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Chloe Dequeker
INTBuilder
Commits
15a24aee
Commit
15a24aee
authored
Oct 12, 2016
by
Chloe Dequeker
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Plain Diff
Modif makefile to put exec in current directory
parent
1e546371
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Showing
3 changed files
with
7 additions
and
7 deletions
+7
-7
Makefile
Makefile
+1
-1
INTBuilder.c
src/INTBuilder.c
+1
-5
rotation.c
src/rotation.c
+5
-1
No files found.
Makefile
View file @
15a24aee
...
@@ -9,7 +9,7 @@ BINARY=INTBuilder
...
@@ -9,7 +9,7 @@ BINARY=INTBuilder
all
:
$(BINARY)
all
:
$(BINARY)
$(BINARY)
:
$(SRC_DIR)/$(OBJECTS)
$(BINARY)
:
$(SRC_DIR)/$(OBJECTS)
cd
$(SRC_DIR)
&&
$(CC)
$(OBJECTS)
-o
$@
$(LDFLAGS)
cd
$(SRC_DIR)
&&
$(CC)
$(OBJECTS)
-o
../
$@
$(LDFLAGS)
%.o
:
$(SRC_DIR)/%.c
%.o
:
$(SRC_DIR)/%.c
$(CC)
$(CFLAGS)
$<
-o
$(SRC_DIR)
/
$@
$(CC)
$(CFLAGS)
$<
-o
$(SRC_DIR)
/
$@
...
...
src/INTBuilder.c
View file @
15a24aee
...
@@ -454,11 +454,9 @@ int main(int argc, char** argv){
...
@@ -454,11 +454,9 @@ int main(int argc, char** argv){
pdbR
=
readPDB
(
receptor
);
pdbR
=
readPDB
(
receptor
);
pdbL
=
readPDB
(
ligand
);
pdbL
=
readPDB
(
ligand
);
if
(
target_conf
>
0
){
getAnglesFromCA1andCA5_sophie
(
pdbL
,
&
alpha
,
&
beta
,
&
gamma
);
getAnglesFromCA1andCA5_sophie
(
pdbL
,
&
alpha
,
&
beta
,
&
gamma
);
if
(
target_conf
>
0
){
dalpha
=
dock_res
->
alpha
[
target_conf
]
-
alpha
;
dalpha
=
dock_res
->
alpha
[
target_conf
]
-
alpha
;
dbeta
=
dock_res
->
beta
[
target_conf
]
-
beta
;
dbeta
=
dock_res
->
beta
[
target_conf
]
-
beta
;
dgamma
=
dock_res
->
gamma
[
target_conf
]
-
gamma
;
dgamma
=
dock_res
->
gamma
[
target_conf
]
-
gamma
;
...
@@ -476,8 +474,6 @@ int main(int argc, char** argv){
...
@@ -476,8 +474,6 @@ int main(int argc, char** argv){
}
else
{
}
else
{
for
(
i
=
0
;
i
<
dock_res
->
nbConf
;
i
++
){
for
(
i
=
0
;
i
<
dock_res
->
nbConf
;
i
++
){
// For all conformations
// For all conformations
getAnglesFromCA1andCA5_sophie
(
pdbL
,
&
alpha
,
&
beta
,
&
gamma
);
dalpha
=
dock_res
->
alpha
[
i
]
-
alpha
;
dalpha
=
dock_res
->
alpha
[
i
]
-
alpha
;
dbeta
=
dock_res
->
beta
[
i
]
-
beta
;
dbeta
=
dock_res
->
beta
[
i
]
-
beta
;
dgamma
=
dock_res
->
gamma
[
i
]
-
gamma
;
dgamma
=
dock_res
->
gamma
[
i
]
-
gamma
;
...
...
src/rotation.c
View file @
15a24aee
...
@@ -32,8 +32,8 @@ struct pdb_values* rotate_sophie(struct pdb_values* pdb, struct pdb_values* pdbR
...
@@ -32,8 +32,8 @@ struct pdb_values* rotate_sophie(struct pdb_values* pdb, struct pdb_values* pdbR
if
(
newPDB
==
NULL
){
if
(
newPDB
==
NULL
){
newPDB
=
allocate_pdb
(
pdb
->
nbRes
);
newPDB
=
allocate_pdb
(
pdb
->
nbRes
);
newPDB
->
nbAtom
=
pdb
->
nbAtom
;
newPDB
->
nbAtom
=
pdb
->
nbAtom
;
memcpy
(
newPDB
->
residues
,
pdb
->
residues
,
pdb
->
nbRes
*
sizeof
(
struct
residue
));
}
}
memcpy
(
newPDB
->
residues
,
pdb
->
residues
,
pdb
->
nbRes
*
sizeof
(
struct
residue
));
float
newX
=
pdbR
->
centerX
+
R
*
sin
(
theta
)
*
cos
(
phi
);
float
newX
=
pdbR
->
centerX
+
R
*
sin
(
theta
)
*
cos
(
phi
);
...
@@ -80,6 +80,10 @@ struct pdb_values* rotate_sophie(struct pdb_values* pdb, struct pdb_values* pdbR
...
@@ -80,6 +80,10 @@ struct pdb_values* rotate_sophie(struct pdb_values* pdb, struct pdb_values* pdbR
newPDB
->
yCA1
=
(
newPDB
->
yCA1
-
pdb
->
centerY
)
+
newY
;
newPDB
->
yCA1
=
(
newPDB
->
yCA1
-
pdb
->
centerY
)
+
newY
;
newPDB
->
zCA1
=
(
newPDB
->
zCA1
-
pdb
->
centerZ
)
+
newZ
;
newPDB
->
zCA1
=
(
newPDB
->
zCA1
-
pdb
->
centerZ
)
+
newZ
;
newPDB
->
xCA5
=
(
newPDB
->
xCA5
-
pdb
->
centerX
)
+
newX
;
newPDB
->
yCA5
=
(
newPDB
->
yCA5
-
pdb
->
centerY
)
+
newY
;
newPDB
->
zCA5
=
(
newPDB
->
zCA5
-
pdb
->
centerZ
)
+
newZ
;
newPDB
->
centerX
=
newX
;
newPDB
->
centerX
=
newX
;
newPDB
->
centerY
=
newY
;
newPDB
->
centerY
=
newY
;
newPDB
->
centerZ
=
newZ
;
newPDB
->
centerZ
=
newZ
;
...
...
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