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lammps/lib/voro++/src/c_loops.cc
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// Voro++, a 3D cell-based Voronoi library
//
// Author : Chris H. Rycroft (LBL / UC Berkeley)
// Email : chr@alum.mit.edu
// Date : August 30th 2011
/** \file c_loops.cc
* \brief Function implementations for the loop classes. */
#include "c_loops.hh"
namespace voro {
/** Initializes a c_loop_subset object to scan over all particles within a
* given sphere.
* \param[in] (vx,vy,vz) the position vector of the center of the sphere.
* \param[in] r the radius of the sphere.
* \param[in] bounds_test whether to do detailed bounds checking. If this is
* false then the class will loop over all particles in
* blocks that overlap the given sphere. If it is true,
* the particle will only loop over the particles which
* actually lie within the sphere.
* \return True if there is any valid point to loop over, false otherwise. */
void c_loop_subset::setup_sphere(double vx,double vy,double vz,double r,bool bounds_test) {
if(bounds_test) {mode=sphere;v0=vx;v1=vy;v2=vz;v3=r*r;} else mode=no_check;
ai=step_int((vx-ax-r)*xsp);
bi=step_int((vx-ax+r)*xsp);
aj=step_int((vy-ay-r)*ysp);
bj=step_int((vy-ay+r)*ysp);
ak=step_int((vz-az-r)*zsp);
bk=step_int((vz-az+r)*zsp);
setup_common();
}
/** Initializes the class to loop over all particles in a rectangular subgrid
* of blocks.
* \param[in] (ai_,bi_) the subgrid range in the x-direction, inclusive of both
* ends.
* \param[in] (aj_,bj_) the subgrid range in the y-direction, inclusive of both
* ends.
* \param[in] (ak_,bk_) the subgrid range in the z-direction, inclusive of both
* ends.
* \return True if there is any valid point to loop over, false otherwise. */
void c_loop_subset::setup_intbox(int ai_,int bi_,int aj_,int bj_,int ak_,int bk_) {
ai=ai_;bi=bi_;aj=aj_;bj=bj_;ak=ak_;bk=bk_;
mode=no_check;
setup_common();
}
/** Sets up all of the common constants used for the loop.
* \return True if there is any valid point to loop over, false otherwise. */
void c_loop_subset::setup_common() {
if(!xperiodic) {
if(ai<0) {ai=0;if(bi<0) bi=0;}
if(bi>=nx) {bi=nx-1;if(ai>=nx) ai=nx-1;}
}
if(!yperiodic) {
if(aj<0) {aj=0;if(bj<0) bj=0;}
if(bj>=ny) {bj=ny-1;if(aj>=ny) aj=ny-1;}
}
if(!zperiodic) {
if(ak<0) {ak=0;if(bk<0) bk=0;}
if(bk>=nz) {bk=nz-1;if(ak>=nz) ak=nz-1;}
}
ci=ai;cj=aj;ck=ak;
di=i=step_mod(ci,nx);apx=px=step_div(ci,nx)*sx;
dj=j=step_mod(cj,ny);apy=py=step_div(cj,ny)*sy;
dk=k=step_mod(ck,nz);apz=pz=step_div(ck,nz)*sz;
inc1=di-step_mod(bi,nx);
inc2=nx*(ny+dj-step_mod(bj,ny))+inc1;
inc1+=nx;
ijk=di+nx*(dj+ny*dk);
q=0;
}
/** Starts the loop by finding the first particle within the container to
* consider.
* \return True if there is any particle to consider, false otherwise. */
bool c_loop_subset::start() {
while(co[ijk]==0) {if(!next_block()) return false;}
while(mode!=no_check&&out_of_bounds()) {
q++;
while(q>=co[ijk]) {q=0;if(!next_block()) return false;}
}
return true;
}
/** Initializes the class to loop over all particles in a rectangular box.
* \param[in] (xmin,xmax) the minimum and maximum x coordinates of the box.
* \param[in] (ymin,ymax) the minimum and maximum y coordinates of the box.
* \param[in] (zmin,zmax) the minimum and maximum z coordinates of the box.
* \param[in] bounds_test whether to do detailed bounds checking. If this is
* false then the class will loop over all particles in
* blocks that overlap the given box. If it is true, the
* particle will only loop over the particles which
* actually lie within the box.
* \return True if there is any valid point to loop over, false otherwise. */
void c_loop_subset::setup_box(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax,bool bounds_test) {
if(bounds_test) {mode=box;v0=xmin;v1=xmax;v2=ymin;v3=ymax;v4=zmin;v5=zmax;} else mode=no_check;
ai=step_int((xmin-ax)*xsp);
bi=step_int((xmax-ax)*xsp);
aj=step_int((ymin-ay)*ysp);
bj=step_int((ymax-ay)*ysp);
ak=step_int((zmin-az)*zsp);
bk=step_int((zmax-az)*zsp);
setup_common();
}
/** Computes whether the current point is out of bounds, relative to the
* current loop setup.
* \return True if the point is out of bounds, false otherwise. */
bool c_loop_subset::out_of_bounds() {
double *pp=p[ijk]+ps*q;
if(mode==sphere) {
double fx(*pp+px-v0),fy(pp[1]+py-v1),fz(pp[2]+pz-v2);
return fx*fx+fy*fy+fz*fz>v3;
} else {
double f(*pp+px);if(f<v0||f>v1) return true;
f=pp[1]+py;if(f<v2||f>v3) return true;
f=pp[2]+pz;return f<v4||f>v5;
}
}
/** Returns the next block to be tested in a loop, and updates the periodicity
* vector if necessary. */
bool c_loop_subset::next_block() {
if(i<bi) {
i++;
if(ci<nx-1) {ci++;ijk++;} else {ci=0;ijk+=1-nx;px+=sx;}
return true;
} else if(j<bj) {
i=ai;ci=di;px=apx;j++;
if(cj<ny-1) {cj++;ijk+=inc1;} else {cj=0;ijk+=inc1-nxy;py+=sy;}
return true;
} else if(k<bk) {
i=ai;ci=di;j=aj;cj=dj;px=apx;py=apy;k++;
if(ck<nz-1) {ck++;ijk+=inc2;} else {ck=0;ijk+=inc2-nxyz;pz+=sz;}
return true;
} else return false;
}
/** Extends the memory available for storing the ordering. */
void particle_order::add_ordering_memory() {
int *no=new int[size<<2],*nop=no,*opp=o;
while(opp<op) *(nop++)=*(opp++);
delete [] o;
size<<=1;o=no;op=nop;
}
}
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