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tsoc
openmm
Commits
2e2eb7af
Unverified
Commit
2e2eb7af
authored
Nov 16, 2020
by
peastman
Committed by
GitHub
Nov 16, 2020
Browse files
Fixed check for subsystem thermostats (#2924)
parent
83dcb4e2
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openmmapi/src/NoseHooverIntegrator.cpp
openmmapi/src/NoseHooverIntegrator.cpp
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openmmapi/src/NoseHooverIntegrator.cpp
View file @
2e2eb7af
...
...
@@ -82,7 +82,7 @@ int NoseHooverIntegrator::addSubsystemThermostat(const std::vector<int>& thermos
int
chainLength
,
int
numMTS
,
int
numYoshidaSuzuki
)
{
int
chainID
=
noseHooverChains
.
size
();
// check if one thermostat already applies to all atoms or pairs
if
(
(
chainID
>
0
)
&&
(
noseHooverChains
[
0
].
getThermostatedAtoms
().
size
()
*
noseHooverChains
[
0
].
getThermostatedPairs
().
size
()
==
0
)
)
{
if
(
(
chainID
>
0
)
&&
(
noseHooverChains
[
0
].
getThermostatedAtoms
().
size
()
+
noseHooverChains
[
0
].
getThermostatedPairs
().
size
()
==
0
)
)
{
throw
OpenMMException
(
"Cannot add thermostat, since one of the thermostats already in the integrator applies to all particles. "
"To manually add thermostats, use the constructor that takes only the "
...
...
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