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MPIBP-Hummer
BioEM
Commits
ecd93ef4
Commit
ecd93ef4
authored
Jul 07, 2014
by
David Rohr
Browse files
fix reading of model file
parent
860031e3
Changes
2
Hide whitespace changes
Inline
Side-by-side
map.cpp
View file @
ecd93ef4
...
...
@@ -65,10 +65,10 @@ int bioem_RefMap::readRefMaps(bioem_param& param, const char* filemap)
while
(
!
input
.
eof
())
{
input
.
getline
(
line
,
51
2
);
char
tmpVals
[
100
]
=
{
' '
};
input
.
getline
(
line
,
51
1
);
char
tmpVals
[
100
]
=
{
0
};
strncpy
(
tmpVals
,
line
,
100
);
strncpy
(
tmpVals
,
line
,
99
);
sscanf
(
tmpVals
,
"%99c"
,
mapname
);
// Check for last line
...
...
@@ -105,12 +105,12 @@ int bioem_RefMap::readRefMaps(bioem_param& param, const char* filemap)
exit
(
1
);
}
char
line
[
512
]
=
{
' '
};
char
tmpLine
[
512
]
=
{
' '
};
char
line
[
512
]
=
{
0
};
char
tmpLine
[
512
]
=
{
0
};
while
(
!
input
.
eof
())
{
input
.
getline
(
line
,
51
2
);
input
.
getline
(
line
,
51
1
);
strncpy
(
tmpLine
,
line
,
strlen
(
line
));
char
*
token
=
strtok
(
tmpLine
,
" "
);
...
...
@@ -143,7 +143,7 @@ int bioem_RefMap::readRefMaps(bioem_param& param, const char* filemap)
int
i
,
j
;
float
z
;
char
tmpVals
[
36
]
=
{
' '
};
char
tmpVals
[
36
]
=
{
0
};
strncpy
(
tmpVals
,
line
,
8
);
sscanf
(
tmpVals
,
"%d"
,
&
i
);
...
...
model.cpp
View file @
ecd93ef4
...
...
@@ -48,8 +48,8 @@ int bioem_model::readModel(const char* filemodel)
exit
(
0
);
}
char
line
[
512
]
=
{
' '
};
char
tmpLine
[
512
]
=
{
' '
};
char
line
[
512
]
=
{
0
};
char
tmpLine
[
512
]
=
{
0
};
int
numres
=
0
;
NormDen
=
0.0
;
...
...
@@ -57,7 +57,7 @@ int bioem_model::readModel(const char* filemodel)
// for eachline in the file
while
(
!
input
.
eof
())
{
input
.
getline
(
line
,
51
2
);
input
.
getline
(
line
,
51
1
);
strncpy
(
tmpLine
,
line
,
strlen
(
line
));
char
*
token
=
strtok
(
tmpLine
,
" "
);
...
...
@@ -78,12 +78,12 @@ int bioem_model::readModel(const char* filemodel)
47 - 54 Real(8.3) z Orthogonal coordinates for Z in
*/
char
name
[
5
]
=
{
"PPP"
};
char
resName
[
3
]
=
{
' '
};
char
name
[
5
]
=
{
0
};
char
resName
[
4
]
=
{
0
};
float
x
=
0.0
;
float
y
=
0.0
;
float
z
=
0.0
;
char
tmp
[
6
]
=
{
' '
};
char
tmp
[
6
]
=
{
0
};
// parse name
strncpy
(
tmp
,
line
+
12
,
4
);
...
...
@@ -94,7 +94,7 @@ int bioem_model::readModel(const char* filemodel)
sscanf
(
tmp
,
"%s"
,
resName
);
// parse x, y, z
char
tmpVals
[
36
]
=
{
' '
};
char
tmpVals
[
36
]
=
{
0
};
strncpy
(
tmpVals
,
line
+
30
,
8
);
sscanf
(
tmpVals
,
"%f"
,
&
x
);
...
...
@@ -213,25 +213,25 @@ myfloat_t bioem_model::getAminoAcidRad(char *name)
myfloat_t
iaa
=
0
;
if
(
std
::
strcmp
(
name
,
"CYS"
)
==
0
)
iaa
=
2.75
;
if
(
std
::
strcmp
(
name
,
"PHE"
)
==
0
)
iaa
=
3.2
;
if
(
std
::
strcmp
(
name
,
"LEU"
)
==
0
)
iaa
=
3.1
;
if
(
std
::
strcmp
(
name
,
"TRP"
)
==
0
)
iaa
=
3.4
;
if
(
std
::
strcmp
(
name
,
"VAL"
)
==
0
)
iaa
=
2.95
;
if
(
std
::
strcmp
(
name
,
"ILE"
)
==
0
)
iaa
=
3.1
;
if
(
std
::
strcmp
(
name
,
"MET"
)
==
0
)
iaa
=
3.1
;
if
(
std
::
strcmp
(
name
,
"HIS"
)
==
0
)
iaa
=
3.05
;
if
(
std
::
strcmp
(
name
,
"TYR"
)
==
0
)
iaa
=
3.25
;
if
(
std
::
strcmp
(
name
,
"ALA"
)
==
0
)
iaa
=
2.5
;
if
(
std
::
strcmp
(
name
,
"GLY"
)
==
0
)
iaa
=
2.25
;
if
(
std
::
strcmp
(
name
,
"PRO"
)
==
0
)
iaa
=
2.8
;
if
(
std
::
strcmp
(
name
,
"ASN"
)
==
0
)
iaa
=
2.85
;
if
(
std
::
strcmp
(
name
,
"THR"
)
==
0
)
iaa
=
2.8
;
if
(
std
::
strcmp
(
name
,
"SER"
)
==
0
)
iaa
=
2.6
;
if
(
std
::
strcmp
(
name
,
"ARG"
)
==
0
)
iaa
=
3.3
;
if
(
std
::
strcmp
(
name
,
"GLN"
)
==
0
)
iaa
=
3.0
;
if
(
std
::
strcmp
(
name
,
"ASP"
)
==
0
)
iaa
=
2.8
;
if
(
std
::
strcmp
(
name
,
"LYS"
)
==
0
)
iaa
=
3.2
;
if
(
std
::
strcmp
(
name
,
"GLU"
)
==
0
)
iaa
=
2.95
;
else
if
(
std
::
strcmp
(
name
,
"PHE"
)
==
0
)
iaa
=
3.2
;
else
if
(
std
::
strcmp
(
name
,
"LEU"
)
==
0
)
iaa
=
3.1
;
else
if
(
std
::
strcmp
(
name
,
"TRP"
)
==
0
)
iaa
=
3.4
;
else
if
(
std
::
strcmp
(
name
,
"VAL"
)
==
0
)
iaa
=
2.95
;
else
if
(
std
::
strcmp
(
name
,
"ILE"
)
==
0
)
iaa
=
3.1
;
else
if
(
std
::
strcmp
(
name
,
"MET"
)
==
0
)
iaa
=
3.1
;
else
if
(
std
::
strcmp
(
name
,
"HIS"
)
==
0
)
iaa
=
3.05
;
else
if
(
std
::
strcmp
(
name
,
"TYR"
)
==
0
)
iaa
=
3.25
;
else
if
(
std
::
strcmp
(
name
,
"ALA"
)
==
0
)
iaa
=
2.5
;
else
if
(
std
::
strcmp
(
name
,
"GLY"
)
==
0
)
iaa
=
2.25
;
else
if
(
std
::
strcmp
(
name
,
"PRO"
)
==
0
)
iaa
=
2.8
;
else
if
(
std
::
strcmp
(
name
,
"ASN"
)
==
0
)
iaa
=
2.85
;
else
if
(
std
::
strcmp
(
name
,
"THR"
)
==
0
)
iaa
=
2.8
;
else
if
(
std
::
strcmp
(
name
,
"SER"
)
==
0
)
iaa
=
2.6
;
else
if
(
std
::
strcmp
(
name
,
"ARG"
)
==
0
)
iaa
=
3.3
;
else
if
(
std
::
strcmp
(
name
,
"GLN"
)
==
0
)
iaa
=
3.0
;
else
if
(
std
::
strcmp
(
name
,
"ASP"
)
==
0
)
iaa
=
2.8
;
else
if
(
std
::
strcmp
(
name
,
"LYS"
)
==
0
)
iaa
=
3.2
;
else
if
(
std
::
strcmp
(
name
,
"GLU"
)
==
0
)
iaa
=
2.95
;
if
(
iaa
==
0
)
{
...
...
@@ -248,25 +248,25 @@ myfloat_t bioem_model::getAminoAcidDensity(char *name)
myfloat_t
iaa
=
0.0
;
if
(
std
::
strcmp
(
name
,
"CYS"
)
==
0
)
iaa
=
64.0
;
if
(
std
::
strcmp
(
name
,
"PHE"
)
==
0
)
iaa
=
88.0
;
if
(
std
::
strcmp
(
name
,
"LEU"
)
==
0
)
iaa
=
72.0
;
if
(
std
::
strcmp
(
name
,
"TRP"
)
==
0
)
iaa
=
108.0
;
if
(
std
::
strcmp
(
name
,
"VAL"
)
==
0
)
iaa
=
64.0
;
if
(
std
::
strcmp
(
name
,
"ILE"
)
==
0
)
iaa
=
72.0
;
if
(
std
::
strcmp
(
name
,
"MET"
)
==
0
)
iaa
=
80.0
;
if
(
std
::
strcmp
(
name
,
"HIS"
)
==
0
)
iaa
=
82.0
;
if
(
std
::
strcmp
(
name
,
"TYR"
)
==
0
)
iaa
=
96.0
;
if
(
std
::
strcmp
(
name
,
"ALA"
)
==
0
)
iaa
=
48.0
;
if
(
std
::
strcmp
(
name
,
"GLY"
)
==
0
)
iaa
=
40.0
;
if
(
std
::
strcmp
(
name
,
"PRO"
)
==
0
)
iaa
=
62.0
;
if
(
std
::
strcmp
(
name
,
"ASN"
)
==
0
)
iaa
=
66.0
;
if
(
std
::
strcmp
(
name
,
"THR"
)
==
0
)
iaa
=
64.0
;
if
(
std
::
strcmp
(
name
,
"SER"
)
==
0
)
iaa
=
56.0
;
if
(
std
::
strcmp
(
name
,
"ARG"
)
==
0
)
iaa
=
93.0
;
if
(
std
::
strcmp
(
name
,
"GLN"
)
==
0
)
iaa
=
78.0
;
if
(
std
::
strcmp
(
name
,
"ASP"
)
==
0
)
iaa
=
59.0
;
if
(
std
::
strcmp
(
name
,
"LYS"
)
==
0
)
iaa
=
79.0
;
if
(
std
::
strcmp
(
name
,
"GLU"
)
==
0
)
iaa
=
53.0
;
else
if
(
std
::
strcmp
(
name
,
"PHE"
)
==
0
)
iaa
=
88.0
;
else
if
(
std
::
strcmp
(
name
,
"LEU"
)
==
0
)
iaa
=
72.0
;
else
if
(
std
::
strcmp
(
name
,
"TRP"
)
==
0
)
iaa
=
108.0
;
else
if
(
std
::
strcmp
(
name
,
"VAL"
)
==
0
)
iaa
=
64.0
;
else
if
(
std
::
strcmp
(
name
,
"ILE"
)
==
0
)
iaa
=
72.0
;
else
if
(
std
::
strcmp
(
name
,
"MET"
)
==
0
)
iaa
=
80.0
;
else
if
(
std
::
strcmp
(
name
,
"HIS"
)
==
0
)
iaa
=
82.0
;
else
if
(
std
::
strcmp
(
name
,
"TYR"
)
==
0
)
iaa
=
96.0
;
else
if
(
std
::
strcmp
(
name
,
"ALA"
)
==
0
)
iaa
=
48.0
;
else
if
(
std
::
strcmp
(
name
,
"GLY"
)
==
0
)
iaa
=
40.0
;
else
if
(
std
::
strcmp
(
name
,
"PRO"
)
==
0
)
iaa
=
62.0
;
else
if
(
std
::
strcmp
(
name
,
"ASN"
)
==
0
)
iaa
=
66.0
;
else
if
(
std
::
strcmp
(
name
,
"THR"
)
==
0
)
iaa
=
64.0
;
else
if
(
std
::
strcmp
(
name
,
"SER"
)
==
0
)
iaa
=
56.0
;
else
if
(
std
::
strcmp
(
name
,
"ARG"
)
==
0
)
iaa
=
93.0
;
else
if
(
std
::
strcmp
(
name
,
"GLN"
)
==
0
)
iaa
=
78.0
;
else
if
(
std
::
strcmp
(
name
,
"ASP"
)
==
0
)
iaa
=
59.0
;
else
if
(
std
::
strcmp
(
name
,
"LYS"
)
==
0
)
iaa
=
79.0
;
else
if
(
std
::
strcmp
(
name
,
"GLU"
)
==
0
)
iaa
=
53.0
;
if
(
iaa
==
0.0
)
{
...
...
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