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tsoc
openmm
Commits
d52b4225
Commit
d52b4225
authored
Jan 08, 2020
by
peastman
Browse files
Fixed incorrect formatting
parent
edbc8407
Changes
2
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2 changed files
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3 additions
and
3 deletions
+3
-3
openmmapi/include/openmm/NoseHooverChain.h
openmmapi/include/openmm/NoseHooverChain.h
+1
-1
openmmapi/include/openmm/NoseHooverIntegrator.h
openmmapi/include/openmm/NoseHooverIntegrator.h
+2
-2
No files found.
openmmapi/include/openmm/NoseHooverChain.h
View file @
d52b4225
...
@@ -258,7 +258,7 @@ private:
...
@@ -258,7 +258,7 @@ private:
// The suffix used to distinguish NH chains, e.g. for Drude particles vs. regular particles.
// The suffix used to distinguish NH chains, e.g. for Drude particles vs. regular particles.
int
chainID
;
int
chainID
;
std
::
vector
<
int
>
thermostatedAtoms
;
std
::
vector
<
int
>
thermostatedAtoms
;
std
::
vector
<
std
::
pair
<
int
,
int
>>
thermostatedPairs
;
std
::
vector
<
std
::
pair
<
int
,
int
>
>
thermostatedPairs
;
};
};
}
// namespace OpenMM
}
// namespace OpenMM
...
...
openmmapi/include/openmm/NoseHooverIntegrator.h
View file @
d52b4225
...
@@ -230,7 +230,7 @@ public:
...
@@ -230,7 +230,7 @@ public:
/**
/**
* Get a list of all connected Drude-like pairs, and their target relative temperature, in the system.
* Get a list of all connected Drude-like pairs, and their target relative temperature, in the system.
*/
*/
const
std
::
vector
<
std
::
tuple
<
int
,
int
,
double
>>
&
getAllThermostatedPairs
()
const
{
return
allPairs
;
}
const
std
::
vector
<
std
::
tuple
<
int
,
int
,
double
>
>
&
getAllThermostatedPairs
()
const
{
return
allPairs
;
}
protected:
protected:
/**
/**
* Advance any Nose-Hoover chains associated with this integrator and determine
* Advance any Nose-Hoover chains associated with this integrator and determine
...
@@ -267,7 +267,7 @@ protected:
...
@@ -267,7 +267,7 @@ protected:
std
::
vector
<
NoseHooverChain
>
noseHooverChains
;
std
::
vector
<
NoseHooverChain
>
noseHooverChains
;
std
::
vector
<
int
>
allAtoms
;
std
::
vector
<
int
>
allAtoms
;
std
::
vector
<
std
::
tuple
<
int
,
int
,
double
>>
allPairs
;
std
::
vector
<
std
::
tuple
<
int
,
int
,
double
>
>
allPairs
;
bool
forcesAreValid
;
bool
forcesAreValid
;
Kernel
vvKernel
,
nhcKernel
;
Kernel
vvKernel
,
nhcKernel
;
bool
hasSubsystemThermostats_
;
bool
hasSubsystemThermostats_
;
...
...
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