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Martin Kurečka
Plumed AlphaFold
Commits
29b9f7ba
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Commit
29b9f7ba
authored
11 years ago
by
Giovanni Bussi
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Fix
It was not compiling on BGQ
parent
67c64d59
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CHANGES/v2.0.txt
+1
-0
1 addition, 0 deletions
CHANGES/v2.0.txt
src/analysis/Analysis.cpp
+1
-1
1 addition, 1 deletion
src/analysis/Analysis.cpp
with
2 additions
and
1 deletion
CHANGES/v2.0.txt
+
1
−
0
View file @
29b9f7ba
...
@@ -105,6 +105,7 @@ Unreleased changes (will be included in 2.0.3)
...
@@ -105,6 +105,7 @@ Unreleased changes (will be included in 2.0.3)
See <a href="http://github.com/plumed/plumed2/tree/v2.0">branch v2.0 on git repository</a>.
See <a href="http://github.com/plumed/plumed2/tree/v2.0">branch v2.0 on git repository</a>.
For users:
For users:
- Now compiles on Blue Gene Q with IBM compilers.
- Several small fixes in documentation and log file.
- Several small fixes in documentation and log file.
For developers:
For developers:
...
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src/analysis/Analysis.cpp
+
1
−
1
View file @
29b9f7ba
...
@@ -133,7 +133,7 @@ ofmt("%f")
...
@@ -133,7 +133,7 @@ ofmt("%f")
parse
(
"RUN"
,
freq
);
parse
(
"RUN"
,
freq
);
log
.
printf
(
" running analysis every %u steps
\n
"
,
freq
);
log
.
printf
(
" running analysis every %u steps
\n
"
,
freq
);
if
(
freq
%
getStride
()
!=
0
)
error
(
"Frequncy of running is not a multiple of the stride"
);
if
(
freq
%
getStride
()
!=
0
)
error
(
"Frequncy of running is not a multiple of the stride"
);
ndata
=
std
::
floor
(
freq
/
getStride
()
)
;
ndata
=
freq
/
getStride
();
data
.
resize
(
ndata
);
data
.
resize
(
ndata
);
for
(
unsigned
i
=
0
;
i
<
ndata
;
++
i
){
data
[
i
].
resize
(
getNumberOfArguments
()
);
}
for
(
unsigned
i
=
0
;
i
<
ndata
;
++
i
){
data
[
i
].
resize
(
getNumberOfArguments
()
);
}
logweights
.
resize
(
ndata
);
logweights
.
resize
(
ndata
);
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