116 lines
3.7 KiB
C++
116 lines
3.7 KiB
C++
/* -*- 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/bcc,FixOrientBCC)
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#else
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#ifndef LMP_FIX_ORIENT_BCC_H
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#define LMP_FIX_ORIENT_BCC_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixOrientBCC : 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 8)
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tagint id[8]; // 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[8]; // distance weighting factor for each neighbors
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double dxi[8][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 8 closest
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int id; // local 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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FixOrientBCC(class LAMMPS *, int, char **);
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~FixOrientBCC();
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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_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_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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int ilevel_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[8][3],Rchi[8][3],half_xi_chi_vec[2][4][3];
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double xiid,xi0,xi1,xicutoffsq,cutsq,added_energy;
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int half_bcc_nn;
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int nmax; // expose 2 per-atom quantities
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double **order; // order param and normalized order param
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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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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix orient/bcc file open failed
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The fix orient/bcc command could not open a specified file.
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E: Fix orient/bcc file read failed
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The fix orient/bcc command could not read the needed parameters from a
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specified file.
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E: Fix orient/bcc found self twice
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The neighbor lists used by fix orient/bcc are messed up. If this
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error occurs, it is likely a bug, so send an email to the
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"developers"_http://lammps.sandia.gov/authors.html.
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*/
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