mirror of https://github.com/lammps/lammps.git
114 lines
3.2 KiB
C++
114 lines
3.2 KiB
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
/*------------------------------------------------------------------------
|
|
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;
|
|
|
|
int ndim;
|
|
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.
|
|
|
|
*/
|
|
|