Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
docking
ocladock
Commits
d229f136
Commit
d229f136
authored
Apr 05, 2018
by
Leonardo Solis
Browse files
added penalty to gradient if atom out of gridbox
parent
753aa573
Changes
1
Hide whitespace changes
Inline
Side-by-side
device/calcenergy.cl
View file @
d229f136
...
...
@@ -152,6 +152,24 @@ void gpu_calc_energy( int dockpars_rotbondlist_length,
partial_energies[get_local_id
(
0
)
]
=
0.0f
;
//
-------------------------------------------------------------------
//
L30nardoSV
//
Calculate
gradients
(
forces
)
for
intermolecular
energy
//
Derived
from
autodockdev/maps.py
//
-------------------------------------------------------------------
if
(
*is_enabled_gradient_calc
)
{
for
(
atom1_id
=
get_local_id
(
0
)
;
atom1_id
<
dockpars_num_of_atoms
;
atom1_id+=
NUM_OF_THREADS_PER_BLOCK
)
{
gradient_inter_x[atom1_id]
=
0.0f
;
gradient_inter_y[atom1_id]
=
0.0f
;
gradient_inter_z[atom1_id]
=
0.0f
;
}
}
//CALCULATE
CONFORMATION
//
-------------------------------------------------------------------
...
...
@@ -608,6 +626,19 @@ void gpu_calc_energy( int dockpars_rotbondlist_length,
|| (y >= dockpars_gridsize_y-1)
|
|
(
z
>=
dockpars_gridsize_z-1
))
{
partial_energies[get_local_id
(
0
)
]
+=
16777216.0f
; //100000.0f;
//
-------------------------------------------------------------------
//
L30nardoSV
//
Calculate
gradients
(
forces
)
for
intermolecular
energy
//
Derived
from
autodockdev/maps.py
//
-------------------------------------------------------------------
if
(
*is_enabled_gradient_calc
)
{
//
Penalty
values
are
valid
as
long
as
they
are
high
gradient_inter_x[atom1_id]
+=
16777216.0f
;
gradient_inter_y[atom1_id]
+=
16777216.0f
;
gradient_inter_z[atom1_id]
+=
16777216.0f
;
}
}
else
{
...
...
@@ -677,7 +708,7 @@ void gpu_calc_energy( int dockpars_rotbondlist_length,
x76
=
cube
[1][1][1]
-
cube
[0][1][1]
; // z = 1
vx_z0
=
(
1
-
dy
)
*
x10
+
dy
*
x52
; // z = 0
vx_z1
=
(
1
-
dy
)
*
x43
+
dy
*
x76
; // z = 1
gradient_inter_x[atom1_id]
=
(
1
-
dz
)
*
vx_z0
+
dz
*
vx_z1
;
gradient_inter_x[atom1_id]
+
=
(
1
-
dz
)
*
vx_z0
+
dz
*
vx_z1
;
//
vector
in
y-direction
/*
...
...
@@ -696,7 +727,7 @@ void gpu_calc_energy( int dockpars_rotbondlist_length,
y74
=
cube[1][1][1]
-
cube
[1][0][1]
; // z = 1
vy_z0
=
(
1
-
dx
)
*
y20
+
dx
*
y51
; // z = 0
vy_z1
=
(
1
-
dx
)
*
y63
+
dx
*
y74
; // z = 1
gradient_inter_y[atom1_id]
=
(
1
-
dz
)
*
vy_z0
+
dz
*
vy_z1
;
gradient_inter_y[atom1_id]
+
=
(
1
-
dz
)
*
vy_z0
+
dz
*
vy_z1
;
//
vectors
in
z-direction
/*
...
...
@@ -715,7 +746,7 @@ void gpu_calc_energy( int dockpars_rotbondlist_length,
z75
=
cube
[1][1][1]
-
cube
[1][1][0]
; // y = 1
vz_y0
=
(
1
-
dx
)
*
z30
+
dx
*
z41
; // y = 0
vz_y1
=
(
1
-
dx
)
*
z62
+
dx
*
z75
; // y = 1
gradient_inter_z[atom1_id]
=
(
1
-
dy
)
*
vz_y0
+
dy
*
vz_y1
;
gradient_inter_z[atom1_id]
+
=
(
1
-
dy
)
*
vz_y0
+
dy
*
vz_y1
;
}
//
-------------------------------------------------------------------
//
-------------------------------------------------------------------
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment