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docking
ocladock
Commits
4dc7c4d2
Commit
4dc7c4d2
authored
May 10, 2018
by
lvs
Browse files
cleaned smoothing in intraE with Soliswets
parent
187afb5c
Changes
11
Hide whitespace changes
Inline
Side-by-side
device/calcenergy.cl
View file @
4dc7c4d2
...
...
@@ -67,15 +67,9 @@ void gpu_calc_energy(
__constant float* atom_charges_const,
__constant char* atom_types_const,
__constant char* intraE_contributors_const,
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
float dockpars_smooth,
__constant float* reqm,
__constant float* reqm_hbond,
// -------------------------------------------
__constant float* VWpars_AC_const,
__constant float* VWpars_BD_const,
__constant float* dspars_S_const,
...
...
@@ -428,25 +422,9 @@ void gpu_calc_energy(
// Calculating atomic_distance
float atomic_distance = native_sqrt(subx*subx + suby*suby + subz*subz)*dockpars_grid_spacing;
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
/*
if (atomic_distance < 1.0f)
atomic_distance = 1.0f;
*/
// Calculating energy contributions
/*
if ((atomic_distance < 8.0f) && (atomic_distance < 20.48f))
*/
if (atomic_distance < 8.0f)
{
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
// Getting type IDs
uint atom1_typeid = atom_types_const[atom1_id];
uint atom2_typeid = atom_types_const[atom2_id];
...
...
@@ -517,10 +495,8 @@ void gpu_calc_energy(
partial_intraE[get_local_id(0)] -= native_divide(VWpars_BD_const[atom1_typeid * dockpars_num_of_atypes+atom2_typeid],native_powr(smoothed_distance/*atomic_distance*/,6));
#endif
}
// -------------------------------------------
// Calculating electrostatic term
partial_energies[get_local_id(0)] += native_divide (
dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id],
atomic_distance * (DIEL_A + native_divide(DIEL_B,(1.0f + DIEL_K*native_exp(-DIEL_B_TIMES_H*atomic_distance))))
...
...
device/kernel1.cl
View file @
4dc7c4d2
...
...
@@ -44,15 +44,9 @@ gpu_calc_initpop(
__constant
float*
atom_charges_const,
__constant
char*
atom_types_const,
__constant
char*
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
float
dockpars_smooth,
__constant
float*
reqm,
__constant
float*
reqm_hbond,
//
-------------------------------------------
__constant
float*
VWpars_AC_const,
__constant
float*
VWpars_BD_const,
__constant
float*
dspars_S_const,
...
...
@@ -130,15 +124,9 @@ gpu_calc_initpop(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
//
-------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
...
...
device/kernel3.cl
View file @
4dc7c4d2
...
...
@@ -55,15 +55,9 @@ perform_LS(
__constant
float*
atom_charges_const,
__constant
char*
atom_types_const,
__constant
char*
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
float
dockpars_smooth,
__constant
float*
reqm,
__constant
float*
reqm_hbond,
//
-------------------------------------------
__constant
float*
VWpars_AC_const,
__constant
float*
VWpars_BD_const,
__constant
float*
dspars_S_const,
...
...
@@ -232,15 +226,9 @@ perform_LS(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
//
-------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
...
...
@@ -346,15 +334,9 @@ perform_LS(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
//
-------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
...
...
device/kernel4.cl
View file @
4dc7c4d2
...
...
@@ -55,15 +55,9 @@ gpu_gen_and_eval_newpops(
__constant
float*
atom_charges_const,
__constant
char*
atom_types_const,
__constant
char*
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
float
dockpars_smooth,
__constant
float*
reqm,
__constant
float*
reqm_hbond,
//
-------------------------------------------
__constant
float*
VWpars_AC_const,
__constant
float*
VWpars_BD_const,
__constant
float*
dspars_S_const,
...
...
@@ -282,15 +276,9 @@ gpu_gen_and_eval_newpops(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
//
-------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
...
...
device/kernel_gradient.cl
View file @
4dc7c4d2
...
...
@@ -29,15 +29,9 @@ gradient_minimizer(
__constant
float*
atom_charges_const,
__constant
char*
atom_types_const,
__constant
char*
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
float
dockpars_smooth,
__constant
float*
reqm,
__constant
float*
reqm_hbond,
//
-------------------------------------------
__constant
float*
VWpars_AC_const,
__constant
float*
VWpars_BD_const,
__constant
float*
dspars_S_const,
...
...
@@ -497,15 +491,9 @@ gradient_minimizer(
atom_charges_const,
atom_types_const,
intraE_contributors_const,
//
-------------------------------------------
//
Smoothed
pairwise
potentials
//
-------------------------------------------
dockpars_smooth,
reqm,
reqm_hbond,
//
-------------------------------------------
VWpars_AC_const,
VWpars_BD_const,
dspars_S_const,
...
...
host/inc/calcenergy.h
View file @
4dc7c4d2
...
...
@@ -66,13 +66,7 @@ typedef struct
float
abs_max_dmov
;
float
abs_max_dang
;
float
lsearch_rate
;
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
float
smooth
;
// -------------------------------------------
unsigned
int
num_of_lsentities
;
float
rho_lower_bound
;
float
base_dmov_mul_sqrt3
;
...
...
@@ -96,14 +90,8 @@ typedef struct
float
atom_charges_const
[
MAX_NUM_OF_ATOMS
];
char
atom_types_const
[
MAX_NUM_OF_ATOMS
];
char
intraE_contributors_const
[
3
*
MAX_INTRAE_CONTRIBUTORS
];
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
float
reqm_const
[
ATYPE_NUM
];
float
reqm_hbond_const
[
ATYPE_NUM
];
// -------------------------------------------
float
VWpars_AC_const
[
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
];
float
VWpars_BD_const
[
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
];
float
dspars_S_const
[
MAX_NUM_OF_ATYPES
];
...
...
host/inc/getparameters.h
View file @
4dc7c4d2
...
...
@@ -53,13 +53,7 @@ typedef struct
float
mutation_rate
;
float
crossover_rate
;
float
lsearch_rate
;
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
float
smooth
;
// -------------------------------------------
unsigned
long
num_of_ls
;
char
ls_method
[
128
];
float
tournament_rate
;
...
...
host/src/calcenergy.cpp
View file @
4dc7c4d2
...
...
@@ -99,14 +99,8 @@ int prepare_const_fields_for_gpu(Liganddata* myligand_reference,
float
atom_charges
[
MAX_NUM_OF_ATOMS
];
char
atom_types
[
MAX_NUM_OF_ATOMS
];
char
intraE_contributors
[
3
*
MAX_INTRAE_CONTRIBUTORS
];
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
float
reqm
[
ATYPE_NUM
];
float
reqm_hbond
[
ATYPE_NUM
];
// -------------------------------------------
float
VWpars_AC
[
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
];
float
VWpars_BD
[
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
];
float
dspars_S
[
MAX_NUM_OF_ATYPES
];
...
...
@@ -192,15 +186,12 @@ int prepare_const_fields_for_gpu(Liganddata* myligand_reference,
}
}
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
// reqm, reqm_hbond: equilibrium internuclear separation for vdW and hbond
for
(
i
=
0
;
i
<
ATYPE_NUM
/*myligand_reference->num_of_atypes*/
;
i
++
)
{
reqm
[
i
]
=
myligand_reference
->
reqm
[
i
];
reqm_hbond
[
i
]
=
myligand_reference
->
reqm_hbond
[
i
];
}
// -------------------------------------------
//van der Waals parameters
for
(
i
=
0
;
i
<
myligand_reference
->
num_of_atypes
;
i
++
)
...
...
@@ -359,14 +350,8 @@ int prepare_const_fields_for_gpu(Liganddata* myligand_reference,
for
(
m
=
0
;
m
<
MAX_NUM_OF_ATOMS
;
m
++
){
KerConst
->
atom_charges_const
[
m
]
=
atom_charges
[
m
];
}
for
(
m
=
0
;
m
<
MAX_NUM_OF_ATOMS
;
m
++
){
KerConst
->
atom_types_const
[
m
]
=
atom_types
[
m
];
}
for
(
m
=
0
;
m
<
3
*
MAX_INTRAE_CONTRIBUTORS
;
m
++
){
KerConst
->
intraE_contributors_const
[
m
]
=
intraE_contributors
[
m
];
}
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
for
(
m
=
0
;
m
<
ATYPE_NUM
;
m
++
){
KerConst
->
reqm_const
[
m
]
=
reqm
[
m
];
}
for
(
m
=
0
;
m
<
ATYPE_NUM
;
m
++
){
KerConst
->
reqm_hbond_const
[
m
]
=
reqm_hbond
[
m
];
}
// -------------------------------------------
for
(
m
=
0
;
m
<
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
;
m
++
){
KerConst
->
VWpars_AC_const
[
m
]
=
VWpars_AC
[
m
];
}
for
(
m
=
0
;
m
<
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
;
m
++
){
KerConst
->
VWpars_BD_const
[
m
]
=
VWpars_BD
[
m
];
}
for
(
m
=
0
;
m
<
MAX_NUM_OF_ATYPES
;
m
++
)
{
KerConst
->
dspars_S_const
[
m
]
=
dspars_S
[
m
];
}
...
...
host/src/getparameters.cpp
View file @
4dc7c4d2
...
...
@@ -149,13 +149,7 @@ void get_commandpars(const int* argc,
strcpy
(
mypars
->
ls_method
,
"sw"
);
// "sw": Solis-Wetts,
// "sd": Steepest-Descent",
// "bfgs": Broyden-Fletcher-Goldfarb-Shanno (to be implemented)
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
mypars
->
smooth
=
0.5
f
;
// -------------------------------------------
mypars
->
tournament_rate
=
60
;
// 60%
mypars
->
rho_lower_bound
=
0.01
;
// 0.01
mypars
->
base_dmov_mul_sqrt3
=
2.0
/
(
*
spacing
)
*
sqrt
(
3.0
);
// 2 A
...
...
@@ -279,9 +273,7 @@ void get_commandpars(const int* argc,
// MISSING: unsigned long num_of_ls
// ---------------------------------
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
if
(
strcmp
(
"-smooth"
,
argv
[
i
])
==
0
)
{
arg_recognized
=
1
;
...
...
@@ -293,9 +285,6 @@ void get_commandpars(const int* argc,
else
printf
(
"Warning: value of -smooth argument ignored. Value must be a float between 0 and 0.5.
\n
"
);
}
// -------------------------------------------
//Argument: local search method:
// "sw": Solis-Wetts
...
...
host/src/performdocking.cpp
View file @
4dc7c4d2
...
...
@@ -281,14 +281,8 @@ filled with clock() */
cl_mem
mem_atom_charges_const
;
cl_mem
mem_atom_types_const
;
cl_mem
mem_intraE_contributors_const
;
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
cl_mem
mem_reqm_const
;
cl_mem
mem_reqm_hbond_const
;
// -------------------------------------------
cl_mem
mem_VWpars_AC_const
;
cl_mem
mem_VWpars_BD_const
;
cl_mem
mem_dspars_S_const
;
...
...
@@ -310,14 +304,8 @@ filled with clock() */
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
MAX_NUM_OF_ATOMS
*
sizeof
(
float
),
&
mem_atom_charges_const
);
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
MAX_NUM_OF_ATOMS
*
sizeof
(
char
),
&
mem_atom_types_const
);
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
3
*
MAX_INTRAE_CONTRIBUTORS
*
sizeof
(
char
),
&
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
ATYPE_NUM
*
sizeof
(
float
),
&
mem_reqm_const
);
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
ATYPE_NUM
*
sizeof
(
float
),
&
mem_reqm_hbond_const
);
// -------------------------------------------
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
*
sizeof
(
float
),
&
mem_VWpars_AC_const
);
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
*
sizeof
(
float
),
&
mem_VWpars_BD_const
);
mallocBufferObject
(
context
,
CL_MEM_READ_ONLY
,
MAX_NUM_OF_ATYPES
*
sizeof
(
float
),
&
mem_dspars_S_const
);
...
...
@@ -336,14 +324,8 @@ filled with clock() */
memcopyBufferObjectToDevice
(
command_queue
,
mem_atom_charges_const
,
&
KerConst
.
atom_charges_const
,
MAX_NUM_OF_ATOMS
*
sizeof
(
float
));
memcopyBufferObjectToDevice
(
command_queue
,
mem_atom_types_const
,
&
KerConst
.
atom_types_const
,
MAX_NUM_OF_ATOMS
*
sizeof
(
char
));
memcopyBufferObjectToDevice
(
command_queue
,
mem_intraE_contributors_const
,
&
KerConst
.
intraE_contributors_const
,
3
*
MAX_INTRAE_CONTRIBUTORS
*
sizeof
(
char
));
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
memcopyBufferObjectToDevice
(
command_queue
,
mem_reqm_const
,
&
KerConst
.
reqm_const
,
ATYPE_NUM
*
sizeof
(
float
));
memcopyBufferObjectToDevice
(
command_queue
,
mem_reqm_hbond_const
,
&
KerConst
.
reqm_hbond_const
,
ATYPE_NUM
*
sizeof
(
float
));
// -------------------------------------------
memcopyBufferObjectToDevice
(
command_queue
,
mem_VWpars_AC_const
,
&
KerConst
.
VWpars_AC_const
,
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
*
sizeof
(
float
));
memcopyBufferObjectToDevice
(
command_queue
,
mem_VWpars_BD_const
,
&
KerConst
.
VWpars_BD_const
,
MAX_NUM_OF_ATYPES
*
MAX_NUM_OF_ATYPES
*
sizeof
(
float
));
memcopyBufferObjectToDevice
(
command_queue
,
mem_dspars_S_const
,
&
KerConst
.
dspars_S_const
,
MAX_NUM_OF_ATYPES
*
sizeof
(
float
));
...
...
@@ -421,15 +403,7 @@ filled with clock() */
dockpars
.
cons_limit
=
(
unsigned
int
)
mypars
->
cons_limit
;
dockpars
.
max_num_of_iters
=
(
unsigned
int
)
mypars
->
max_num_of_iters
;
dockpars
.
qasp
=
mypars
->
qasp
;
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
//float smooth = 0.5f;
dockpars
.
smooth
=
mypars
->
smooth
;
//printf("dockpars.smooth: %f\n", dockpars.smooth);
// -------------------------------------------
unsigned
int
g2
=
dockpars
.
gridsize_x
*
dockpars
.
gridsize_y
;
unsigned
int
g3
=
dockpars
.
gridsize_x
*
dockpars
.
gridsize_y
*
dockpars
.
gridsize_z
;
...
...
@@ -552,15 +526,9 @@ filled with clock() */
setKernelArg
(
kernel1
,
18
,
sizeof
(
mem_atom_charges_const
),
&
mem_atom_charges_const
);
setKernelArg
(
kernel1
,
19
,
sizeof
(
mem_atom_types_const
),
&
mem_atom_types_const
);
setKernelArg
(
kernel1
,
20
,
sizeof
(
mem_intraE_contributors_const
),
&
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
setKernelArg
(
kernel1
,
21
,
sizeof
(
dockpars
.
smooth
),
&
dockpars
.
smooth
);
setKernelArg
(
kernel1
,
22
,
sizeof
(
mem_reqm_const
),
&
mem_reqm_const
);
setKernelArg
(
kernel1
,
23
,
sizeof
(
mem_reqm_hbond_const
),
&
mem_reqm_hbond_const
);
// -------------------------------------------
setKernelArg
(
kernel1
,
24
/*21*/
,
sizeof
(
mem_VWpars_AC_const
),
&
mem_VWpars_AC_const
);
setKernelArg
(
kernel1
,
25
/*22*/
,
sizeof
(
mem_VWpars_BD_const
),
&
mem_VWpars_BD_const
);
setKernelArg
(
kernel1
,
26
/*23*/
,
sizeof
(
mem_dspars_S_const
),
&
mem_dspars_S_const
);
...
...
@@ -622,15 +590,9 @@ filled with clock() */
setKernelArg
(
kernel4
,
27
,
sizeof
(
mem_atom_charges_const
),
&
mem_atom_charges_const
);
setKernelArg
(
kernel4
,
28
,
sizeof
(
mem_atom_types_const
),
&
mem_atom_types_const
);
setKernelArg
(
kernel4
,
29
,
sizeof
(
mem_intraE_contributors_const
),
&
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
setKernelArg
(
kernel4
,
30
,
sizeof
(
dockpars
.
smooth
),
&
dockpars
.
smooth
);
setKernelArg
(
kernel4
,
31
,
sizeof
(
mem_reqm_const
),
&
mem_reqm_const
);
setKernelArg
(
kernel4
,
32
,
sizeof
(
mem_reqm_hbond_const
),
&
mem_reqm_hbond_const
);
// -------------------------------------------
setKernelArg
(
kernel4
,
33
/*30*/
,
sizeof
(
mem_VWpars_AC_const
),
&
mem_VWpars_AC_const
);
setKernelArg
(
kernel4
,
34
/*31*/
,
sizeof
(
mem_VWpars_BD_const
),
&
mem_VWpars_BD_const
);
setKernelArg
(
kernel4
,
35
/*32*/
,
sizeof
(
mem_dspars_S_const
),
&
mem_dspars_S_const
);
...
...
@@ -685,15 +647,9 @@ if (strcmp(mypars->ls_method, "sw") == 0) {
setKernelArg
(
kernel3
,
27
,
sizeof
(
mem_atom_charges_const
),
&
mem_atom_charges_const
);
setKernelArg
(
kernel3
,
28
,
sizeof
(
mem_atom_types_const
),
&
mem_atom_types_const
);
setKernelArg
(
kernel3
,
29
,
sizeof
(
mem_intraE_contributors_const
),
&
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
setKernelArg
(
kernel3
,
30
,
sizeof
(
dockpars
.
smooth
),
&
dockpars
.
smooth
);
setKernelArg
(
kernel3
,
31
,
sizeof
(
mem_reqm_const
),
&
mem_reqm_const
);
setKernelArg
(
kernel3
,
32
,
sizeof
(
mem_reqm_hbond_const
),
&
mem_reqm_hbond_const
);
// -------------------------------------------
setKernelArg
(
kernel3
,
33
/*30*/
,
sizeof
(
mem_VWpars_AC_const
),
&
mem_VWpars_AC_const
);
setKernelArg
(
kernel3
,
34
/*31*/
,
sizeof
(
mem_VWpars_BD_const
),
&
mem_VWpars_BD_const
);
setKernelArg
(
kernel3
,
35
/*32*/
,
sizeof
(
mem_dspars_S_const
),
&
mem_dspars_S_const
);
...
...
@@ -742,15 +698,9 @@ if (strcmp(mypars->ls_method, "sw") == 0) {
setKernelArg
(
kernel5
,
22
,
sizeof
(
mem_atom_charges_const
),
&
mem_atom_charges_const
);
setKernelArg
(
kernel5
,
23
,
sizeof
(
mem_atom_types_const
),
&
mem_atom_types_const
);
setKernelArg
(
kernel5
,
24
,
sizeof
(
mem_intraE_contributors_const
),
&
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
setKernelArg
(
kernel5
,
25
,
sizeof
(
dockpars
.
smooth
),
&
dockpars
.
smooth
);
setKernelArg
(
kernel5
,
26
,
sizeof
(
mem_reqm_const
),
&
mem_reqm_const
);
setKernelArg
(
kernel5
,
27
,
sizeof
(
mem_reqm_hbond_const
),
&
mem_reqm_hbond_const
);
// -------------------------------------------
setKernelArg
(
kernel5
,
28
/*25*/
,
sizeof
(
mem_VWpars_AC_const
),
&
mem_VWpars_AC_const
);
setKernelArg
(
kernel5
,
29
/*26*/
,
sizeof
(
mem_VWpars_BD_const
),
&
mem_VWpars_BD_const
);
setKernelArg
(
kernel5
,
30
/*27*/
,
sizeof
(
mem_dspars_S_const
),
&
mem_dspars_S_const
);
...
...
@@ -1072,14 +1022,8 @@ if (strcmp(mypars->ls_method, "sw") == 0) {
clReleaseMemObject
(
mem_atom_charges_const
);
clReleaseMemObject
(
mem_atom_types_const
);
clReleaseMemObject
(
mem_intraE_contributors_const
);
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
clReleaseMemObject
(
mem_reqm_const
);
clReleaseMemObject
(
mem_reqm_hbond_const
);
// -------------------------------------------
clReleaseMemObject
(
mem_VWpars_AC_const
);
clReleaseMemObject
(
mem_VWpars_BD_const
);
clReleaseMemObject
(
mem_dspars_S_const
);
...
...
host/src/processligand.cpp
View file @
4dc7c4d2
...
...
@@ -585,14 +585,10 @@ int get_VWpars(Liganddata* myligand, const double AD4_coeff_vdW, const double AD
}
}
// -------------------------------------------
// Smoothed pairwise potentials
// -------------------------------------------
for
(
atom_typeid1
=
0
;
atom_typeid1
<
ATYPE_NUM
/*myligand->num_of_atypes*/
;
atom_typeid1
++
)
{
myligand
->
reqm
[
atom_typeid1
]
=
reqm
[
atom_typeid1
];
myligand
->
reqm_hbond
[
atom_typeid1
]
=
reqm_hbond
[
atom_typeid1
];
}
// -------------------------------------------
for
(
atom_typeid1
=
0
;
atom_typeid1
<
myligand
->
num_of_atypes
;
atom_typeid1
++
)
{
...
...
Leonardo Solis
@solis
mentioned in issue
#15 (closed)
·
May 10, 2018
mentioned in issue
#15 (closed)
mentioned in issue #15
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