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lammps/src/compute_atom_molecule.h
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compute_atom_molecule.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(atom/molecule,ComputeAtomMolecule)
#else
#ifndef LMP_COMPUTE_ATOM_MOLECULE_H
#define LMP_COMPUTE_ATOM_MOLECULE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeAtomMolecule : public Compute {
public:
ComputeAtomMolecule(class LAMMPS *, int, char **);
~ComputeAtomMolecule();
void init();
void compute_vector();
void compute_array();
double memory_usage();
private:
int nvalues,nmolecules;
tagint idlo,idhi;
int *which,*argindex,*value2index;
char **ids;
int nstride,maxatom;
double *vone;
double **aone;
double *scratch;
double *peratom;
void compute_one(int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute atom/molecule requires molecular atom style
Self-explanatory.
E: Compute ID for compute atom/molecule does not exist
Self-explanatory.
E: Compute atom/molecule compute does not calculate per-atom values
Self-explanatory.
E: Compute atom/molecule compute does not calculate a per-atom vector
Self-explanatory.
E: Compute atom/molecule compute does not calculate a per-atom array
Self-explanatory.
E: Compute atom/molecule compute array is accessed out-of-range
Self-explanatory.
E: Fix ID for compute atom/molecule does not exist
Self-explanatory.
E: Compute atom/molecule fix does not calculate per-atom values
Self-explanatory.
E: Compute atom/molecule fix does not calculate a per-atom vector
Self-explanatory.
E: Compute atom/molecule fix does not calculate a per-atom array
Self-explanatory.
E: Compute atom/molecule fix array is accessed out-of-range
Self-explanatory.
E: Variable name for compute atom/molecule does not exist
Self-explanatory.
E: Compute atom/molecule variable is not atom-style variable
Self-explanatory.
E: Molecule count changed in compute atom/molecule
Number of molecules must remain constant over time.
E: Fix used in compute atom/molecule not computed at compatible time
The fix must produce per-atom quantities on timesteps that the compute
needs them.
*/
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