forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4933 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
d5ed648cb7
commit
d757f67a85
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@ -14,7 +14,8 @@ OBJ = $(SRC:.cpp=.o)
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# Package variables
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PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
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kspace manybody meam molecule opt peri poems reax replica shock xtc
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kspace manybody meam molecule opt peri poems reax replica \
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shock srd xtc
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PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \
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user-ewaldn user-imd user-smd
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@ -0,0 +1,15 @@
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# Install/unInstall package files in LAMMPS
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if (test $1 == 1) then
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cp fix_srd.cpp ..
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cp fix_srd.h ..
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elif (test $1 == 0) then
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rm ../fix_srd.cpp
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rm ../fix_srd.h
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fi
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,212 @@
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/* ----------------------------------------------------------------------
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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(srd,FixSRD)
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#else
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#ifndef LMP_FIX_SRD_H
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#define LMP_FIX_SRD_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixSRD : public Fix {
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public:
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FixSRD(class LAMMPS *, int, char **);
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~FixSRD();
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int setmask();
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void init();
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void setup(int);
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void pre_neighbor();
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void post_force(int);
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double compute_vector(int);
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double memory_usage();
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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private:
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int me,nprocs;
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int bigexist,biggroup,biggroupbit;
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int collidestyle,lamdaflag,overlap,insideflag,exactflag,maxbounceallow;
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int cubicflag,shiftuser,shiftseed,shiftflag,streamflag;
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double gridsrd,gridsearch,lamda,radfactor,cubictol;
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int triclinic,change_size,change_shape;
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double dt_big,dt_srd;
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double mass_big,mass_srd;
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double temperature_srd;
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double sigma;
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double srd_per_cell;
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double dmax,vmax,vmaxsq;
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double maxbigdiam,minbigdiam;
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double dist_bigghost;
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// for orthogonal box, these are in box units
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// for triclinic box, these are in lamda units
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double srdlo[3],srdhi[3]; // SRDs must stay inside
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double srdlo_reneigh[3],srdhi_reneigh[3]; // SRDs trigger a reneigh
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int dimension;
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int initflag,setupflag,reneighflag;
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class RanMars *random;
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class RanPark *randomshift;
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// stats
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int ncheck,ncollide,ninside,nrescale,reneighcount;
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int nbounce,bouncemaxnum,bouncemax;
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int stats_flag;
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int srd_bin_count;
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double srd_bin_temp;
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double stats[12],stats_all[12];
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double **flocal; // local ptrs to atom force and torque
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double **tlocal;
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// info to store for each owned and ghost big particle
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struct Big {
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int index; // local index or particle in atom arrays
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int type; // SPHERE or ELLIPSOID
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int typesphere; // SPHERE_SHAPE or SPHERE_RADIUS
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int typeangular; // ANGULAR_OMEGA or ANGULAR_ANGMOM
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double radius,radsq; // radius of sphere
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double aradsqinv; // 3 ellipsoid radii
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double bradsqinv;
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double cradsqinv;
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double cutbinsq; // add big to bin if within this distance
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double omega[3]; // current omega for sphere or ellipsoid
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double ex[3],ey[3],ez[3]; // current orientation vecs for ellipsoid
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};
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Big *biglist; // list of info for each owned & ghost big particle
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int any_ellipsoids; // 1 if any big particles are ellipsoids
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int torqueflag; // 1 if any big particle is torqued
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// current size of particle-based arrays
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int nbig; // # of big particles, owned + ghost
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int nmax;
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int maxbig; // max number of big particles, owned + ghost
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// bins for SRD velocity remap, shifting and communication
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// binsize and inv are in lamda units for triclinic
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int nbins1,nbin1x,nbin1y,nbin1z;
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double binsize1x,binsize1y,binsize1z;
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double bininv1x,bininv1y,bininv1z;
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struct BinAve {
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int owner; // 1 if I am owner of this bin, 0 if not
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int n; // # of SRD particles in bin
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double xctr[3]; // center point of bin, only used for triclinic
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double vave[3]; // sum of v components for SRD particles in bin
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double random; // random value if I am owner
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};
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struct BinComm {
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int nsend,nrecv; // # of bins to send/recv
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int sendproc,recvproc; // who to send/recv to/from
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int *sendlist,*recvlist; // list of bins to send/recv
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};
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struct BinShift {
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int commflag; // 1 if this shift requires any comm
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int nbins,nbinx,nbiny,nbinz; // extent of my bins
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int maxbinsq,maxvbin;
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int binlo[3],binhi[3]; // extent of my bins in global array
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double corner[3]; // lower,left corner to offset from
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// corner is in lamda units for triclinic
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BinAve *vbin; // my bins
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BinComm bcomm[6]; // bin communication pattern for overlaps
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};
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BinShift shifts[2]; // 0 = no shift, 1 = shift
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int maxbin1;
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int *binhead; // 1st SRD particle in each bin
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int *binnext; // next SRD particle in same bin
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int maxbuf;
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double *sbuf1,*sbuf2; // buffers for send/recv of velocity bin data
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double *rbuf1,*rbuf2;
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// bins and stencil for collision searching for SRDs & big particles
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int nbins2,nbin2x,nbin2y,nbin2z;
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int maxbin2;
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double binsize2x,binsize2y,binsize2z;
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double bininv2x,bininv2y,bininv2z;
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double xblo2,yblo2,zblo2;
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int *nbinbig; // # of big particles overlapping each bin
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int **binbig; // indices of big particles overlapping each bin
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int *binsrd; // which bin each SRD particle is in
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int nstencil; // # of bins in stencil
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int maxstencil; // max # of bins stencil array can hold
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int **stencil; // list of 3d bin offsets a big particle can overlap
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void reset_velocities();
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void vbin_comm(int);
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void vbin_pack(BinAve *, int, int *, double *);
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void vbin_unpack(double *, BinAve *, int, int *);
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void collisions_single();
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void collisions_multi();
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int inside_sphere(double *, double *, Big *);
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int inside_ellipsoid(double *, double *, Big *);
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double collision_sphere_exact(double *, double *, double *, double *,
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Big *, double *, double *, double *);
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void collision_sphere_inexact(double *, double *,
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Big *, double *, double *, double *);
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double collision_ellipsoid_exact(double *, double *, double *, double *,
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Big *, double *, double *, double *);
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void collision_ellipsoid_inexact(double *, double *,
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Big *, double *, double *, double *);
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void slip_sphere(double *, double *, double *, double *);
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void slip_ellipsoid(double *, double *, double *, Big *,
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double *, double *, double *);
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void noslip(double *, double *, double *, Big *,
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double *, double *, double *);
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void force_torque(double *, double *, double *,
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double *, double *, double *);
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int update_srd(int, double, double *, double *, double *, double *);
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void parameterize();
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void setup_velocity_bins();
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void setup_velocity_shift(int, int);
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void setup_search_bins();
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void setup_search_stencil();
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void big_static();
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void big_dynamic();
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double point_bin_distance(double *, int, int, int);
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double bin_bin_distance(int, int, int);
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void exyz_from_q(double *, double *, double *, double *);
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void omega_from_mq(double *, double *, double *, double *,
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double, double *, double *);
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void velocity_stats(int);
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double distance(int, int);
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void print_collision(int, int, int, double, double,
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double *, double *, double *);
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};
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}
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#endif
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#endif
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