fix append/atoms
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Self-explanatory.
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E: Append boundary must be shrink/minimum
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The boundary style of the face where atoms are added
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must be of type m (shrink/minimum).
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E: Bad fix ID in fix append/atoms command
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The value of the fix_id for keyword spatial must start with the suffix
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f_.
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E: Invalid basis setting in fix append/atoms command
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The basis index must be between 1 to N where N is the number of basis
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atoms in the lattice. The type index must be between 1 to N where N
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is the number of atom types.
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E: Cannot use append/atoms in periodic dimension
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The boundary style of the face where atoms are added can not be of
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type p (periodic).
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E: Cannot append atoms to a triclinic box
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The simulation box must be defined with edges alligned with the
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Cartesian axes.
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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: Too many total atoms
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See the setting for bigint in the src/lmptype.h file.
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*/
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