101 lines
2.1 KiB
C++
101 lines
2.1 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(spring/chunk,FixSpringChunk)
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#else
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#ifndef LMP_FIX_SPRING_CHUNK_H
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#define LMP_FIX_SPRING_CHUNK_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixSpringChunk : public Fix {
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public:
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FixSpringChunk(class LAMMPS *, int, char **);
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~FixSpringChunk();
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int setmask();
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void init();
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void setup(int);
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void min_setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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void write_restart(FILE *);
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void restart(char *);
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double compute_scalar();
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private:
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int ilevel_respa;
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double k_spring;
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double esprings;
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char *idchunk,*idcom;
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int nchunk;
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double **com0,**fcom;
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class ComputeChunkAtom *cchunk;
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class ComputeCOMChunk *ccom;
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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: Chunk/atom compute does not exist for fix spring/chunk
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UNDOCUMENTED
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E: Fix spring/chunk does not use chunk/atom compute
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UNDOCUMENTED
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E: Com/chunk compute does not exist for fix spring/chunk
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UNDOCUMENTED
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E: Fix spring/chunk does not use com/chunk compute
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UNDOCUMENTED
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E: Fix spring chunk chunkID not same as comID chunkID
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UNDOCUMENTED
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U: R0 < 0 for fix spring command
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Equilibrium spring length is invalid.
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U: Fix spring couple group ID does not exist
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Self-explanatory.
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U: Two groups cannot be the same in fix spring couple
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Self-explanatory.
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*/
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