0820ebc143
- use MathSpecial::square(x) instead of pow(x,2) for improved precision and handling of small and negative numbers - remove unused include statements - no need to refetch the compute in every step. during init() is sufficient
61 lines
1.6 KiB
C++
61 lines
1.6 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(gyration/shape,ComputeGyrationShape)
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#else
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#ifndef LMP_COMPUTE_GYRATION_SHAPE_H
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#define LMP_COMPUTE_GYRATION_SHAPE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeGyrationShape : public Compute {
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public:
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char *id_gyration; // fields accessed by other classes
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ComputeGyrationShape(class LAMMPS *, int, char **);
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~ComputeGyrationShape();
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void init();
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void compute_vector();
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private:
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class Compute *c_gyration;
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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 ID does not exist for compute gyration/shape
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Self-explanatory. Provide a valid compute ID
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E: Compute gyration/shape compute ID does not point to a gyration compute
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Self-explanatory. Provide an ID of a compute gyration command.
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*/
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