本文整理汇总了C++中Vec3d::set_sub方法的典型用法代码示例。如果您正苦于以下问题：C++ Vec3d::set_sub方法的具体用法？C++ Vec3d::set_sub怎么用？C++ Vec3d::set_sub使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Vec3d的用法示例。
在下文中一共展示了Vec3d::set_sub方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: sampleGridArroundAtoms
// sampleGridArroundAtoms
// takes from a 3D grid values at grid points which are in area between $atom_Rmin[i] to $atom_Rmaxs[i] distance from any i-th atom at position $atom_posp[i]
// if $canStore == true it will save values to $sampled_val and postions to $sampled_pos else it only returns number of gridpoints fullfilling the conditions
int sampleGridArroundAtoms(
int natoms, Vec3d * atom_pos_, double * atom_Rmin, double * atom_Rmax, bool * atom_mask,
double * sampled_val, Vec3d * sampled_pos_, bool canStore, bool pbc, bool show_where
){
Vec3d * atom_pos = (Vec3d*) atom_pos_;
Vec3d * sampled_pos = (Vec3d*) sampled_pos_;
int nx = GRID::n.x;
int ny = GRID::n.y;
int nz = GRID::n.z;
int nxy = ny * nx; // used in macro i3D( ia, ib, ic )
Vec3d rProbe; rProbe.set( 0.0, 0.0, 0.0 ); // we may shift here
int points_found = 0;
int nimg = 1; if (pbc) nimg = 27; // PBC ?
for ( int ia=0; ia<nx; ia++ ){
//printf( " ia %i \n", ia );
rProbe.add( GRID::dCell.a );
for ( int ib=0; ib<ny; ib++ ){
rProbe.add( GRID::dCell.b );
for ( int ic=0; ic<nz; ic++ ){
rProbe.add( GRID::dCell.c );
bool withinRmin = false;
bool withinRmax = false;
for ( int iimg=0; iimg<nimg; iimg++ ){
Vec3d cell_shift;
cell_shift.set_lincomb( images[iimg][0], images[iimg][1], images[iimg][2], GRID::cell.a, GRID::cell.b, GRID::cell.c );
for ( int iatom=0; iatom<natoms; iatom++ ){
Vec3d dr;
dr.set_sub( rProbe, atom_pos[iatom] );
dr.sub( cell_shift );
double r2 = dr.norm2();
double rmin = atom_Rmin[iatom];
double rmax = atom_Rmax[iatom];
if( r2<(rmax*rmax) ){
if( atom_mask[iatom] ){ withinRmax = true; }
if( r2<(rmin*rmin) ){ withinRmin = true; break; }
}
}
}
if( withinRmax && (!withinRmin) ){
if( canStore ){
sampled_val[points_found] = GRID::grid[ i3D( ia, ib, ic ) ];
if( show_where ) GRID::grid[ i3D( ia, ib, ic ) ] = +100.0d;
sampled_pos[points_found].set( rProbe );
}
points_found++;
}
}
rProbe.add_mul( GRID::dCell.c, -nz );
}
rProbe.add_mul( GRID::dCell.b, -ny );
}
return points_found;
}