/* ---------------------------------------------------------------------- LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat Transfer Simulations LIGGGHTS is part of the CFDEMproject www.liggghts.com | www.cfdem.com This file was modified with respect to the release in LAMMPS Modifications are Copyright 2009-2012 JKU Linz Copyright 2012- DCS Computing GmbH, Linz 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 directory. ------------------------------------------------------------------------- */ #include #include #include #include "region.h" #include "update.h" #include "domain.h" #include "lattice.h" #include "input.h" #include "variable.h" #include "error.h" #include "force.h" #include "random_park.h" #include "vector_liggghts.h" //NP modified C.K. #include "mpi_liggghts.h" //NP modified C.K. #include "math_extra_liggghts.h" //NP modified C.K. #include "comm.h" #define SMALL 1e-8 using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ Region::Region(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) { int n = strlen(arg[0]) + 1; id = new char[n]; strcpy(id,arg[0]); n = strlen(arg[1]) + 1; style = new char[n]; strcpy(style,arg[1]); varshape = 0; xstr = ystr = zstr = tstr = NULL; dx = dy = dz = 0.0; lastshape = lastdynamic = -1; random = NULL; //NP modified C.K. } /* ---------------------------------------------------------------------- */ Region::~Region() { delete [] id; delete [] style; delete [] xstr; delete [] ystr; delete [] zstr; delete [] tstr; //NP modified C.K. if (random) delete random; } /* ---------------------------------------------------------------------- */ void Region::init() { //NP modified C.K. seed = 3012211; if (xstr) { xvar = input->variable->find(xstr); if (xvar < 0) error->all(FLERR,"Variable name for region does not exist"); if (!input->variable->equalstyle(xvar)) error->all(FLERR,"Variable for region is invalid style"); } if (ystr) { yvar = input->variable->find(ystr); if (yvar < 0) error->all(FLERR,"Variable name for region does not exist"); if (!input->variable->equalstyle(yvar)) error->all(FLERR,"Variable for region is not equal style"); } if (zstr) { zvar = input->variable->find(zstr); if (zvar < 0) error->all(FLERR,"Variable name for region does not exist"); if (!input->variable->equalstyle(zvar)) error->all(FLERR,"Variable for region is not equal style"); } if (tstr) { tvar = input->variable->find(tstr); if (tvar < 0) error->all(FLERR,"Variable name for region does not exist"); if (!input->variable->equalstyle(tvar)) error->all(FLERR,"Variable for region is not equal style"); } } /* ---------------------------------------------------------------------- return 1 if region is dynamic, 0 if static only primitive regions define it here union/intersect regions have their own dynamic_check() ------------------------------------------------------------------------- */ int Region::dynamic_check() { if (dynamic || varshape) return 1; return 0; } /* ---------------------------------------------------------------------- called before looping over atoms with match() or surface() this insures any variables used by region are invoked once per timestep also insures variables are invoked by all procs even those w/out atoms necessary if equal-style variable invokes global operation with MPI_Allreduce, e.g. xcm() or count() ------------------------------------------------------------------------- */ void Region::prematch() { if (varshape) shape_update(); if (dynamic) pretransform(); } /* ---------------------------------------------------------------------- determine if point x,y,z is a match to region volume XOR computes 0 if 2 args are the same, 1 if different note that inside() returns 1 for points on surface of region thus point on surface of exterior region will not match if region has variable shape, invoke shape_update() once per timestep if region is dynamic, apply inverse transform to x,y,z unmove first, then unrotate, so don't have to change rotation point caller is responsible for wrapping this call with modify->clearstep_compute() and modify->addstep_compute() if needed ------------------------------------------------------------------------- */ int Region::match(double x, double y, double z) { if (varshape && update->ntimestep != lastshape) { shape_update(); lastshape = update->ntimestep; } if (dynamic) inverse_transform(x,y,z); return !(inside(x,y,z) ^ interior); } /* ---------------------------------------------------------------------- generate list of contact points for interior or exterior regions if region has variable shape, invoke shape_update() once per timestep if region is dynamic: before: inverse transform x,y,z (unmove, then unrotate) after: forward transform contact point xs,yx,zs (rotate, then move), then reset contact delx,dely,delz based on new contact point no need to do this if no rotation since delxyz doesn't change caller is responsible for wrapping this call with modify->clearstep_compute() and modify->addstep_compute() if needed ------------------------------------------------------------------------- */ int Region::surface(double x, double y, double z, double cutoff) { int ncontact; double xs,ys,zs; double xnear[3],xorig[3]={}; if (varshape && update->ntimestep != lastshape) { shape_update(); lastshape = update->ntimestep; } if (dynamic) { xorig[0] = x; xorig[1] = y; xorig[2] = z; inverse_transform(x,y,z); } xnear[0] = x; xnear[1] = y; xnear[2] = z; if (interior) ncontact = surface_interior(xnear,cutoff); else ncontact = surface_exterior(xnear,cutoff); if (rotateflag && ncontact) { for (int i = 0; i < ncontact; i++) { xs = xnear[0] - contact[i].delx; ys = xnear[1] - contact[i].dely; zs = xnear[2] - contact[i].delz; forward_transform(xs,ys,zs); contact[i].delx = xorig[0] - xs; contact[i].dely = xorig[1] - ys; contact[i].delz = xorig[2] - zs; } } return ncontact; } /* ---------------------------------------------------------------------- add a single contact at Nth location in contact array x = particle position xp,yp,zp = region surface point ------------------------------------------------------------------------- */ void Region::add_contact(int n, double *x, double xp, double yp, double zp) { double delx = x[0] - xp; double dely = x[1] - yp; double delz = x[2] - zp; contact[n].r = sqrt(delx*delx + dely*dely + delz*delz); contact[n].delx = delx; contact[n].dely = dely; contact[n].delz = delz; } /* ---------------------------------------------------------------------- pre-compute dx,dy,dz and theta for a moving/rotating region called once for the region before per-atom loop, via prematch() ------------------------------------------------------------------------- */ void Region::pretransform() { if (moveflag) { if (xstr) dx = input->variable->compute_equal(xvar); if (ystr) dy = input->variable->compute_equal(yvar); if (zstr) dz = input->variable->compute_equal(zvar); } if (rotateflag) theta = input->variable->compute_equal(tvar); } /* ---------------------------------------------------------------------- transform a point x,y,z in region space to moved space rotate first (around original P), then displace ------------------------------------------------------------------------- */ void Region::forward_transform(double &x, double &y, double &z) { if (rotateflag) { if (update->ntimestep != lastdynamic) theta = input->variable->compute_equal(tvar); rotate(x,y,z,theta); } if (moveflag) { if (update->ntimestep != lastdynamic) { if (xstr) dx = input->variable->compute_equal(xvar); if (ystr) dy = input->variable->compute_equal(yvar); if (zstr) dz = input->variable->compute_equal(zvar); } x += dx; y += dy; z += dz; } lastdynamic = update->ntimestep; } /* ---------------------------------------------------------------------- transform a point x,y,z in moved space back to region space undisplace first, then unrotate (around original P) ------------------------------------------------------------------------- */ void Region::inverse_transform(double &x, double &y, double &z) { if (moveflag) { if (update->ntimestep != lastdynamic) { if (xstr) dx = input->variable->compute_equal(xvar); if (ystr) dy = input->variable->compute_equal(yvar); if (zstr) dz = input->variable->compute_equal(zvar); } x -= dx; y -= dy; z -= dz; } if (rotateflag) { if (update->ntimestep != lastdynamic) theta = input->variable->compute_equal(tvar); rotate(x,y,z,-theta); } lastdynamic = update->ntimestep; } /* ---------------------------------------------------------------------- rotate x,y,z by angle via right-hand rule around point and runit normal sign of angle determines whether rotating forward/backward in time return updated x,y,z R = vector axis of rotation P = point = point to rotate around R0 = runit = unit vector for R X0 = x,y,z = initial coord of atom D = X0 - P = vector from P to X0 C = (D dot R0) R0 = projection of D onto R, i.e. Dparallel A = D - C = vector from R line to X0, i.e. Dperp B = R0 cross A = vector perp to A in plane of rotation, same len as A A,B define plane of circular rotation around R line new x,y,z = P + C + A cos(angle) + B sin(angle) ------------------------------------------------------------------------- */ void Region::rotate(double &x, double &y, double &z, double angle) { double a[3],b[3],c[3],d[3],disp[3]; double sine = sin(angle); double cosine = cos(angle); d[0] = x - point[0]; d[1] = y - point[1]; d[2] = z - point[2]; double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2]; c[0] = x0dotr * runit[0]; c[1] = x0dotr * runit[1]; c[2] = x0dotr * runit[2]; a[0] = d[0] - c[0]; a[1] = d[1] - c[1]; a[2] = d[2] - c[2]; b[0] = runit[1]*a[2] - runit[2]*a[1]; b[1] = runit[2]*a[0] - runit[0]*a[2]; b[2] = runit[0]*a[1] - runit[1]*a[0]; disp[0] = a[0]*cosine + b[0]*sine; disp[1] = a[1]*cosine + b[1]*sine; disp[2] = a[2]*cosine + b[2]*sine; x = point[0] + c[0] + disp[0]; y = point[1] + c[1] + disp[1]; z = point[2] + c[2] + disp[2]; } /* ---------------------------------------------------------------------- parse optional parameters at end of region input line ------------------------------------------------------------------------- */ void Region::options(int narg, char **arg) { if (narg < 0) error->all(FLERR,"Illegal region command"); // option defaults interior = 1; scaleflag = 1; moveflag = rotateflag = 0; //NP modified C.K. seed = 3012211; int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"units") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal region command"); if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0; else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1; else error->all(FLERR,"Illegal region command"); iarg += 2; } else if (strcmp(arg[iarg],"side") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal region command"); if (strcmp(arg[iarg+1],"in") == 0) interior = 1; else if (strcmp(arg[iarg+1],"out") == 0) interior = 0; else error->all(FLERR,"Illegal region command"); iarg += 2; } else if (strcmp(arg[iarg],"move") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal region command"); if (strcmp(arg[iarg+1],"NULL") != 0) { if (strstr(arg[iarg+1],"v_") != arg[iarg+1]) error->all(FLERR,"Illegal region command"); int n = strlen(&arg[iarg+1][2]) + 1; xstr = new char[n]; strcpy(xstr,&arg[iarg+1][2]); } if (strcmp(arg[iarg+2],"NULL") != 0) { if (strstr(arg[iarg+2],"v_") != arg[iarg+2]) error->all(FLERR,"Illegal region command"); int n = strlen(&arg[iarg+2][2]) + 1; ystr = new char[n]; strcpy(ystr,&arg[iarg+2][2]); } if (strcmp(arg[iarg+3],"NULL") != 0) { if (strstr(arg[iarg+3],"v_") != arg[iarg+3]) error->all(FLERR,"Illegal region command"); int n = strlen(&arg[iarg+3][2]) + 1; zstr = new char[n]; strcpy(zstr,&arg[iarg+3][2]); } moveflag = 1; iarg += 4; } else if (strcmp(arg[iarg],"rotate") == 0) { if (iarg+8 > narg) error->all(FLERR,"Illegal region command"); if (strstr(arg[iarg+1],"v_") != arg[iarg+1]) error->all(FLERR,"Illegal region command"); int n = strlen(&arg[iarg+1][2]) + 1; tstr = new char[n]; strcpy(tstr,&arg[iarg+1][2]); point[0] = force->numeric(FLERR,arg[iarg+2]); point[1] = force->numeric(FLERR,arg[iarg+3]); point[2] = force->numeric(FLERR,arg[iarg+4]); axis[0] = force->numeric(FLERR,arg[iarg+5]); axis[1] = force->numeric(FLERR,arg[iarg+6]); axis[2] = force->numeric(FLERR,arg[iarg+7]); rotateflag = 1; iarg += 8; //NP modified C.K. } else if (strcmp(arg[iarg],"seed") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal region command"); seed = force->numeric(FLERR,arg[iarg+1]); iarg += 2; } else error->all(FLERR,"Illegal region command"); } //NP modified C.K. random = new RanPark(lmp,seed+comm->me); // error check if ((moveflag || rotateflag) && (strcmp(style,"union") == 0 || strcmp(style,"intersect") == 0)) error->all(FLERR,"Region union or intersect cannot be dynamic"); // setup scaling if (scaleflag) { xscale = domain->lattice->xlattice; yscale = domain->lattice->ylattice; zscale = domain->lattice->zlattice; } else xscale = yscale = zscale = 1.0; if (rotateflag) { point[0] *= xscale; point[1] *= yscale; point[2] *= zscale; } // runit = unit vector along rotation axis if (rotateflag) { double len = sqrt(axis[0]*axis[0] + axis[1]*axis[1] + axis[2]*axis[2]); if (len == 0.0) error->all(FLERR,"Region cannot have 0 length rotation vector"); runit[0] = axis[0]/len; runit[1] = axis[1]/len; runit[2] = axis[2]/len; } if (moveflag || rotateflag) dynamic = 1; else dynamic = 0; } /* ---------------------------------------------------------------------- */ //NP modified C.K. void Region::reset_random(int new_seed) { if(comm->me == 0 && screen) fprintf(screen,"INFO: Resetting random generator for region %s\n",id); random->reset(new_seed + comm->me); } /* ---------------------------------------------------------------------- */ //NP modified C.K. inline void Region::rand_bounds(bool subdomain_flag, double *lo, double *hi) { if(!bboxflag) error->one(FLERR,"Impossible to generate random points on region with incomputable bounding box"); if(subdomain_flag) { lo[0] = MathExtraLiggghts::max(extent_xlo,domain->sublo[0]); lo[1] = MathExtraLiggghts::max(extent_ylo,domain->sublo[1]); lo[2] = MathExtraLiggghts::max(extent_zlo,domain->sublo[2]); hi[0] = MathExtraLiggghts::min(extent_xhi,domain->subhi[0]); hi[1] = MathExtraLiggghts::min(extent_yhi,domain->subhi[1]); hi[2] = MathExtraLiggghts::min(extent_zhi,domain->subhi[2]); if(lo[0] >= hi[0] || lo[1] >= hi[1] ||lo[2] >= hi[2]) error->one(FLERR,"Impossible to generate random points on wrong sub-domain"); } else { vectorConstruct3D(lo, extent_xlo,extent_ylo,extent_zlo ); vectorConstruct3D(hi, extent_xhi,extent_yhi,extent_zhi ); } /*NL*/// if (screen) fprintf(screen,"lo %f %f %f hi %f %f %f\n",lo[0],lo[1],lo[2],hi[0],hi[1],hi[2]); } /* ---------------------------------------------------------------------- */ //NP modified C.K. //NP generates a random point within the region void Region::generate_random(double *pos,bool subdomain_flag) { double lo[3],hi[3],diff[3]; rand_bounds(subdomain_flag,lo,hi); vectorSubtract3D(hi,lo,diff); do { pos[0] = lo[0] + random->uniform()*diff[0]; pos[1] = lo[1] + random->uniform()*diff[1]; pos[2] = lo[2] + random->uniform()*diff[2]; if (dynamic) forward_transform(pos[0],pos[1],pos[2]); } while(!match(pos[0],pos[1],pos[2])); /*NL*///if (screen) fprintf(screen,"SUCCESS\n"); } /* ---------------------------------------------------------------------- */ //NP modified C.K. // generates a random point within the region and has a min distance from surface // i.e. generate random point in region "shrunk" by cut void Region::generate_random_shrinkby_cut(double *pos,double cut,bool subdomain_flag) { double lo[3],hi[3],diff[3]; rand_bounds(subdomain_flag,lo,hi); vectorSubtract3D(hi,lo,diff); if((extent_xhi-extent_xlo < 2.*cut) || (extent_yhi-extent_ylo < 2.*cut) || (extent_zhi-extent_zlo < 2.*cut)) error->one(FLERR,"Impossible to generate random points within region - region too small " "(smaller than twice the particle cutoff)"); do { pos[0] = lo[0] + random->uniform()*diff[0]; pos[1] = lo[1] + random->uniform()*diff[1]; pos[2] = lo[2] + random->uniform()*diff[2]; /*NL*/// if (screen) fprintf(screen,"cut %f\n",cut); /*NL*/// if (screen) printVec3D(screen,"diff",diff); if (dynamic) forward_transform(pos[0],pos[1],pos[2]); } // pos has to be within region, but not within cut of region surface while(!match(pos[0],pos[1],pos[2]) || match_cut(pos,cut)); } /* ---------------------------------------------------------------------- */ //NP modified C.K. // generate a point inside region OR within a minimum distance from surface void Region::generate_random_expandby_cut(double *pos,double cut,bool subdomain_flag) { double lo[3],hi[3],diff[3]; rand_bounds(subdomain_flag,lo,hi); vectorSubtract3D(hi,lo,diff); do { pos[0] = lo[0] + random->uniform()*diff[0]; pos[1] = lo[1] + random->uniform()*diff[1]; pos[2] = lo[2] + random->uniform()*diff[2]; if (dynamic) forward_transform(pos[0],pos[1],pos[2]); } // pos has to be within region or within a distance (=cut) to region while( !match_expandby_cut(pos,cut) ); } /* ---------------------------------------------------------------------- */ //NP modified C.K. //NP test if point inside region AND within a minimum distance from surface int Region::match_cut(double *pos,double cut) { double x[3]; //NP modified R.B. vectorCopy3D(pos,x); if (dynamic) inverse_transform(x[0],x[1],x[2]); if(interior) return surface_interior(x,cut); else return surface_exterior(x,cut); } /* ---------------------------------------------------------------------- */ //NP modified C.K. //NP test if a point is within cut of region surface int Region::match_expandby_cut(double *pos,double cut) { double x[3]; //NP modified R.B. vectorCopy3D(pos,x); if (dynamic) inverse_transform(x[0],x[1],x[2]); if(interior) return (match(pos[0],pos[1],pos[2]) || surface_exterior(x,cut)); else return (match(pos[0],pos[1],pos[2]) || surface_interior(x,cut)); } /* ---------------------------------------------------------------------- */ //NP modified C.K. //NP test if a point is within cut of region surface int Region::match_shrinkby_cut(double *pos,double cut) { double x[3]; //NP modified R.B. vectorCopy3D(pos,x); if (dynamic) inverse_transform(x[0],x[1],x[2]); if(interior) return (match(pos[0],pos[1],pos[2]) && !surface_interior(x,cut) ); else return (match(pos[0],pos[1],pos[2]) && !surface_exterior(x,cut) ); } /* ---------------------------------------------------------------------- */ //NP modified C.K. void Region::volume_mc(int n_test,bool cutflag,double cut,double &vol_global,double &vol_local) { double pos[3],vol_bbox, vol_local_all; int n_in_local = 0, n_in_global = 0, n_in_global_all; // impossible to calculate volume if bbox non-existent if(!bboxflag) { vol_global = vol_local = 0.; return; } for(int i = 0; i < n_test; i++) { pos[0] = extent_xlo + random->uniform() * (extent_xhi - extent_xlo); pos[1] = extent_ylo + random->uniform() * (extent_yhi - extent_ylo); pos[2] = extent_zlo + random->uniform() * (extent_zhi - extent_zlo); if(!domain->is_in_domain(pos)) continue; // point is in region // assume every proc can evaluate this //NP assumption not valid for region tetmesh? if(!cutflag) { if(match(pos[0],pos[1],pos[2])) { n_in_global++; if(domain->is_in_subdomain(pos)) n_in_local++; } } else { if(match(pos[0],pos[1],pos[2])) { n_in_global++; if(domain->is_in_subdomain(pos) && !match_cut(pos,cut) ) n_in_local++; } } } MPI_Sum_Scalar(n_in_global,n_in_global_all,world); if(n_in_global_all == 0) error->all(FLERR,"Unable to calculate region volume. Possible sources of error: \n" " (a) region volume is too small or out of domain\n" " (b) particles for insertion are too large when using all_in yes\n" " (c) region is 2d, but should be 3d"); vol_bbox = (extent_xhi - extent_xlo) * (extent_yhi - extent_ylo) * (extent_zhi - extent_zlo); // return calculated values vol_global = static_cast(n_in_global_all)/static_cast(n_test*comm->nprocs) * vol_bbox; vol_local = static_cast(n_in_local )/static_cast(n_test) * vol_bbox; //NP sum of local volumes will not be equal to global volume because of //NP different random generator states and in case of all in yes //NP correct this now MPI_Sum_Scalar(vol_local,vol_local_all,world); if(vol_local_all < 1e-10) error->all(FLERR,"Unable to calculate region volume. Possible sources of error: \n" " (a) region volume is too small or out of domain\n" " (b) particles for insertion are too large when using all_in yes\n" " (c) region is 2d, but should be 3d\n"); vol_local *= (vol_global/vol_local_all); /*NL*/ //if (screen) fprintf(screen,"local vol %f global vol %f n_test %d n_in_local %d n_in_global_all %d\n", /*NL*/ // vol_local,vol_global,n_test,n_in_local,n_in_global_all); /*NL*/ //if (screen) fprintf(screen,"bbox extend x %f %f y %f %f z % f %f\n",extent_xlo,extent_xhi,extent_ylo,extent_yhi,extent_zlo,extent_zhi); } /* ---------------------------------------------------------------------- */ //NP modified C.K. int Region::bbox_extends_outside_box() { double min[3],max[3]; vectorConstruct3D(min,extent_xlo+SMALL,extent_ylo+SMALL,extent_zlo+SMALL); vectorConstruct3D(max,extent_xhi-SMALL,extent_yhi-SMALL,extent_zhi-SMALL); return (!(domain->is_in_domain(min)) || !(domain->is_in_domain(max))); }