130 lines
3.0 KiB
C++
130 lines
3.0 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 COMPUTE_CLASS
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ComputeStyle(property/local,ComputePropertyLocal)
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#else
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#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
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#define LMP_COMPUTE_PROPERTY_LOCAL_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePropertyLocal : public Compute {
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public:
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ComputePropertyLocal(class LAMMPS *, int, char **);
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~ComputePropertyLocal();
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void init();
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void init_list(int, class NeighList *);
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void compute_local();
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double memory_usage();
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private:
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int nvalues,kindflag,cutstyle;
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int nmax;
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double *vlocal;
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double **alocal;
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double *buf;
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class NeighList *list;
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int ncount;
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int **indices;
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int count_pairs(int, int);
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int count_bonds(int);
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int count_angles(int);
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int count_dihedrals(int);
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int count_impropers(int);
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void reallocate(int);
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typedef void (ComputePropertyLocal::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_patom1(int);
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void pack_patom2(int);
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void pack_ptype1(int);
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void pack_ptype2(int);
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void pack_batom1(int);
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void pack_batom2(int);
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void pack_btype(int);
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void pack_aatom1(int);
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void pack_aatom2(int);
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void pack_aatom3(int);
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void pack_atype(int);
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void pack_datom1(int);
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void pack_datom2(int);
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void pack_datom3(int);
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void pack_datom4(int);
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void pack_dtype(int);
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void pack_iatom1(int);
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void pack_iatom2(int);
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void pack_iatom3(int);
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void pack_iatom4(int);
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void pack_itype(int);
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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: Compute property/local cannot use these inputs together
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Only inputs that generate the same number of datums can be used
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together. E.g. bond and angle quantities cannot be mixed.
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E: Compute property/local does not (yet) work with atom_style template
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Self-explanatory.
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E: Compute property/local for property that isn't allocated
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Self-explanatory.
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E: Compute property/local requires atom attribute radius
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UNDOCUMENTED
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E: No pair style is defined for compute property/local
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Self-explanatory.
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E: Pair style does not support compute property/local
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The pair style does not have a single() function, so it can
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not be invoked by fix bond/swap.
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U: Invalid keyword in compute property/local command
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Self-explanatory.
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*/
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