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Martin Kurečka
Plumed AlphaFold
Commits
a99dea7f
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Commit
a99dea7f
authored
10 years ago
by
Giovanni Bussi
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Merge branch 'v2.0' into v2.1
parents
b9a46c1e
8ad7c9b0
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CHANGES/v2.0.txt
+4
-0
4 additions, 0 deletions
CHANGES/v2.0.txt
src/bias/BiasValue.cpp
+5
-0
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src/bias/BiasValue.cpp
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0 deletions
CHANGES/v2.0.txt
+
4
−
0
View file @
a99dea7f
...
...
@@ -131,10 +131,14 @@ Unreleased changes (will be included in 2.0.4)
See <a href="http://github.com/plumed/plumed2/commits/v2.0">branch v2.0 on git repository</a>.
For users:
- Fixed a bug in \ref BIASVALUE that could produce wrong acceptance with replica exchange simulations.
- Fixed a few innocuous memory leaks.
- Fixed reader for xyz files, that now correctly detecs missing columns. Also a related regtest has
been changed.
For developers:
- Renamed Value.cpp to BiasValue.cpp
*/
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src/bias/Value.cpp
→
src/bias/
Bias
Value.cpp
+
5
−
0
View file @
a99dea7f
...
...
@@ -97,6 +97,7 @@ void BiasValue::registerKeywords(Keywords& keys){
"these quantities will named with the arguments of the bias followed by "
"the character string _bias. These quantities tell the user how much the bias is "
"due to each of the colvars."
);
keys
.
addOutputComponent
(
"bias"
,
"default"
,
"total bias"
);
}
BiasValue
::
BiasValue
(
const
ActionOptions
&
ao
)
:
...
...
@@ -110,15 +111,19 @@ PLUMED_BIAS_INIT(ao)
string
ss
=
getPntrToArgument
(
i
)
->
getName
()
+
"_bias"
;
addComponent
(
ss
);
componentIsNotPeriodic
(
ss
);
}
addComponent
(
"bias"
);
componentIsNotPeriodic
(
"bias"
);
}
void
BiasValue
::
calculate
(){
double
bias
=
0.0
;
for
(
unsigned
i
=
0
;
i
<
getNumberOfArguments
()
;
++
i
){
double
val
;
val
=
getArgument
(
i
);
// log<<"BIAS "<<val<<"\n";
getPntrToComponent
(
i
)
->
set
(
val
);
setOutputForce
(
i
,
-
1.
);
bias
+=
val
;
}
getPntrToComponent
(
getNumberOfArguments
())
->
set
(
bias
);
}
}
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