Commit 982883cb authored by Leonardo Solis's avatar Leonardo Solis
Browse files

intra contrib print

parent e6dc04f8
......@@ -555,9 +555,11 @@ void gpu_calc_gradient(
// Getting atom IDs
uint atom1_id = intraE_contributors_const[3*contributor_counter];
uint atom2_id = intraE_contributors_const[3*contributor_counter+1];
//printf ("%-5u %-5u %-5u\n", contributor_counter, atom1_id, atom2_id);
/*
printf ("%-5u %-5u %-5u\n", contributor_counter, atom1_id, atom2_id);
*/
// Calculating vector components of vector going
// from first atom's to second atom's coordinates
float subx = calc_coords_x[atom1_id] - calc_coords_x[atom2_id];
......@@ -576,6 +578,7 @@ void gpu_calc_gradient(
// Getting type IDs
uint atom1_typeid = atom_types_const[atom1_id];
uint atom2_typeid = atom_types_const[atom2_id];
//printf ("%-5u %-5u %-5u\n", contributor_counter, atom1_id, atom2_id);
// Calculating van der Waals / hydrogen bond term
gradient_per_intracontributor[contributor_counter] += native_divide (-12*VWpars_AC_const[atom1_typeid * dockpars_num_of_atypes+atom2_typeid],
......
// Gradient-based steepest descent minimizer
// Alternative to Solis-Wetts
#define DEBUG_MINIMIZER
//#define DEBUG_MINIMIZER
#define TRANGENE_ALPHA 1E-3//1E-8
#define ROTAGENE_ALPHA 1E-8//1E-15
......
......@@ -400,7 +400,7 @@ filled with clock() */
blocksPerGridForEachLSEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
printf("dockpars.num_of_intraE_contributors:%u\n", dockpars.num_of_intraE_contributors);
printf("dockpars.rotbondlist_length:%u\n", dockpars.rotbondlist_length);
......@@ -461,6 +461,27 @@ filled with clock() */
unsigned int ite_cnt = 0;
#endif
// Addded for printing intracontributor_pairs (autodockdevpy)
for (unsigned int intrapair_cnt=0;
intrapair_cnt<dockpars.num_of_intraE_contributors;
intrapair_cnt++) {
if (intrapair_cnt == 0) {
printf("%-10s %-10s %-10s\n", "#pair", "#atom1", "#atom2");
}
printf ("%-10u %-10u %-10u\n", intrapair_cnt,
KerConst.intraE_contributors_const[3*intrapair_cnt],
KerConst.intraE_contributors_const[3*intrapair_cnt+1]);
}
// Kernel1
setKernelArg(kernel1,0, sizeof(dockpars.num_of_atoms), &dockpars.num_of_atoms);
setKernelArg(kernel1,1, sizeof(dockpars.num_of_atypes), &dockpars.num_of_atypes);
......
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