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docking
ocladock-fpga
Commits
28bcf2b8
Commit
28bcf2b8
authored
Nov 11, 2018
by
Leonardo Solis
Browse files
#31, removed unused comments
parent
04d2b035
Changes
5
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Inline
Side-by-side
ofdock_taskpar_xl/host/inc/calcenergy.h
View file @
28bcf2b8
...
...
@@ -26,23 +26,12 @@ typedef struct
unsigned
char
g1
;
unsigned
int
g2
;
unsigned
int
g3
;
float
grid_spacing
;
float
grid_spacing
;
unsigned
int
rotbondlist_length
;
float
coeff_elec
;
float
coeff_desolv
;
/*
float* conformations_current;
float* energies_current;
float* conformations_next;
float* energies_next;
int* evals_of_new_entities;
unsigned int* prng_states;
*/
// L30nardoSV added
unsigned
int
num_of_energy_evals
;
unsigned
int
num_of_generations
;
unsigned
int
num_of_energy_evals
;
unsigned
int
num_of_generations
;
unsigned
int
pop_size
;
unsigned
char
num_of_genes
;
float
tournament_rate
;
...
...
@@ -51,9 +40,7 @@ typedef struct
float
abs_max_dmov
;
float
abs_max_dang
;
float
lsearch_rate
;
float
smooth
;
float
smooth
;
unsigned
int
num_of_lsentities
;
float
rho_lower_bound
;
float
base_dmov_mul_sqrt3
;
...
...
@@ -62,15 +49,6 @@ typedef struct
unsigned
int
max_num_of_iters
;
float
qasp
;
}
Dockparameters
;
// ----------------------------------------------------------------------
// L30nardoSV modified
// The original function does CUDA calls initializing const kernel data.
// We create a struct to hold those constants and return them <here>
// (<here> = where prepare_const_fields_for_gpu() was called),
// so we can send them to kernels from <here>, instead of from calcenergy.cpp
// as originally.
// ----------------------------------------------------------------------
#include
"xcl2.hpp"
#define XILINX_MEMALIGN 4096
...
...
ofdock_taskpar_xl/host/inc/processgrid.h
View file @
28bcf2b8
...
...
@@ -6,7 +6,6 @@
#include
<stdlib.h>
#include
<math.h>
// L30nardoSV
#include
<libgen.h>
// libgen.h contains basename() and dir() from a fullpath name
...
...
@@ -31,7 +30,6 @@ using std::vector;
typedef
struct
//Struct which can contain all the important informations which derives from .gpf and .xyz files.
{
// L30nardoSV
char
*
grid_file_path
;
// Added to store the full path of the grid file
char
receptor_name
[
64
];
int
size_xyz
[
3
];
...
...
ofdock_taskpar_xl/host/src/miscellaneous.cpp
View file @
28bcf2b8
...
...
@@ -293,7 +293,6 @@ void print_binary_string(unsigned long long to_print)
}
}
//L30nardoSV
// This was disabled for Windows
int
stricmp
(
const
char
*
str1
,
const
char
*
str2
)
//The function compares the two input strings and
...
...
@@ -330,8 +329,6 @@ int stricmp(const char* str1, const char* str2)
return
isdifferent
;
}
unsigned
int
genseed
(
unsigned
int
init
)
//The function generates random numbers with a linear congruential generator,
//using Visual C++ generator constants.
...
...
ofdock_taskpar_xl/host/src/processgrid.cpp
View file @
28bcf2b8
...
...
@@ -14,7 +14,6 @@ int get_gridinfo(const char* fldfilename, Gridinfo* mygrid)
//char* dir = dirname(ts1);
//char* filename = basename(ts1);
// L30nardoSV
char
*
ts1
=
strdup
(
fldfilename
);
mygrid
->
grid_file_path
=
dirname
(
ts1
);
// ----------------------------------------------------
...
...
@@ -128,7 +127,6 @@ int get_gridvalues_f(const Gridinfo* mygrid, float* fgrids)
strcat
(
tempstr
,
"/"
);
strcat
(
tempstr
,
mygrid
->
receptor_name
);
// L30nardoSV
//strcpy(tempstr, mygrid->receptor_name);
//-------------------------------------
strcat
(
tempstr
,
"."
);
...
...
@@ -160,4 +158,3 @@ int get_gridvalues_f(const Gridinfo* mygrid, float* fgrids)
return
0
;
}
ofdock_taskpar_xl/host/src/processligand.cpp
View file @
28bcf2b8
...
...
@@ -382,7 +382,6 @@ int get_bonds(Liganddata* myligand)
}
else
{
// L30nardoSV
if
(
stricmp
(
atom_names
[
i
],
myligand
->
atom_types
[
atom_typeid1
])
==
0
)
//if (_stricmp(atom_names[i], myligand->atom_types[atom_typeid1]) == 0)
atom_nameid1
=
i
;
...
...
@@ -398,7 +397,6 @@ int get_bonds(Liganddata* myligand)
}
else
{
// L30nardoSV
if
(
stricmp
(
atom_names
[
i
],
myligand
->
atom_types
[
atom_typeid2
])
==
0
)
//if (_stricmp(atom_names[i], myligand->atom_types[atom_typeid2]) == 0)
atom_nameid2
=
i
;
...
...
@@ -584,7 +582,6 @@ int get_VWpars(Liganddata* myligand, const double AD4_coeff_vdW, const double AD
//identifying atom type
for
(
i
=
0
;
i
<
ATYPE_NUM
;
i
++
)
// L30nardoSV
if
(
stricmp
(
atom_names
[
i
],
myligand
->
atom_types
[
atom_typeid1
])
==
0
)
//if (_stricmp(atom_names[i], myligand->atom_types[atom_typeid1]) == 0)
VWid_atype1
=
i
;
...
...
@@ -1191,7 +1188,6 @@ void change_conform_f(Liganddata* myligand,
refori_angle
=
cpu_ref_ori_angles
[
2
];
// +++++++++++++++++++++++++++++++++++++++
// L30nardoSV
//printf("cpu_ref_ori_angles [0]: %f, cpu_ref_ori_angles [1]: %f, %f\n",cpu_ref_ori_angles [0],cpu_ref_ori_angles [1],PI);
//printf("refori_unitvec [0]:%f, refori_unitvec [1]:%f, refori_unitvec [2]:%f\n",refori_unitvec [0],refori_unitvec [1],refori_unitvec [2]);
// +++++++++++++++++++++++++++++++++++++++
...
...
Leonardo Solis
@solis
mentioned in commit
a38f1000
·
Jan 04, 2021
mentioned in commit
a38f1000
mentioned in commit a38f1000ea119fc23d1f362a318557f1576a658e
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