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Martin Kurečka
Plumed AlphaFold
Commits
c71a5e3b
There was an error fetching the commit references. Please try again later.
Commit
c71a5e3b
authored
8 years ago
by
Carlo Camilloni
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GRID: more informative error message when looking for values outside the grid
[makedoc]
parent
43b67fc0
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CHANGES/v2.2.txt
+2
-0
2 additions, 0 deletions
CHANGES/v2.2.txt
src/tools/Grid.cpp
+1
-1
1 addition, 1 deletion
src/tools/Grid.cpp
with
3 additions
and
1 deletion
CHANGES/v2.2.txt
+
2
−
0
View file @
c71a5e3b
...
@@ -143,6 +143,8 @@ Version 2.2.3 ()
...
@@ -143,6 +143,8 @@ Version 2.2.3 ()
For users:
For users:
- Updated patch for gromacs 5.1.x to fix a problem when plumed was trying to write to an already
- Updated patch for gromacs 5.1.x to fix a problem when plumed was trying to write to an already
closed gromacs log file.
closed gromacs log file.
- When looking for a value outside the GRID now the error include the name of the responsible
collective variable
For developers:
For developers:
...
...
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src/tools/Grid.cpp
+
1
−
1
View file @
c71a5e3b
...
@@ -171,7 +171,7 @@ Grid::index_t Grid::getIndex(const vector<unsigned> & indices) const {
...
@@ -171,7 +171,7 @@ Grid::index_t Grid::getIndex(const vector<unsigned> & indices) const {
if
(
indices
[
i
]
>=
nbin_
[
i
])
{
if
(
indices
[
i
]
>=
nbin_
[
i
])
{
std
::
string
is
;
std
::
string
is
;
Tools
::
convert
(
i
,
is
);
Tools
::
convert
(
i
,
is
);
std
::
string
msg
=
"ERROR: the system is looking for a value outside the grid along the "
+
is
;
std
::
string
msg
=
"ERROR: the system is looking for a value outside the grid along the "
+
is
+
" ("
+
getArgNames
()[
i
]
+
")"
;
plumed_merror
(
msg
+
" index!"
);
plumed_merror
(
msg
+
" index!"
);
}
}
index_t
index
=
indices
[
dimension_
-
1
];
index_t
index
=
indices
[
dimension_
-
1
];
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