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docking
ocladock
Commits
3cf60b47
Commit
3cf60b47
authored
Jul 22, 2018
by
lvs
Browse files
enable back SD for real test
parent
67c50f57
Changes
4
Hide whitespace changes
Inline
Side-by-side
device/calcenergy.cl
View file @
3cf60b47
...
...
@@ -21,7 +21,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
#
define
DEBUG_ENERGY_KERNEL
//
#define
DEBUG_ENERGY_KERNEL
#
include
"calcenergy_basic.h"
...
...
device/kernel_gradient.cl
View file @
3cf60b47
...
...
@@ -10,10 +10,10 @@
//
If
only
PRINT_MINIMIZER_ENERGY_EVOLUTION
is
enabled,
//
then
a
only
a
simplified
SD
evolution
will
be
shown
//#define
DEBUG_MINIMIZER
#
define
PRINT_MINIMIZER_ENERGY_EVOLUTION
//
#
define
PRINT_MINIMIZER_ENERGY_EVOLUTION
//
Enable
this
for
debugging
SD
from
a
defined
initial
genotype
#
define
DEBUG_INITIAL_2BRT
//
#define
DEBUG_INITIAL_2BRT
__kernel
void
__attribute__
((
reqd_work_group_size
(
NUM_OF_THREADS_PER_BLOCK,1,1
)))
gradient_minimizer
(
...
...
@@ -224,7 +224,7 @@ gradient_minimizer(
dockpars_coeff_elec,
dockpars_qasp,
dockpars_coeff_desolv,
genotype, /*WARNING:
here "genotype" is used to
calculat
e
the energy of the
manually specifi
ed genotype*/
genotype, /*WARNING: calculat
ing
the energy of the
hardcod
ed genotype*/
&energy,
&run_id,
// Some OpenCL compilers don't allow declaring
...
...
host/src/getparameters.cpp
View file @
3cf60b47
...
...
@@ -733,15 +733,17 @@ void gen_initpop_and_reflig(Dockpars* mypars,
ref_ori_angles
[
3
*
i
+
1
]
=
90.279
;
ref_ori_angles
[
3
*
i
+
2
]
=
190.279
;
#else
// These specific values for the rotation genes (in axis-angle space)
// Enable only for debugging.
// These specific values of rotational genes (in axis-angle space)
// correspond to a quaternion for NO rotation.
ref_ori_angles
[
3
*
i
]
=
0.0
f
;
ref_ori_angles
[
3
*
i
+
1
]
=
0.0
f
;
ref_ori_angles
[
3
*
i
+
2
]
=
0.0
f
;
//
ref_ori_angles[3*i] = 0.0f;
//
ref_ori_angles[3*i+1] = 0.0f;
//
ref_ori_angles[3*i+2] = 0.0f;
//ref_ori_angles[3*i] = (float) (myrand()*360.0); //phi
//ref_ori_angles[3*i+1] = (float) (myrand()*180.0); //theta
//ref_ori_angles[3*i+2] = (float) (myrand()*360.0); //angle
// Enable for release.
ref_ori_angles
[
3
*
i
]
=
(
float
)
(
myrand
()
*
360.0
);
//phi
ref_ori_angles
[
3
*
i
+
1
]
=
(
float
)
(
myrand
()
*
180.0
);
//theta
ref_ori_angles
[
3
*
i
+
2
]
=
(
float
)
(
myrand
()
*
360.0
);
//angle
#endif
}
...
...
host/src/performdocking.cpp
View file @
3cf60b47
...
...
@@ -450,10 +450,11 @@ filled with clock() */
// The number of entities that undergo any gradient-based minimization,
// by default, it is the same as the number of entities that undergo the Solis-Wets minimizer
//
blocksPerGridForEachGradMinimizerEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
blocksPerGridForEachGradMinimizerEntity
=
dockpars
.
num_of_lsentities
*
mypars
->
num_of_runs
;
// For testing: only one entity per reach run, undergoes gradient minimization
blocksPerGridForEachGradMinimizerEntity
=
mypars
->
num_of_runs
;
// Enable only for debugging.
// Only one entity per reach run, undergoes gradient minimization
//blocksPerGridForEachGradMinimizerEntity = mypars->num_of_runs;
}
printf
(
"Local-search chosen method is: %s
\n
"
,
(
dockpars
.
lsearch_rate
==
0.0
f
)
?
"GA"
:
...
...
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