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compute_gyration_molecule.h
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Wed, Sep 4, 01:35

compute_gyration_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(gyration/molecule,ComputeGyrationMolecule)
#else
#ifndef LMP_COMPUTE_GYRATION_MOLECULE_H
#define LMP_COMPUTE_GYRATION_MOLECULE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeGyrationMolecule : public Compute {
public:
ComputeGyrationMolecule(class LAMMPS *, int, char **);
~ComputeGyrationMolecule();
void init();
void compute_vector();
void compute_array();
double memory_usage();
private:
int tensor;
int nmolecules;
tagint idlo,idhi;
double *massproc,*masstotal;
double **com,**comall;
double *rg;
double **rgt;
void molcom();
};
}
#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 gyration/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute gyration/molecule
Number of molecules must remain constant over time.
*/

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