127 lines
2.8 KiB
C++
127 lines
2.8 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(atom/molecule,ComputeAtomMolecule)
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#else
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#ifndef LMP_COMPUTE_ATOM_MOLECULE_H
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#define LMP_COMPUTE_ATOM_MOLECULE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeAtomMolecule : public Compute {
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public:
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ComputeAtomMolecule(class LAMMPS *, int, char **);
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~ComputeAtomMolecule();
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void init();
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void compute_vector();
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void compute_array();
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double memory_usage();
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private:
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int nvalues,nmolecules;
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int idlo,idhi;
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int *which,*argindex,*value2index;
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char **ids;
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int nstride,maxatom;
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double *vone;
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double **aone;
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double *scratch;
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double *peratom;
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void compute_one(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 atom/molecule requires molecular atom style
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Self-explanatory.
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E: Compute ID for compute atom/molecule does not exist
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Self-explanatory.
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E: Compute atom/molecule compute does not calculate per-atom values
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Self-explanatory.
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E: Compute atom/molecule compute does not calculate a per-atom vector
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Self-explanatory.
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E: Compute atom/molecule compute does not calculate a per-atom array
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Self-explanatory.
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E: Compute atom/molecule compute array is accessed out-of-range
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Self-explanatory.
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E: Fix ID for compute atom/molecule does not exist
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Self-explanatory.
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E: Compute atom/molecule fix does not calculate per-atom values
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Self-explanatory.
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E: Compute atom/molecule fix does not calculate a per-atom vector
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Self-explanatory.
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E: Compute atom/molecule fix does not calculate a per-atom array
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Self-explanatory.
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E: Compute atom/molecule fix array is accessed out-of-range
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Self-explanatory.
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E: Variable name for compute atom/molecule does not exist
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Self-explanatory.
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E: Compute atom/molecule variable is not atom-style variable
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Self-explanatory.
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E: Molecule count changed in compute atom/molecule
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Number of molecules must remain constant over time.
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E: Fix used in compute atom/molecule not computed at compatible time
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The fix must produce per-atom quantities on timesteps that the compute
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needs them.
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*/
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