89 lines
2.9 KiB
C++
89 lines
2.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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 FIX_CLASS
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FixStyle(orient/fcc,FixOrientFCC)
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#else
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#ifndef LMP_FIX_ORIENT_FCC_H
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#define LMP_FIX_ORIENT_FCC_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixOrientFCC : public Fix {
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public:
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struct Nbr { // neighbor info for each owned and ghost atom
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int n; // # of closest neighbors (up to 12)
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int id[12]; // IDs of each neighbor
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// if center atom is owned, these are local IDs
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// if center atom is ghost, these are global IDs
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double xismooth[12]; // distance weighting factor for each neighbors
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double dxi[12][3]; // d order-parameter / dx for each neighbor
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double duxi; // d Energy / d order-parameter for atom
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};
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struct Sort { // data structure for sorting to find 12 closest
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int id; // ID of neighbor atom
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double rsq; // distance between center and neighbor atom
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double delta[3]; // displacement between center and neighbor atom
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double xismooth; // distance weighting factor
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};
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FixOrientFCC(class LAMMPS *, int, char **);
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~FixOrientFCC();
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int setmask();
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void init();
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void init_list(int, class NeighList *);
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void setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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double compute_scalar();
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int pack_comm(int, int *, double *, int, int *);
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void unpack_comm(int, int, double *);
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double memory_usage();
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private:
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int me;
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double PI;
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int nlevels_respa;
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int direction_of_motion; // 1 = center shrinks, 0 = center grows
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int nstats; // stats output every this many steps
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double a; // lattice parameter
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double Vxi; // potential value
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double uxif_low; // cut-off fraction, low order parameter
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double uxif_high; // cut-off fraction, high order parameter
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char *xifilename, *chifilename; // file names for 2 crystal orientations
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bool use_xismooth;
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double Rxi[12][3],Rchi[12][3],half_xi_chi_vec[2][6][3];
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double xiid,xi0,xi1,xicutoffsq,cutsq,added_energy,total_added_e;
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int half_fcc_nn,nmax;
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Nbr *nbr;
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Sort *sort;
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class NeighList *list;
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void find_best_ref(double *, int, double &, double *);
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static int compare(const void *, const void *);
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};
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}
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#endif
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#endif
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