Grid initialization code

[davors]

Would it be possible to provide some explanation as to why is the following code needed?

docking-plp-openCL/src/kernels/kernelInitGrid.cl

Line 47 in 21eabf5

if(xyzID == 0) {

I find it strange that the first cell is initialized to a score of 50.

[te2445]

If an atom coordinate is not inside docking site, then c_site check will fail.

docking-plp-openCL/src/kernels/grid.cl

Line 46 in 21eabf5

int check = (c[0] > min[0] && c[0] < max[0] &&

If this check fails, value grid[0].point[classification] will be used, which is set to c_site penalty (50.0).

docking-plp-openCL/src/kernels/grid.cl

Line 7 in 21eabf5

#define GET_GRID(gi) grid[(check>0)*gi].point[classification]

This is how c_site penalty is calculated at the moment. It would probably be faster to replace grid[0] with an if statement.