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Commit bc2a3ba8 authored by lvs's avatar lvs
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improved more readability

parent 0ee425c6
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device/calcgradient.cl
View file @ bc2a3ba8
......@@ -801,9 +801,9 @@ void gpu_calc_gradient(
if (atom_cnt == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Gradients: inter and intra");
printf("%-10s %-13s %-13s %-13s %-5s %-13s %-13s %-13s\n", "atom_id", "grad_intER.x", "grad_intER.y", "grad_intER.z", "|", "grad_intRA.x", "grad_intRA.y", "grad_intRA.z");
printf("%10s %13s %13s %13s %5s %13s %13s %13s\n", "atom_id", "grad_intER.x", "grad_intER.y", "grad_intER.z", "|", "grad_intRA.x", "grad_intRA.y", "grad_intRA.z");
}
printf("%-10u %-13.6f %-13.6f %-13.6f %-5s %-13.6f %-13.6f %-13.6f\n", atom_cnt, gradient_inter_x[atom_cnt], gradient_inter_y[atom_cnt], gradient_inter_z[atom_cnt], "|", gradient_intra_x[atom_cnt], gradient_intra_y[atom_cnt], gradient_intra_z[atom_cnt]);
printf("%10u %13.6f %13.6f %13.6f %5s %13.6f %13.6f %13.6f\n", atom_cnt, gradient_inter_x[atom_cnt], gradient_inter_y[atom_cnt], gradient_inter_z[atom_cnt], "|", gradient_intra_x[atom_cnt], gradient_intra_y[atom_cnt], gradient_intra_z[atom_cnt]);
#endif
// Re-using "gradient_inter_*" for total gradient (inter+intra)
......@@ -819,9 +819,9 @@ void gpu_calc_gradient(
if (atom_cnt == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Gradients: total = inter + intra");
printf("%-10s %-13s %-13s %-13s\n", "atom_id", "grad.x", "grad.y", "grad.z");
printf("%10s %13s %13s %13s\n", "atom_id", "grad.x", "grad.y", "grad.z");
}
printf("%-10u %-13.6f %-13.6f %-13.6f \n", atom_cnt, gradient_inter_x[atom_cnt], gradient_inter_y[atom_cnt], gradient_inter_z[atom_cnt]);
printf("%10u %13.6f %13.6f %13.6f \n", atom_cnt, gradient_inter_x[atom_cnt], gradient_inter_y[atom_cnt], gradient_inter_z[atom_cnt]);
#endif
}
......@@ -921,9 +921,9 @@ void gpu_calc_gradient(
if (lig_atom_id == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Torque: atom-based accumulation of torque");
printf("%-10s %-10s %-10s %-10s %-5s %-12s %-12s %-12s %-5s %-11s %-11s %-11s\n", "atom_id", "r.x", "r.y", "r.z", "|", "force.x", "force.y", "force.z", "|", "torque.x", "torque.y", "torque.z");
printf("%10s %10s %10s %10s %5s %12s %12s %12s %5s %11s %11s %11s\n", "atom_id", "r.x", "r.y", "r.z", "|", "force.x", "force.y", "force.z", "|", "torque.x", "torque.y", "torque.z");
}
printf("%-10u %-10.6f %-10.6f %-10.6f %-5s %-12.6f %-12.6f %-12.6f %-5s %-12.6f %-12.6f %-12.6f\n", lig_atom_id, r.x, r.y, r.z, "|", force.x, force.y, force.z, "|", torque_rot.x, torque_rot.y, torque_rot.z);
printf("%10u %10.6f %10.6f %10.6f %5s %12.6f %12.6f %12.6f %5s %12.6f %12.6f %12.6f\n", lig_atom_id, r.x, r.y, r.z, "|", force.x, force.y, force.z, "|", torque_rot.x, torque_rot.y, torque_rot.z);
//printf("%-10u %-10.6f %-10.6f %-10.6f %-10.6f %-10.6f %-10.6f\n", lig_atom_id, r.x, r.y, r.z, force.x, force.y, force.z);
#endif
......
device/kernel_gradient.cl
View file @ bc2a3ba8
......@@ -443,9 +443,9 @@ gradient_minimizer(
if (i == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Coordinates calculated by calcgradient.cl");
printf("%-12s %-12s %-12s %-12s\n", "atom_id", "coords.x", "coords.y", "coords.z");
printf("%12s %12s %12s %12s\n", "atom_id", "coords.x", "coords.y", "coords.z");
}
printf("%-12u %-12.6f %-12.6f %-12.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
printf("%12u %12.6f %12.6f %12.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
}
printf("\n");
}
......@@ -537,9 +537,9 @@ gradient_minimizer(
for(uint i = 0; i < dockpars_num_of_genes; i++) {
if (i == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%-12s %-12s %-12s\n", "gene_id", "gene.value", "gene.gradient");
printf("%13s %13s %13s\n", "gene_id", "gene.value", "gene.grad");
}
printf("%-12u %-12.6f %-12.6f\n", i, genotype[i], gradient[i]);
printf("%13u %13.6f %13.6f\n", i, genotype[i], gradient[i]);
}
#if 0
......@@ -551,9 +551,9 @@ gradient_minimizer(
if (i == 0) {
printf("\n%s\n", "----------------------------------------------------------");
printf("%s\n", "Coordinates calculated by calcenergy.cl");
printf("%-12s %-12s %-12s %-12s\n", "atom_id", "coords.x", "coords.y", "coords.z");
printf("%12s %12s %12s %12s\n", "atom_id", "coords.x", "coords.y", "coords.z");
}
printf("%-12u %-12.6f %-12.6f %-12.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
printf("%12u %12.6f %12.6f %12.6f\n", i, calc_coords_x[i], calc_coords_y[i], calc_coords_z[i]);
}
printf("\n");
}
......
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