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lammps/src/MISC/fix_orient_fcc.h
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fix_orient_fcc.h
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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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(orient/fcc,FixOrientFCC)
#else
#ifndef LMP_FIX_ORIENT_FCC_H
#define LMP_FIX_ORIENT_FCC_H
#include "fix.h"
namespace LAMMPS_NS {
class FixOrientFCC : public Fix {
public:
struct Nbr { // neighbor info for each owned and ghost atom
int n; // # of closest neighbors (up to 12)
tagint id[12]; // IDs of each neighbor
// if center atom is owned, these are local IDs
// if center atom is ghost, these are global IDs
double xismooth[12]; // distance weighting factor for each neighbors
double dxi[12][3]; // d order-parameter / dx for each neighbor
double duxi; // d Energy / d order-parameter for atom
};
struct Sort { // data structure for sorting to find 12 closest
int id; // local ID of neighbor atom
double rsq; // distance between center and neighbor atom
double delta[3]; // displacement between center and neighbor atom
double xismooth; // distance weighting factor
};
FixOrientFCC(class LAMMPS *, int, char **);
~FixOrientFCC();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_scalar();
int pack_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
double memory_usage();
private:
int me;
int nlevels_respa;
int direction_of_motion; // 1 = center shrinks, 0 = center grows
int nstats; // stats output every this many steps
double a; // lattice parameter
double Vxi; // potential value
double uxif_low; // cut-off fraction, low order parameter
double uxif_high; // cut-off fraction, high order parameter
char *xifilename, *chifilename; // file names for 2 crystal orientations
bool use_xismooth;
double Rxi[12][3],Rchi[12][3],half_xi_chi_vec[2][6][3];
double xiid,xi0,xi1,xicutoffsq,cutsq,added_energy;
int half_fcc_nn;
int nmax; // expose 2 per-atom quantities
double **order; // order param and normalized order param
Nbr *nbr;
Sort *sort;
class NeighList *list;
void find_best_ref(double *, int, double &, double *);
static int compare(const void *, const void *);
};
}
#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: Fix orient/fcc file open failed
The fix orient/fcc command could not open a specified file.
E: Fix orient/fcc file read failed
The fix orient/fcc command could not read the needed parameters from a
specified file.
E: Fix orient/fcc found self twice
The neighbor lists used by fix orient/fcc are messed up. If this
error occurs, it is likely a bug, so send an email to the
"developers"_http://lammps.sandia.gov/authors.html.
*/
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