forked from lijiext/lammps
71 lines
1.7 KiB
C++
71 lines
1.7 KiB
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(gyration/molecule,ComputeGyrationMolecule)
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#else
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#ifndef LMP_COMPUTE_GYRATION_MOLECULE_H
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#define LMP_COMPUTE_GYRATION_MOLECULE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeGyrationMolecule : public Compute {
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public:
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ComputeGyrationMolecule(class LAMMPS *, int, char **);
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~ComputeGyrationMolecule();
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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 tensor;
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int nmolecules;
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tagint idlo,idhi;
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double *massproc,*masstotal;
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double **com,**comall;
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double *rg;
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double **rgt;
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void molcom();
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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 gyration/molecule requires molecular atom style
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Self-explanatory.
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E: Molecule count changed in compute gyration/molecule
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Number of molecules must remain constant over time.
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*/
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