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compute_group_group.h
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Tue, Jun 11, 18:10

compute_group_group.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(group/group,ComputeGroupGroup)
#else
#ifndef LMP_COMPUTE_GROUP_GROUP_H
#define LMP_COMPUTE_GROUP_GROUP_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeGroupGroup : public Compute {
public:
ComputeGroupGroup(class LAMMPS *, int, char **);
~ComputeGroupGroup();
void init();
void init_list(int, class NeighList *);
double compute_scalar();
void compute_vector();
private:
char *group2;
int jgroup,jgroupbit,othergroupbit;
double **cutsq;
double e_self,e_correction;
int pairflag,kspaceflag,boundaryflag,molflag;
class Pair *pair;
class NeighList *list;
class KSpace *kspace;
void pair_contribution();
void kspace_contribution();
void kspace_correction();
};
}
#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 group/group group ID does not exist
Self-explanatory.
E: No pair style defined for compute group/group
Cannot calculate group interactions without a pair style defined.
E: Pair style does not support compute group/group
The pair_style does not have a single() function, so it cannot be
invoked by the compute group/group command.
E: No Kspace style defined for compute group/group
Self-explanatory.
E: Kspace style does not support compute group/group
Self-explanatory.
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
Self-explanatory.
*/

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