Commit 5bee4015 authored by lvs's avatar lvs
Browse files

removed wrong variable redefinition + improved comments

parent 029397e9
......@@ -262,7 +262,7 @@ void gpu_calc_gradient(
rotation_movingvec[1] = rotbonds_moving_vectors_const[3*rotbond_id+1];
rotation_movingvec[2] = rotbonds_moving_vectors_const[3*rotbond_id+2];
float rotation_angle = genotype[6+rotbond_id]*DEG_TO_RAD;
rotation_angle = genotype[6+rotbond_id]*DEG_TO_RAD;
// Performing additionally the first movement which
// is needed only if rotating around rotatable bond
......
......@@ -442,6 +442,7 @@ gradient_minimizer(
for(uint i = 0; i < dockpars_num_of_atoms; i++) {
if (i == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Coordinates calculated by calcgradient.cl");
printf("%-10s %-10s %-10s %-10s\n", "atom_id", "coords.x", "coords.y", "coords.z");
}
printf("%-10u %-10.6f %-10.6f %-10.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
......@@ -549,6 +550,7 @@ gradient_minimizer(
for(uint i = 0; i < dockpars_num_of_atoms; i++) {
if (i == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Coordinates calculated by calcenergy.cl");
printf("%-10s %-10s %-10s %-10s\n", "atom_id", "coords.x", "coords.y", "coords.z");
}
printf("%-10u %-10.6f %-10.6f %-10.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
......
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