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docking
ocladock
Commits
bc2a3ba8
Commit
bc2a3ba8
authored
Jul 07, 2018
by
lvs
Browse files
improved more readability
parent
0ee425c6
Changes
2
Hide whitespace changes
Inline
Side-by-side
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 %-12
s\n"
,
"gene_id"
,
"gene.value"
,
"gene.grad
ient
"
)
;
printf
(
"%
13s %13s %13
s\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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