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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/*------------------------------------------------------------------------
Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon)
--------------------------------------------------------------------------*/
#ifdef COMPUTE_CLASS
ComputeStyle(stress/mop/profile,ComputeStressMopProfile)
#else
#ifndef LMP_COMPUTE_STRESS_MOP_PROFILE_H
#define LMP_COMPUTE_STRESS_MOP_PROFILE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeStressMopProfile : public Compute {
public:
ComputeStressMopProfile(class LAMMPS *, int, char **);
virtual ~ComputeStressMopProfile();
void init();
void init_list(int, class NeighList *);
void compute_array();
private:
void compute_pairs();
void setup_bins();
int me,nvalues,dir;
int *which;
int originflag;
double origin,delta,offset,invdelta;
int nbins;
double **coord,**coordp;
double **values_local,**values_global;
double dt,nktv2p,ftm2v;
double area;
class NeighList *list;
};
}
#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 stress/mop/profile incompatible with simulation dimension
Compute stress/mop/profile only works with 3D simulations.
E: Compute stress/mop/profile incompatible with triclinic simulation box
Self-explanatory.
E: Compute stress/mop/profile requires a fixed simulation box
Compute stress/mop/profile is not compatible with any change of volume or shape
or boundary conditions of the simulation box.
E: No pair style is defined for compute stress/mop/profile
Self-explanatory. Compute stress/mop/profile requires the definition of a pair style.
E: Pair style does not support compute stress/mop/profile
The pair style does not have a single() function, so it can
not be invoked by compute stress/mop/profile.
E: Origin of bins for compute stress/mop/profile is out of bounds
Self-explanatory.
W: compute stress/mop/profile does not account for bond potentials
W: compute stress/mop/profile does not account for angle potentials
W: compute stress/mop/profile does not account for dihedral potentials
W: compute stress/mop/profile does not account for improper potentials
W: compute stress/mop/profile does not account for kspace contributions
Compute stress/mop/profile only accounts for pairwise additive interactions for
the computation of local stress tensor components.
*/