94 lines
2.4 KiB
C++
94 lines
2.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// clang-format off
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ComputeStyle(group/group,ComputeGroupGroup);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_GROUP_GROUP_H
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#define LMP_COMPUTE_GROUP_GROUP_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeGroupGroup : public Compute {
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public:
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ComputeGroupGroup(class LAMMPS *, int, char **);
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~ComputeGroupGroup() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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double compute_scalar() override;
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void compute_vector() override;
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private:
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char *group2;
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int jgroup, jgroupbit, othergroupbit;
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double **cutsq;
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double e_self, e_correction;
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int pairflag, kspaceflag, boundaryflag, molflag;
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class Pair *pair;
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class NeighList *list;
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class KSpace *kspace;
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void pair_contribution();
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void kspace_contribution();
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void kspace_correction();
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};
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} // namespace LAMMPS_NS
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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 group/group group ID does not exist
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Self-explanatory.
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E: Compute group/group molecule requires molecule IDs
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UNDOCUMENTED
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E: No pair style defined for compute group/group
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Cannot calculate group interactions without a pair style defined.
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E: Pair style does not support compute group/group
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The pair_style does not have a single() function, so it cannot be
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invoked by the compute group/group command.
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E: No Kspace style defined for compute group/group
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Self-explanatory.
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E: Kspace style does not support compute group/group
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Self-explanatory.
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W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
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Self-explanatory.
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*/
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