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docking
ocladock
Commits
1a080445
Commit
1a080445
authored
Dec 18, 2018
by
Leonardo Solis
1
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#38, removed unused annotations
parent
e67c351f
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2
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2 changed files
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17 additions
and
18 deletions
+17
-18
host/inc/miscellaneous.h
host/inc/miscellaneous.h
+4
-4
host/src/processligand.cpp
host/src/processligand.cpp
+13
-14
No files found.
host/inc/miscellaneous.h
View file @
1a080445
...
...
@@ -66,8 +66,10 @@ double distance(const double [], const double []);
void
vec_point2line
(
const
double
[],
const
double
[],
const
double
[],
double
[]);
void
rotate
(
double
[],
const
double
[],
const
double
[],
const
double
*
,
int
);
#if 0
// -------------------------------------------------------------------
// L30nardoSV
// Replacing rotation genes: from spherical space to Shoemake space
// gene [0:2]: translation -> kept as original x, y, z
// gene [3:5]: rotation -> transformed into Shoemake (u1: adimensional, u2&u3: sexagesimal)
...
...
@@ -80,10 +82,8 @@ void vec_point2line(const double [], const double [], const double [], double []
// Random generator in the host is changed:
// LCG (original, myrand()) -> CPP std (rand())
// -------------------------------------------------------------------
void
rotate
(
double
[],
const
double
[],
const
double
[],
const
double
*
,
int
);
void rotate_shoemake(double [], const double [], const double [], int);
#endif
double
angle_of_vectors
(
const
double
[],
const
double
[]);
...
...
host/src/processligand.cpp
View file @
1a080445
...
...
@@ -1217,20 +1217,6 @@ void calc_q_tables_f(const Liganddata* myligand,
}
// -------------------------------------------------------------------
// L30nardoSV
// Replacing rotation genes: from spherical space to Shoemake space
// gene [0:2]: translation -> kept as original x, y, z
// gene [3:5]: rotation -> transformed into Shoemake (u1: adimensional, u2&u3: sexagesimal)
// gene [6:N]: torsions -> kept as original angles (all in sexagesimal)
// Shoemake ranges:
// u1: [0, 1]
// u2: [0: 2PI] or [0: 360]
// Random generator in the host is changed:
// LCG (original, myrand()) -> CPP std (rand())
// -------------------------------------------------------------------
#if 1
void
change_conform_f
(
Liganddata
*
myligand
,
const
float
genotype_f
[],
...
...
@@ -1320,6 +1306,19 @@ void change_conform_f(Liganddata* myligand,
#endif // End of original change_conform_f()
#if 0
// -------------------------------------------------------------------
// Replacing rotation genes: from spherical space to Shoemake space
// gene [0:2]: translation -> kept as original x, y, z
// gene [3:5]: rotation -> transformed into Shoemake (u1: adimensional, u2&u3: sexagesimal)
// gene [6:N]: torsions -> kept as original angles (all in sexagesimal)
// Shoemake ranges:
// u1: [0, 1]
// u2: [0: 2PI] or [0: 360]
// Random generator in the host is changed:
// LCG (original, myrand()) -> CPP std (rand())
// -------------------------------------------------------------------
void change_conform_f(Liganddata* myligand,
const float genotype_f [],
float* cpu_ref_ori_angles,
...
...
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