Commit 80ac51df authored by lvs's avatar lvs
Browse files

cleaned smoothing in grad-intraE

parent 1c913820
......@@ -72,15 +72,9 @@ void gpu_calc_gradient(
__constant float* atom_charges_const,
__constant char* atom_types_const,
__constant char* intraE_contributors_const,
// -------------------------------------------
// Smoothed pairwise gradients
// -------------------------------------------
float dockpars_smooth,
__constant float* reqm,
__constant float* reqm_hbond,
// -------------------------------------------
__constant float* VWpars_AC_const,
__constant float* VWpars_BD_const,
__constant float* dspars_S_const,
......@@ -579,19 +573,7 @@ void gpu_calc_gradient(
// Calculating atomic distance
float atomic_distance = native_sqrt(subx*subx + suby*suby + subz*subz)*dockpars_grid_spacing;
/*
// -------------------------------------------
// Smoothed pairwise gradients
// -------------------------------------------
if (atomic_distance < 1.0f)
atomic_distance = 1.0f;
// -------------------------------------------
*/
// Calculating gradient contributions
/*
if ((atomic_distance < 8.0f) && (atomic_distance < 20.48f))
*/
if (atomic_distance < 8.0f)
{
// Getting type IDs
......
......@@ -403,15 +403,9 @@ gradient_minimizer(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
// -------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
......
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