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Martin Kurečka
Plumed AlphaFold
Commits
a2f1d795
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Commit
a2f1d795
authored
9 years ago
by
Gareth Tribello
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Fixed ClusterDiameter CV
parent
0c874185
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regtest/adjmat/rt-dfg2/size.reference
+1
-1
1 addition, 1 deletion
regtest/adjmat/rt-dfg2/size.reference
src/adjmat/ClusterDiameter.cpp
+2
-2
2 additions, 2 deletions
src/adjmat/ClusterDiameter.cpp
with
3 additions
and
3 deletions
regtest/adjmat/rt-dfg2/size.reference
+
1
−
1
View file @
a2f1d795
#! FIELDS time size2a dia2a
0.000000 78.0000
2.3294
0.000000 78.0000
1.1541
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src/adjmat/ClusterDiameter.cpp
+
2
−
2
View file @
a2f1d795
...
...
@@ -69,8 +69,8 @@ ClusterAnalysisBase(ao)
if
(
clustr
>
getNumberOfNodes
()
)
error
(
"cluster selected is invalid - too few atoms in system"
);
// Create the task list
for
(
unsigned
i
=
1
;
i
<
getNumberOfNodes
();
++
i
){
for
(
unsigned
j
=
0
;
j
<
i
;
++
j
)
addTaskToList
(
i
*
getNumberOfNodes
()
+
j
);
for
(
unsigned
i
=
0
;
i
<
getNumberOfNodes
();
++
i
){
for
(
unsigned
j
=
0
;
j
<
getNumberOfNodes
()
;
++
j
)
addTaskToList
(
i
*
getNumberOfNodes
()
+
j
);
}
// Now create a higest vessel
addVessel
(
"HIGHEST"
,
""
,
-
1
);
setupAtomLists
();
...
...
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