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docking
ocladock
Commits
22da623d
Commit
22da623d
authored
Dec 18, 2018
by
Leonardo Solis
Browse files
#38, removed more unused annotations
parent
1a080445
Changes
3
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host/inc/processgrid.h
View file @
22da623d
...
...
@@ -32,7 +32,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
#include
<math.h>
#ifndef _WIN32
// OCLADock
#include
<libgen.h>
// libgen.h contains basename() and dir() from a fullpath name
...
...
@@ -54,7 +54,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
typedef
struct
//Struct which can contain all the important informations which derives from .gpf and .xyz files.
{
// OCLADock
#ifndef _WIN32
char
*
grid_file_path
;
// Added to store the full path of the grid file
#else
...
...
host/src/performdocking.cpp
View file @
22da623d
...
...
@@ -1095,7 +1095,7 @@ filled with clock() */
printf
(
"
\n\n
"
);
// ===============================================================================
//
OCLADock m
odification
//
M
odification
based on:
// http://www.cc.gatech.edu/~vetter/keeneland/tutorial-2012-02-20/08-opencl.pdf
// ===============================================================================
...
...
host/src/processligand.cpp
View file @
22da623d
...
...
@@ -1253,7 +1253,6 @@ void change_conform_f(Liganddata* myligand,
refori_angle
=
cpu_ref_ori_angles
[
2
];
// +++++++++++++++++++++++++++++++++++++++
// OCLADock
//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]);
// +++++++++++++++++++++++++++++++++++++++
...
...
@@ -1367,7 +1366,6 @@ void change_conform_f(Liganddata* myligand,
refori_shoemake [2] = (cpu_ref_ori_angles [2])*(2*PI);
// +++++++++++++++++++++++++++++++++++++++
// OCLADock
//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]);
// +++++++++++++++++++++++++++++++++++++++
...
...
@@ -1835,7 +1833,7 @@ void calc_interE_peratom_f(const Gridinfo* mygrid,
//return interE;
}
// O
CLADock o
riginal host "calc_intraE_f" function
// Original host "calc_intraE_f" function
#if 0
float calc_intraE_f(const Liganddata* myligand,
float dcutoff,
...
...
@@ -1960,8 +1958,7 @@ float calc_intraE_f(const Liganddata* myligand,
}
#endif
// OCLADock host "calc_intraE_f" function
// corrected after smoothing was added
// Corrected host "calc_intraE_f" function after smoothing was added
float
calc_intraE_f
(
const
Liganddata
*
myligand
,
float
dcutoff
,
float
smooth
,
...
...
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